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)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 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 -0.454038E+00 0.172406E+00 0.128872E+00 0.330276E+00 0.238143E-01 3 3 3 1 0.551375E+00 0.639516E-01 -0.951895E-01 -0.323316E+00 0.153885E-01 2 2 2 2 0.158740E+00 -0.133655E+00 -0.642882E+00 -0.543515E+00 0.885594E+00 0 0 0 3 0.734529E+00 0.710591E+00 -0.610960E-01 -0.293506E+00 0.480474E-02 0 0 0 4 0.845327E+00 0.123363E+01 -0.412936E-01 -0.263935E+00 0.174248E-02 0 0 0 5 0.934414E+00 0.178958E+01 -0.313355E-01 -0.244264E+00 0.856374E-03 0 0 0 6 0.101273E+01 0.238637E+01 -0.250804E-01 -0.229096E+00 0.482652E-03 0 0 0 7 0.108400E+01 0.302418E+01 -0.207516E-01 -0.216707E+00 0.296063E-03 0 0 0 8 0.115010E+01 0.370172E+01 -0.175774E-01 -0.206255E+00 0.192790E-03 0 0 0 9 0.121213E+01 0.441740E+01 -0.151558E-01 -0.197246E+00 0.131360E-03 0 0 0 10 0.127083E+01 0.516961E+01 -0.132528E-01 -0.189357E+00 0.927773E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.391229E-01 0.728555E-01 0.643555E-01 -0.463092E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87855 3.09527 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81209 4.70396 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07046 0.00000 0.99299 LO COEFFICIENT: l,A,B,C 2 0.97405 0.24051 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 -0.487554E+00 0.181017E+00 0.159409E+00 0.388685E+00 0.271784E-01 3 3 3 1 0.502088E+00 -0.249866E+00 -0.142284E+00 -0.364122E+00 0.212744E-01 2 2 2 2 0.608293E-01 -0.984223E-01 -0.123049E+01 -0.160003E+01 0.186820E+01 0 0 0 3 0.851539E+00 0.852822E+00 -0.625527E-01 -0.319081E+00 0.365666E-02 0 0 0 4 0.995450E+00 0.158062E+01 -0.406182E-01 -0.283851E+00 0.120577E-02 0 0 0 5 0.110674E+01 0.234204E+01 -0.303515E-01 -0.261520E+00 0.571223E-03 0 0 0 6 0.120303E+01 0.315420E+01 -0.240913E-01 -0.244658E+00 0.315504E-03 0 0 0 7 0.128991E+01 0.401923E+01 -0.198312E-01 -0.231053E+00 0.191102E-03 0 0 0 8 0.137006E+01 0.493620E+01 -0.167409E-01 -0.219667E+00 0.123389E-03 0 0 0 9 0.144501E+01 0.590345E+01 -0.144004E-01 -0.209908E+00 0.835714E-04 0 0 0 10 0.151575E+01 0.691911E+01 -0.125707E-01 -0.201399E+00 0.587691E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.283165E+00 0.595518E+00 0.977605E+00 0.346671E-01 0 3 0 2 -0.708767E+00 -0.365764E+00 0.169379E+00 0.132870E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89291 2.73099 0.00000 LO COEFFICIENT: l,A,B,C 0 1.29303 0.00000 -2.22633 LO COEFFICIENT: l,A,B,C 1 0.88914 3.13757 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99773 0.04932 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98226 0.00000 0.08430 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 -0.469238E+00 0.239940E-01 0.130476E+00 0.334308E+00 0.318750E-01 1 1 1 1 0.479890E+00 0.530373E-01 -0.148594E+00 -0.349836E+00 0.453327E-01 0 0 0 2 0.635177E+00 0.414481E+00 -0.756871E-01 -0.301288E+00 0.872202E-02 0 0 0 3 0.738245E+00 0.809094E+00 -0.513558E-01 -0.273012E+00 0.329006E-02 0 0 0 4 0.824466E+00 0.125201E+01 -0.383303E-01 -0.252266E+00 0.156730E-02 0 0 0 5 0.901044E+00 0.174152E+01 -0.301591E-01 -0.235853E+00 0.850574E-03 0 0 0 6 0.970936E+00 0.227456E+01 -0.245781E-01 -0.222354E+00 0.503633E-03 0 0 0 7 0.103576E+01 0.284827E+01 -0.205489E-01 -0.210966E+00 0.317847E-03 0 0 0 8 0.109653E+01 0.346014E+01 -0.175212E-01 -0.201181E+00 0.210727E-03 0 0 0 9 0.115395E+01 0.410807E+01 -0.151750E-01 -0.192649E+00 0.145328E-03 0 0 0 10 0.120854E+01 0.479022E+01 -0.133119E-01 -0.185121E+00 0.103525E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.183519E-01 -0.460511E-01 0.404306E-01 -0.355479E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84148 3.02625 0.00000 LO COEFFICIENT: l,A,B,C 0 0.03902 0.00000 0.99766 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 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06233 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.03602 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.03602 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= 0.01141 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01141 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01141 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01141 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01141 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01141 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01141 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01141 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02332 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02332 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01425 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01425 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01425 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01425 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00524 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00524 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00524 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00524 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00524 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00524 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00524 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00524 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00288 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00288 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00288 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00288 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00288 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00288 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00288 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00288 Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 208.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.730 122.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 191.690 Mflops Seclr4(Backtransform (CPU)) : 0.240 23.761 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 597 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5504425 -3.5504425 -3.5424639 -3.5424639 -3.5408596 -3.5390497 -2.9736703 -2.9733026 -2.1787179 -2.1786654 -2.1781318 -2.1779772 -2.1772032 -2.1772032 -2.1770710 -2.1770710 -2.1760835 -2.1760461 -0.4963280 -0.3971049 -0.0042677 0.0928167 0.1389465 0.1389465 0.1747699 0.2345844 0.2345844 0.2748032 0.2943054 0.3494310 0.3573881 0.3573881 0.3963830 0.4764498 0.5780039 0.5780039 0.6146003 0.7296430 0.7630809 0.8250422 0.8250422 0.8258123 0.9270811 1.0975146 1.1368310 1.1368310 1.1624800 1.2066616 1.2195539 1.2195539 1.3338909 1.3739624 1.5009860 1.5082347 1.5082347 1.6336796 1.6336796 1.6419245 1.7083010 1.7083010 1.7564681 1.7744705 1.8146223 1.9698119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1206.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 748.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 281.012 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.00000 0.06667 2 MATRIX SIZE 601 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504427 -3.5504427 -3.5424639 -3.5424639 -3.5408598 -3.5390527 -2.9736701 -2.9733029 -2.1787202 -2.1786622 -2.1781313 -2.1779765 -2.1772097 -2.1772097 -2.1770760 -2.1770760 -2.1761171 -2.1760511 -0.4958942 -0.3980003 -0.0024115 0.0924836 0.1386509 0.1386509 0.1747708 0.2351029 0.2351029 0.2753212 0.2943497 0.3494308 0.3578536 0.3578536 0.3963836 0.4690647 0.5751663 0.5751663 0.6208559 0.7295941 0.7623579 0.8253495 0.8296591 0.8296591 0.9262441 1.0966702 1.1357638 1.1357638 1.1665369 1.2076670 1.2166173 1.2166173 1.3324557 1.3755315 1.5100019 1.5145564 1.5145564 1.6032073 1.6032073 1.6418911 1.7406691 1.7423714 1.7423714 1.7734091 1.8160508 1.9432855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 589 allocate HS 2.6 MB allocate Z 13.5 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 589 2 allocate phsc 0.0 MB dimensions 589 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1702.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 358.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 144.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.537 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.00000 0.13333 3 MATRIX SIZE 589 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504413 -3.5504413 -3.5424637 -3.5424637 -3.5408595 -3.5390517 -2.9736694 -2.9733035 -2.1787225 -2.1786434 -2.1781262 -2.1779705 -2.1771613 -2.1771613 -2.1770555 -2.1770555 -2.1760995 -2.1760087 -0.4946304 -0.4005538 0.0029658 0.0914540 0.1378508 0.1378508 0.1747735 0.2365529 0.2365529 0.2769387 0.2945839 0.3494317 0.3592229 0.3592229 0.3963867 0.4504071 0.5674414 0.5674414 0.6361891 0.7294223 0.7603309 0.8241300 0.8427715 0.8427715 0.9244677 1.0908773 1.1311296 1.1311296 1.1783468 1.2104982 1.2104982 1.2151796 1.3288772 1.3794878 1.5278466 1.5278466 1.5348214 1.5602610 1.5602610 1.6417051 1.7022408 1.7695622 1.8002253 1.8002253 1.8202605 1.8894968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 629.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 105.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.00000 0.20000 4 MATRIX SIZE 604 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504441 -3.5504441 -3.5424637 -3.5424637 -3.5408576 -3.5390551 -2.9736685 -2.9733044 -2.1787451 -2.1786656 -2.1781269 -2.1780210 -2.1771866 -2.1771866 -2.1770931 -2.1770931 -2.1761042 -2.1760258 -0.4926587 -0.4043911 0.0113086 0.0896225 0.1366739 0.1366739 0.1747771 0.2386399 0.2386399 0.2798526 0.2949166 0.3494303 0.3613867 0.3613867 0.3963483 0.4262214 0.5566308 0.5566308 0.6550273 0.7290317 0.7573112 0.8225345 0.8626463 0.8626463 0.9234005 1.0760608 1.1195963 1.1195963 1.1968631 1.2071461 1.2071461 1.2356348 1.3244528 1.3844598 1.5002691 1.5002691 1.5685796 1.5685796 1.5694833 1.6413518 1.6543842 1.7590170 1.8268978 1.8348212 1.8612270 1.8612270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 708.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1062.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 159.826 Mflops Seclr4(Backtransform (CPU)) : 0.020 303.565 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.00000 0.26667 5 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504444 -3.5504444 -3.5424643 -3.5424643 -3.5408599 -3.5390555 -2.9736674 -2.9733055 -2.1787511 -2.1786658 -2.1781285 -2.1780457 -2.1772332 -2.1772332 -2.1771242 -2.1771242 -2.1761184 -2.1760478 -0.4902026 -0.4089400 0.0217548 0.0868491 0.1353930 0.1353930 0.1747713 0.2409647 0.2409647 0.2843288 0.2953095 0.3494267 0.3641157 0.3641157 0.3963451 0.4004177 0.5448577 0.5448577 0.6737194 0.7282748 0.7538188 0.8209597 0.8873869 0.8873869 0.9247491 1.0539977 1.0998207 1.0998207 1.2102719 1.2102719 1.2204751 1.2691205 1.3201486 1.3893854 1.4578453 1.4578453 1.5995557 1.6021030 1.6021030 1.6049082 1.6466460 1.7316393 1.8014145 1.8354085 1.9141564 1.9141564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1947.874 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 262.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.560 87.545 Mflops Seclr4(Backtransform (CPU)) : 0.280 21.683 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.00000 0.33333 6 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504446 -3.5504446 -3.5424665 -3.5424665 -3.5408591 -3.5390557 -2.9736664 -2.9733065 -2.1787542 -2.1786560 -2.1781645 -2.1780825 -2.1771883 -2.1771883 -2.1771278 -2.1771278 -2.1760783 -2.1760458 -0.4876131 -0.4134835 0.0332039 0.0829633 0.1342174 0.1342174 0.1747483 0.2431319 0.2431319 0.2908035 0.2956884 0.3494269 0.3670422 0.3670422 0.3754168 0.3963429 0.5339929 0.5339929 0.6902422 0.7268832 0.7504722 0.8196677 0.9153388 0.9153388 0.9297877 1.0289650 1.0740071 1.0740071 1.2188156 1.2188156 1.2467888 1.3123255 1.3165450 1.3935762 1.4200511 1.4200511 1.5585178 1.5894801 1.6401774 1.6401774 1.6776780 1.7005782 1.7916031 1.8446960 1.9225155 1.9225155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1273.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 116.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 114.467 Mflops Seclr4(Backtransform (CPU)) : 0.110 55.330 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.00000 0.40000 7 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504447 -3.5504447 -3.5424655 -3.5424655 -3.5408581 -3.5390559 -2.9736655 -2.9733073 -2.1787592 -2.1786517 -2.1781630 -2.1780743 -2.1771914 -2.1771914 -2.1771075 -2.1771075 -2.1760674 -2.1760481 -0.4853796 -0.4172124 0.0442774 0.0779753 0.1333285 0.1333285 0.1747568 0.2447919 0.2447919 0.2959859 0.2995633 0.3494267 0.3529981 0.3695807 0.3695807 0.3963415 0.5256470 0.5256470 0.7035295 0.7244433 0.7478611 0.8187800 0.9389298 0.9449483 0.9449483 1.0045810 1.0451700 1.0451700 1.2294432 1.2294432 1.2718012 1.3139909 1.3616561 1.3902684 1.3902684 1.3965987 1.5199399 1.5465341 1.6778306 1.6778306 1.6808945 1.7216594 1.7943751 1.8530156 1.8892405 1.8892405 1.9762439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 545.764 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 739.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 134.047 Mflops Seclr4(Backtransform (CPU)) : 0.020 304.317 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.00000 0.46667 8 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5504448 -3.5504448 -3.5424655 -3.5424655 -3.5408582 -3.5390560 -2.9736651 -2.9733077 -2.1787632 -2.1786464 -2.1781624 -2.1780771 -2.1771935 -2.1771935 -2.1771105 -2.1771105 -2.1760659 -2.1760496 -0.4840600 -0.4193401 0.0526368 0.0730188 0.1328522 0.1328522 0.1747574 0.2456810 0.2456810 0.2961493 0.3095081 0.3357959 0.3494277 0.3710703 0.3710703 0.3963408 0.5210987 0.5210987 0.7131299 0.7204846 0.7464357 0.8183336 0.9500346 0.9729026 0.9729026 0.9853286 1.0174432 1.0174432 1.2373422 1.2373422 1.2884707 1.3126696 1.3728763 1.3728763 1.3981693 1.4097777 1.4964609 1.4974848 1.6761621 1.7056076 1.7056076 1.7446372 1.8094613 1.8580963 1.8596729 1.8596729 1.9315537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 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) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 456.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 406.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 84.983 Mflops Seclr4(Backtransform (CPU)) : 0.070 83.111 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 4.2 K= 0.00000 0.04000 0.00000 9 MATRIX SIZE 603 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5504138 -3.5504100 -3.5424978 -3.5424949 -3.5408525 -3.5390565 -2.9736683 -2.9733035 -2.1787322 -2.1786640 -2.1781227 -2.1780195 -2.1772059 -2.1772044 -2.1770728 -2.1770693 -2.1760783 -2.1760679 -0.4955270 -0.3968643 -0.0032899 0.0932994 0.1377155 0.1392196 0.1754144 0.2310909 0.2341712 0.2750318 0.2947705 0.3488182 0.3538305 0.3560131 0.3977168 0.4779073 0.5638945 0.5780433 0.6259720 0.7298853 0.7677303 0.8229800 0.8269545 0.8320035 0.9277141 1.0986006 1.1255264 1.1338542 1.1689797 1.2042091 1.2073756 1.2158027 1.3463467 1.3863888 1.4994881 1.5030810 1.5075632 1.6355318 1.6370617 1.6373898 1.6979179 1.7020768 1.7784874 1.7838081 1.8298646 1.9726167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 427.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 279.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.340 87.093 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.04000 0.06667 10 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504129 -3.5504099 -3.5424977 -3.5424949 -3.5408525 -3.5390593 -2.9736680 -2.9733037 -2.1787216 -2.1786585 -2.1781210 -2.1780139 -2.1772057 -2.1771926 -2.1770695 -2.1770693 -2.1761051 -2.1760459 -0.4950942 -0.3977528 -0.0014528 0.0929629 0.1374279 0.1389304 0.1754133 0.2316298 0.2346812 0.2755517 0.2948158 0.3488177 0.3542283 0.3564381 0.3977699 0.4703841 0.5632718 0.5752442 0.6300863 0.7300048 0.7671874 0.8273177 0.8314519 0.8315007 0.9271526 1.0973219 1.1249646 1.1334699 1.1725655 1.1958303 1.2039130 1.2233598 1.3464898 1.3860020 1.5014545 1.5097381 1.5187263 1.5973690 1.6054158 1.6503312 1.7167747 1.7368897 1.7739957 1.7814410 1.8319290 1.9462483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.370 91.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.180 35.208 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.364 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 10.7 K= 0.00000 0.04000 0.13333 11 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504135 -3.5504097 -3.5424972 -3.5424943 -3.5408524 -3.5390601 -2.9736674 -2.9733043 -2.1787280 -2.1786545 -2.1781145 -2.1780268 -2.1771991 -2.1771708 -2.1770876 -2.1770749 -2.1760954 -2.1760226 -0.4938337 -0.4002883 0.0038675 0.0919098 0.1366287 0.1381298 0.1754157 0.2331349 0.2361080 0.2771730 0.2950383 0.3488163 0.3553768 0.3576789 0.3979082 0.4516902 0.5589973 0.5676014 0.6419232 0.7302140 0.7656217 0.8299343 0.8395456 0.8444200 0.9262761 1.0904462 1.1219203 1.1292749 1.1798882 1.1942596 1.1961610 1.2330989 1.3461065 1.3856364 1.5152959 1.5267546 1.5280650 1.5593592 1.5671373 1.6523093 1.7060942 1.7706169 1.7910135 1.8065877 1.8396205 1.8935776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 240.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 114.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 166.474 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.316 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.04000 0.20000 12 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504132 -3.5504099 -3.5424974 -3.5424944 -3.5408504 -3.5390604 -2.9736664 -2.9733052 -2.1787325 -2.1786465 -2.1781145 -2.1780395 -2.1771822 -2.1771722 -2.1771026 -2.1770888 -2.1760894 -2.1760189 -0.4918669 -0.4040989 0.0121240 0.0900493 0.1355058 0.1369841 0.1754075 0.2352941 0.2381591 0.2800869 0.2953709 0.3488143 0.3571147 0.3596186 0.3981758 0.4278660 0.5502669 0.5569114 0.6585647 0.7302465 0.7632035 0.8279560 0.8573978 0.8640172 0.9271055 1.0740326 1.1127127 1.1173809 1.1881093 1.1904364 1.2092595 1.2485668 1.3443089 1.3857233 1.4926469 1.5088904 1.5406901 1.5600465 1.5914008 1.6515468 1.6625987 1.7608374 1.8288066 1.8332703 1.8669426 1.8676209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 270.790 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 68.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.154 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 5.3 K= 0.00000 0.04000 0.26667 13 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504138 -3.5504115 -3.5424975 -3.5424945 -3.5408510 -3.5390616 -2.9736653 -2.9733063 -2.1787437 -2.1786543 -2.1781134 -2.1780514 -2.1772047 -2.1771991 -2.1771169 -2.1771154 -2.1760927 -2.1760367 -0.4894168 -0.4086183 0.0224622 0.0872282 0.1342798 0.1357139 0.1754015 0.2376915 0.2404478 0.2845398 0.2957810 0.3488113 0.3589813 0.3620260 0.3985533 0.4029771 0.5394271 0.5452163 0.6763018 0.7298417 0.7603249 0.8259627 0.8778209 0.8884254 0.9323791 1.0500396 1.0948748 1.0993081 1.1913689 1.1988774 1.2306410 1.2768107 1.3416142 1.3842726 1.4521932 1.4715592 1.5707235 1.5932692 1.6142881 1.6261039 1.6503754 1.7356770 1.8042920 1.8410262 1.9110826 1.9122238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 356.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 79.701 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.154 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 4.5 K= 0.00000 0.04000 0.33333 14 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504141 -3.5504120 -3.5424970 -3.5424940 -3.5408510 -3.5390625 -2.9736643 -2.9733073 -2.1787465 -2.1786393 -2.1781139 -2.1780579 -2.1771987 -2.1771862 -2.1771177 -2.1771127 -2.1760635 -2.1760342 -0.4868330 -0.4131339 0.0337930 0.0832933 0.1331738 0.1345485 0.1753988 0.2399114 0.2425799 0.2907893 0.2963476 0.3488145 0.3591621 0.3645406 0.3808055 0.3990284 0.5289669 0.5343996 0.6925783 0.7287231 0.7575096 0.8242983 0.8972898 0.9160157 0.9450982 1.0234638 1.0703232 1.0763576 1.1980091 1.2110010 1.2534585 1.3168905 1.3391906 1.3772965 1.4180466 1.4448904 1.5654262 1.5877459 1.6307948 1.6318678 1.6781469 1.7125822 1.7952700 1.8441709 1.9135589 1.9204086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 741.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 285.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.800 105.974 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.379 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.04000 0.40000 15 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504142 -3.5504121 -3.5424970 -3.5424936 -3.5408505 -3.5390627 -2.9736635 -2.9733081 -2.1787532 -2.1786447 -2.1781113 -2.1780559 -2.1771899 -2.1771786 -2.1771094 -2.1771058 -2.1760584 -2.1760334 -0.4846047 -0.4168423 0.0447585 0.0782681 0.1323543 0.1336693 0.1753998 0.2415973 0.2442059 0.2956988 0.3003915 0.3488032 0.3496025 0.3666510 0.3706288 0.3995115 0.5208061 0.5260732 0.7059370 0.7264612 0.7552838 0.8231387 0.9137776 0.9452954 0.9660017 0.9985517 1.0422867 1.0499620 1.2066663 1.2236782 1.2722686 1.3381920 1.3629494 1.3636254 1.3962768 1.4318706 1.5265107 1.5502005 1.6492692 1.6684618 1.7025906 1.7229950 1.7990533 1.8325694 1.8764826 1.9096445 1.9950137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 7.6 Wall Time for VxV (hns) : 0.8 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1248.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.570 143.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.250 41.334 Mflops Seclr4(Backtransform (CPU)) : 0.140 42.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 7.7, HORB = 0.0, DIAG = 9.0 K= 0.00000 0.04000 0.46667 16 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504151 -3.5504122 -3.5424971 -3.5424937 -3.5408506 -3.5390628 -2.9736630 -2.9733085 -2.1787575 -2.1786506 -2.1781119 -2.1780670 -2.1771947 -2.1771929 -2.1771128 -2.1771091 -2.1760603 -2.1760358 -0.4832879 -0.4189589 0.0530461 0.0732971 0.1319204 0.1331981 0.1753982 0.2424994 0.2450789 0.2961808 0.3098108 0.3348515 0.3488082 0.3678595 0.3698824 0.3998250 0.5163340 0.5215270 0.7158100 0.7224260 0.7540600 0.8225494 0.9260483 0.9733420 0.9803037 0.9921180 1.0146808 1.0221816 1.2129365 1.2331767 1.2810743 1.3397719 1.3505780 1.3811945 1.4158946 1.4276876 1.5004754 1.5025797 1.6598584 1.6975189 1.7188264 1.7399213 1.8120664 1.8152064 1.8413898 1.9067324 1.9578655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 194.257 Mflops Seclr4(Backtransform (CPU)) : 0.130 44.456 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.08000 0.00000 17 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5503243 -3.5503128 -3.5425971 -3.5425860 -3.5408304 -3.5390764 -2.9736621 -2.9733060 -2.1787235 -2.1786512 -2.1781260 -2.1780240 -2.1772019 -2.1771896 -2.1770716 -2.1770671 -2.1760753 -2.1760631 -0.4931404 -0.3961691 -0.0003754 0.0946934 0.1340942 0.1400428 0.1773599 0.2211507 0.2329413 0.2757017 0.2956555 0.3451536 0.3469821 0.3522277 0.4014370 0.4807117 0.5389537 0.5781261 0.6434293 0.7277039 0.7841007 0.8184177 0.8326455 0.8493647 0.9297024 1.0981842 1.1001339 1.1262293 1.1788646 1.1869045 1.1963158 1.2070181 1.3751137 1.4154184 1.4903838 1.4945013 1.5076507 1.6123101 1.6422320 1.6487839 1.6922364 1.7092498 1.7892473 1.8308459 1.8659036 1.9809071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 388.500 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.010 110.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.870 50.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 8.1 K= 0.00000 0.08000 0.06667 18 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503257 -3.5503130 -3.5425972 -3.5425861 -3.5408305 -3.5390791 -2.9736619 -2.9733062 -2.1787256 -2.1786540 -2.1781259 -2.1780408 -2.1772075 -2.1772025 -2.1770948 -2.1770705 -2.1760897 -2.1760400 -0.4927110 -0.3970382 0.0014009 0.0943278 0.1338162 0.1397606 0.1773510 0.2217577 0.2334248 0.2761800 0.2957253 0.3454026 0.3469854 0.3525602 0.4015985 0.4725840 0.5407358 0.5754353 0.6453695 0.7285244 0.7837917 0.8221579 0.8369722 0.8486493 0.9297171 1.0980409 1.0984835 1.1274608 1.1715847 1.1750279 1.1967088 1.2259803 1.3771885 1.4116465 1.4895042 1.4969826 1.5205448 1.5824202 1.6138982 1.6648962 1.7148334 1.7305149 1.7877651 1.8213823 1.8676395 1.9548635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 117.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.000 36.908 Mflops Seclr4(Backtransform (CPU)) : 0.330 17.747 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 10.3 K= 0.00000 0.08000 0.13333 19 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503261 -3.5503130 -3.5425968 -3.5425861 -3.5408305 -3.5390810 -2.9736612 -2.9733068 -2.1787297 -2.1786393 -2.1781244 -2.1780630 -2.1772038 -2.1771725 -2.1770981 -2.1770800 -2.1760948 -2.1760388 -0.4914604 -0.3995183 0.0065463 0.0932000 0.1330829 0.1389898 0.1773309 0.2234506 0.2347790 0.2776650 0.2960000 0.3461023 0.3470135 0.3535231 0.4021005 0.4536274 0.5409584 0.5680611 0.6523737 0.7303173 0.7828714 0.8323752 0.8467277 0.8492876 0.9306585 1.0886812 1.0983729 1.1241194 1.1599078 1.1656171 1.2090105 1.2468681 1.3821533 1.4021551 1.4908479 1.5144979 1.5192957 1.5691588 1.5701334 1.6781282 1.7157592 1.7791790 1.7848885 1.8224268 1.8725701 1.9050184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.930 114.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 158.742 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 3.9 K= 0.00000 0.08000 0.20000 20 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503261 -3.5503130 -3.5425974 -3.5425862 -3.5408285 -3.5390810 -2.9736603 -2.9733077 -2.1787422 -2.1786448 -2.1781229 -2.1780753 -2.1772035 -2.1771726 -2.1771119 -2.1770918 -2.1760911 -2.1760299 -0.4895089 -0.4032496 0.0145292 0.0912135 0.1320940 0.1378894 0.1773026 0.2258741 0.2367261 0.2802878 0.2965052 0.3468201 0.3472925 0.3550002 0.4029586 0.4305805 0.5355818 0.5576825 0.6648903 0.7319835 0.7814207 0.8435235 0.8469053 0.8680020 0.9348176 1.0676547 1.0942105 1.1115750 1.1565551 1.1687804 1.2270509 1.2671153 1.3871269 1.3892286 1.4738975 1.5166671 1.5282328 1.5426674 1.5989194 1.6784372 1.6846044 1.7667433 1.8337079 1.8344934 1.8787404 1.8810311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.520 61.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 97.455 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 6.6 K= 0.00000 0.08000 0.26667 21 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503245 -3.5503131 -3.5425973 -3.5425855 -3.5408280 -3.5390812 -2.9736592 -2.9733087 -2.1787295 -2.1786077 -2.1781063 -2.1780692 -2.1771808 -2.1771779 -2.1771081 -2.1770932 -2.1760654 -2.1760236 -0.4870771 -0.4076796 0.0245261 0.0882342 0.1310826 0.1366695 0.1772803 0.2285579 0.2389021 0.2841102 0.2973790 0.3469048 0.3480014 0.3567897 0.4041444 0.4071734 0.5264363 0.5462495 0.6805475 0.7329310 0.7796794 0.8410385 0.8609162 0.8913334 0.9447955 1.0392342 1.0812381 1.0979161 1.1544726 1.1830228 1.2469363 1.2931346 1.3722450 1.3910020 1.4405497 1.5014747 1.5409669 1.5724253 1.6296862 1.6442228 1.6667566 1.7458493 1.8149237 1.8515743 1.9011761 1.9066695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 3.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.500 147.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 91.130 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.0, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.08000 0.33333 22 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503250 -3.5503146 -3.5425974 -3.5425855 -3.5408290 -3.5390822 -2.9736582 -2.9733097 -2.1787380 -2.1786182 -2.1781046 -2.1780807 -2.1771837 -2.1771751 -2.1771176 -2.1771064 -2.1760655 -2.1760293 -0.4845126 -0.4121127 0.0354851 0.0841265 0.1302329 0.1355416 0.1772583 0.2310165 0.2409184 0.2887504 0.2992643 0.3467891 0.3473560 0.3585820 0.3864631 0.4055207 0.5166973 0.5355876 0.6962885 0.7328827 0.7779973 0.8385258 0.8735940 0.9177148 0.9616185 1.0103735 1.0599358 1.0812449 1.1595955 1.1971059 1.2629018 1.3286124 1.3531329 1.3922279 1.4172157 1.4840685 1.5627447 1.5973200 1.6077077 1.6268666 1.6789441 1.7305339 1.8088050 1.8325463 1.8966040 1.9248112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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)) : 0.570 130.143 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.170 102.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.880 43.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 9.6 K= 0.00000 0.08000 0.40000 23 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503254 -3.5503151 -3.5425969 -3.5425851 -3.5408289 -3.5390829 -2.9736574 -2.9733105 -2.1787425 -2.1786150 -2.1781058 -2.1780633 -2.1771882 -2.1771814 -2.1771288 -2.1771171 -2.1760573 -2.1760268 -0.4822999 -0.4157580 0.0461151 0.0789714 0.1296519 0.1346881 0.1772486 0.2328703 0.2424587 0.2923466 0.3041324 0.3417929 0.3469674 0.3600363 0.3727521 0.4068268 0.5088365 0.5273246 0.7096941 0.7315827 0.7767216 0.8366323 0.8845224 0.9458171 0.9817099 0.9874999 1.0340958 1.0606809 1.1674263 1.2109320 1.2681174 1.3351611 1.3701728 1.3920351 1.4130411 1.4752431 1.5408827 1.5632504 1.6178962 1.6446296 1.7116211 1.7268447 1.7984385 1.8110200 1.8619122 1.9429037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 324.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 108.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.08000 0.46667 24 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503254 -3.5503152 -3.5425965 -3.5425847 -3.5408284 -3.5390830 -2.9736570 -2.9733109 -2.1787449 -2.1786128 -2.1781048 -2.1780600 -2.1771902 -2.1771827 -2.1771174 -2.1771068 -2.1760526 -2.1760273 -0.4809915 -0.4178400 0.0541958 0.0739379 0.1293663 0.1342321 0.1772439 0.2338594 0.2432897 0.2937075 0.3119569 0.3320191 0.3469575 0.3608566 0.3678498 0.4076519 0.5044844 0.5227912 0.7188487 0.7289991 0.7760595 0.8356120 0.8923327 0.9691277 0.9738215 1.0069904 1.0080925 1.0380065 1.1731941 1.2222507 1.2638991 1.3238897 1.3915929 1.4006705 1.4328829 1.4717969 1.5097548 1.5191942 1.6328186 1.6758460 1.7240549 1.7396524 1.7668539 1.8043365 1.8451582 1.9545246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 268.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 700.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 96.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.12000 0.00000 25 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5501794 -3.5501531 -3.5427599 -3.5427365 -3.5407942 -3.5391122 -2.9736520 -2.9733102 -2.1786895 -2.1785954 -2.1781039 -2.1780674 -2.1772038 -2.1771922 -2.1771054 -2.1770752 -2.1760576 -2.1760265 -0.4892186 -0.3951048 0.0044165 0.0967626 0.1282549 0.1414178 0.1805598 0.2060752 0.2308855 0.2767677 0.2958855 0.3351601 0.3439407 0.3466562 0.4070226 0.4819500 0.5127446 0.5781336 0.6592691 0.7217147 0.8079646 0.8192582 0.8419828 0.8741617 0.9335017 1.0644413 1.0998175 1.1172369 1.1442632 1.1824866 1.1858337 1.2239209 1.3986456 1.4501138 1.4842463 1.4859954 1.5106385 1.5795784 1.6548476 1.6683055 1.6875627 1.7409149 1.8039043 1.8821760 1.9110460 1.9940812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1054.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 492.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 171.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.1, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.12000 0.06667 26 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501791 -3.5501543 -3.5427604 -3.5427363 -3.5407941 -3.5391134 -2.9736518 -2.9733105 -2.1787070 -2.1786014 -2.1781045 -2.1780820 -2.1772083 -2.1772078 -2.1771171 -2.1770913 -2.1760686 -2.1760389 -0.4887953 -0.3959408 0.0060842 0.0963398 0.1280397 0.1411508 0.1805436 0.2067923 0.2313318 0.2770949 0.2960591 0.3352921 0.3439370 0.3468929 0.4073203 0.4720672 0.5177121 0.5756157 0.6587136 0.7240716 0.8084078 0.8216678 0.8459129 0.8734702 0.9339517 1.0654781 1.0974491 1.1199396 1.1404548 1.1501205 1.2185812 1.2284841 1.4014192 1.4454663 1.4776430 1.4876244 1.5225345 1.5603044 1.6310795 1.6768711 1.7310107 1.7399707 1.8025705 1.8675123 1.9101744 1.9683265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 133.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.910 59.540 Mflops Seclr4(Backtransform (CPU)) : 0.200 29.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 6.8 K= 0.00000 0.12000 0.13333 27 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501791 -3.5501533 -3.5427604 -3.5427362 -3.5407940 -3.5391148 -2.9736512 -2.9733110 -2.1787054 -2.1785972 -2.1781028 -2.1780705 -2.1772079 -2.1771772 -2.1771124 -2.1770864 -2.1760826 -2.1760465 -0.4875624 -0.3983283 0.0109134 0.0950381 0.1274858 0.1404345 0.1805020 0.2087949 0.2325775 0.2780884 0.2966286 0.3356613 0.3439369 0.3475819 0.4082355 0.4526445 0.5220902 0.5686889 0.6601860 0.7289853 0.8085020 0.8290843 0.8571179 0.8715907 0.9362011 1.0679617 1.0848966 1.1161287 1.1305690 1.1374636 1.2384742 1.2515422 1.4050160 1.4365800 1.4686378 1.4956131 1.5122508 1.5640909 1.5953592 1.7060181 1.7347651 1.7859837 1.7946952 1.8469500 1.9043294 1.9217177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.1 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)) : 1.780 162.608 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.538 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.2, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.12000 0.20000 28 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501790 -3.5501533 -3.5427609 -3.5427363 -3.5407921 -3.5391147 -2.9736503 -2.9733119 -2.1787077 -2.1786057 -2.1781013 -2.1780804 -2.1772061 -2.1771705 -2.1771199 -2.1770929 -2.1760765 -2.1760247 -0.4856383 -0.4019254 0.0184017 0.0927609 0.1268389 0.1393995 0.1804438 0.2116694 0.2343642 0.2797671 0.2977355 0.3361388 0.3439293 0.3486148 0.4097290 0.4309257 0.5195875 0.5588269 0.6676550 0.7335178 0.8077083 0.8390826 0.8690132 0.8741662 0.9424292 1.0571661 1.0690253 1.1045720 1.1193751 1.1517863 1.2530962 1.2799437 1.3942654 1.4364097 1.4536384 1.5004018 1.5060678 1.5731100 1.5948326 1.7105958 1.7154203 1.7770653 1.8409405 1.8438531 1.8855719 1.8929444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 427.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 464.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 99.962 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.302 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 3.6 K= 0.00000 0.12000 0.26667 29 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501797 -3.5501534 -3.5427607 -3.5427356 -3.5407917 -3.5391151 -2.9736493 -2.9733128 -2.1787267 -2.1786087 -2.1781120 -2.1780805 -2.1772004 -2.1771733 -2.1771170 -2.1770873 -2.1760666 -2.1760235 -0.4832398 -0.4062050 0.0277737 0.0894058 0.1263198 0.1382492 0.1803913 0.2148623 0.2363586 0.2819925 0.2996803 0.3364112 0.3439242 0.3498439 0.4094525 0.4117169 0.5117947 0.5478318 0.6806398 0.7366344 0.8066519 0.8473708 0.8666637 0.8954030 0.9543444 1.0257132 1.0620547 1.0960151 1.1150878 1.1684896 1.2647861 1.3089572 1.3700353 1.4330615 1.4421345 1.5149913 1.5154271 1.5695141 1.6251749 1.6779355 1.6900253 1.7568734 1.8361988 1.8476347 1.8961647 1.9004383 1.9951412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.9 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)) : 0.990 221.471 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 164.237 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.0, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.12000 0.33333 30 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501794 -3.5501535 -3.5427609 -3.5427357 -3.5407927 -3.5391151 -2.9736483 -2.9733138 -2.1787267 -2.1786012 -2.1781095 -2.1780850 -2.1771870 -2.1771508 -2.1771260 -2.1770967 -2.1760604 -2.1760278 -0.4807092 -0.4104970 0.0380611 0.0849341 0.1260413 0.1371869 0.1803434 0.2178042 0.2382031 0.2843867 0.3030524 0.3357914 0.3439141 0.3510473 0.3901936 0.4139702 0.5024394 0.5374617 0.6958797 0.7382942 0.8060632 0.8502560 0.8668012 0.9193493 0.9694770 0.9996080 1.0447365 1.0860417 1.1204875 1.1833838 1.2662355 1.3428785 1.3433804 1.4267975 1.4458994 1.5188812 1.5394459 1.5867604 1.6174288 1.6397762 1.6806323 1.7402267 1.8050566 1.8328834 1.8873352 1.9410134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 486.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 106.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.12000 0.40000 31 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501798 -3.5501550 -3.5427609 -3.5427356 -3.5407929 -3.5391160 -2.9736476 -2.9733145 -2.1787329 -2.1786166 -2.1781084 -2.1780944 -2.1771900 -2.1771763 -2.1771331 -2.1771116 -2.1760631 -2.1760336 -0.4785243 -0.4140337 0.0480888 0.0795077 0.1259620 0.1363772 0.1803104 0.2200227 0.2396080 0.2863172 0.3084562 0.3330112 0.3438963 0.3520070 0.3755834 0.4160319 0.4945894 0.5293272 0.7097249 0.7385722 0.8064189 0.8479811 0.8699685 0.9448271 0.9665727 1.0006708 1.0219618 1.0731734 1.1295526 1.1965827 1.2561785 1.3193774 1.3840739 1.4390114 1.4473636 1.5192002 1.5500730 1.5837921 1.5974829 1.6165236 1.7014529 1.7344733 1.7608544 1.8206215 1.8722735 1.9772629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 387.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 175.248 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.12000 0.46667 32 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501793 -3.5501553 -3.5427612 -3.5427352 -3.5407928 -3.5391165 -2.9736471 -2.9733149 -2.1787226 -2.1785896 -2.1781193 -2.1781113 -2.1771929 -2.1771856 -2.1771405 -2.1771207 -2.1760649 -2.1760191 -0.4772319 -0.4160571 0.0558294 0.0743166 0.1259711 0.1359421 0.1802864 0.2212047 0.2403640 0.2873346 0.3152452 0.3275331 0.3438907 0.3525400 0.3680363 0.4173074 0.4901919 0.5248262 0.7185297 0.7378765 0.8072741 0.8451415 0.8728837 0.9553285 0.9709239 0.9969165 1.0169713 1.0598750 1.1362533 1.2077346 1.2433485 1.3053523 1.4231534 1.4477443 1.4578124 1.5191205 1.5238683 1.5436937 1.6063450 1.6470196 1.6979006 1.7237111 1.7582547 1.7914804 1.8736308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 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)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 491.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 156.852 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.16000 0.00000 33 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5499779 -3.5499350 -3.5429856 -3.5429436 -3.5407442 -3.5391594 -2.9736384 -2.9733163 -2.1786955 -2.1785936 -2.1781118 -2.1781022 -2.1772189 -2.1771969 -2.1771513 -2.1771149 -2.1760571 -2.1760308 -0.4838486 -0.3938162 0.0109721 0.0989855 0.1205626 0.1433632 0.1849566 0.1877778 0.2280149 0.2781531 0.2946007 0.3266170 0.3396921 0.3397938 0.4141541 0.4795742 0.4877089 0.5778747 0.6733170 0.7146122 0.8086818 0.8547648 0.8552224 0.8994573 0.9407795 1.0296741 1.0967676 1.1084028 1.1113776 1.1636746 1.1689099 1.2617605 1.3893182 1.4764715 1.4849563 1.5095440 1.5104184 1.5559152 1.6723015 1.6903287 1.6961297 1.7807064 1.8197795 1.9339683 1.9578948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.700 81.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.560 64.429 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 7.3 K= 0.00000 0.16000 0.06667 34 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499770 -3.5499345 -3.5429854 -3.5429434 -3.5407439 -3.5391601 -2.9736382 -2.9733165 -2.1786824 -2.1785928 -2.1781106 -2.1780800 -2.1772155 -2.1772041 -2.1771302 -2.1770930 -2.1760664 -2.1760340 -0.4834344 -0.3946045 0.0124676 0.0984306 0.1205038 0.1431226 0.1849333 0.1886237 0.2284145 0.2781602 0.2950025 0.3266718 0.3396915 0.3399606 0.4145905 0.4653363 0.4985114 0.5755997 0.6688508 0.7197181 0.8105615 0.8555382 0.8580433 0.8994044 0.9410079 1.0314321 1.0963207 1.1047310 1.1129665 1.1280079 1.2066733 1.2650177 1.3937696 1.4668999 1.4777849 1.5094488 1.5250435 1.5386973 1.6569812 1.6922038 1.7397191 1.7774917 1.8179151 1.9150134 1.9482179 1.9854031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 155.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 83.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.8, HORB = 0.0, DIAG = 5.0 K= 0.00000 0.16000 0.13333 35 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499771 -3.5499339 -3.5429853 -3.5429435 -3.5407441 -3.5391611 -2.9736376 -2.9733170 -2.1786764 -2.1785864 -2.1781101 -2.1780901 -2.1772161 -2.1771768 -2.1771444 -2.1771087 -2.1760776 -2.1760389 -0.4822285 -0.3968597 0.0167929 0.0967211 0.1204258 0.1424614 0.1848638 0.1909779 0.2295207 0.2781977 0.2962247 0.3268157 0.3396875 0.3404194 0.4158654 0.4463477 0.5064460 0.5692667 0.6631882 0.7286884 0.8146256 0.8570417 0.8673902 0.8991805 0.9425415 1.0363390 1.0789084 1.0948719 1.1059742 1.1224207 1.2458198 1.2729913 1.4034664 1.4537160 1.4608831 1.5090842 1.5090917 1.5526380 1.6328152 1.7281460 1.7671073 1.7927439 1.8094431 1.8802399 1.9173976 1.9423865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.560 137.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.050 56.745 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 6.8 K= 0.00000 0.16000 0.20000 36 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499768 -3.5499337 -3.5429850 -3.5429428 -3.5407416 -3.5391616 -2.9736368 -2.9733178 -2.1786744 -2.1785866 -2.1781075 -2.1780741 -2.1772065 -2.1771755 -2.1771185 -2.1770853 -2.1760534 -2.1760203 -0.4803457 -0.4002655 0.0234916 0.0938074 0.1205864 0.1415100 0.1847781 0.1943608 0.2311111 0.2783132 0.2983511 0.3269938 0.3396767 0.3411163 0.4179369 0.4271161 0.5064179 0.5601288 0.6645753 0.7359854 0.8174048 0.8601048 0.8815874 0.8984743 0.9474156 1.0423782 1.0466584 1.0825758 1.0993604 1.1386374 1.2782933 1.2843815 1.3990299 1.4430422 1.4565894 1.4917362 1.5085283 1.5835675 1.6186569 1.7422244 1.7494623 1.7886724 1.8484245 1.8617478 1.8727756 1.9114640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 325.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 206.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.16000 0.26667 37 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499769 -3.5499336 -3.5429852 -3.5429431 -3.5407418 -3.5391615 -2.9736358 -2.9733187 -2.1786737 -2.1785870 -2.1781148 -2.1780881 -2.1772078 -2.1771769 -2.1771242 -2.1770905 -2.1760532 -2.1760181 -0.4779988 -0.4043292 0.0318700 0.0897313 0.1211045 0.1404502 0.1846827 0.1981353 0.2328715 0.2785156 0.3014771 0.3270291 0.3396623 0.3419214 0.4087897 0.4206388 0.4996749 0.5497747 0.6742915 0.7408176 0.8173742 0.8619680 0.8975408 0.8991818 0.9559054 1.0191798 1.0412826 1.0775259 1.0944063 1.1561759 1.2767672 1.3190393 1.3707955 1.4394362 1.4779466 1.4958652 1.5080525 1.6112473 1.6119359 1.7112459 1.7223390 1.7625749 1.8209001 1.8664132 1.9012237 1.9068189 1.9901171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 603.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.830 75.572 Mflops Seclr4(Backtransform (CPU)) : 0.150 38.528 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.16000 0.33333 38 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499770 -3.5499338 -3.5429854 -3.5429431 -3.5407426 -3.5391617 -2.9736349 -2.9733196 -2.1786727 -2.1785831 -2.1781144 -2.1780914 -2.1772116 -2.1771540 -2.1771327 -2.1770989 -2.1760469 -2.1760218 -0.4755209 -0.4084177 0.0410884 0.0846327 0.1218803 0.1394663 0.1846050 0.2016500 0.2345016 0.2787931 0.3057195 0.3266076 0.3396460 0.3427050 0.3924886 0.4236453 0.4902013 0.5398480 0.6892091 0.7436192 0.8159258 0.8583477 0.8982743 0.9188610 0.9598719 1.0071763 1.0268197 1.0862274 1.0897438 1.1713427 1.2614444 1.3381896 1.3568226 1.4505045 1.5032284 1.5123416 1.5156046 1.6089060 1.6162044 1.6746332 1.6897969 1.7402522 1.7705179 1.8608205 1.8972351 1.9610288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 181.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 75.753 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 5.1 K= 0.00000 0.16000 0.40000 39 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499778 -3.5499338 -3.5429854 -3.5429431 -3.5407428 -3.5391617 -2.9736342 -2.9733203 -2.1786775 -2.1785843 -2.1781184 -2.1780936 -2.1771941 -2.1771538 -2.1771383 -2.1771062 -2.1760512 -2.1760231 -0.4733799 -0.4117969 0.0501796 0.0787845 0.1226614 0.1387188 0.1845520 0.2043364 0.2357411 0.2790809 0.3109976 0.3251655 0.3396311 0.3433251 0.3797170 0.4263686 0.4818277 0.5319479 0.7047991 0.7447084 0.8148692 0.8495923 0.9012183 0.9395162 0.9520551 1.0071960 1.0152828 1.0849006 1.0990183 1.1832414 1.2402083 1.3104047 1.3991955 1.4719792 1.5054462 1.5391054 1.5415429 1.5784947 1.6130071 1.6301900 1.6842718 1.7229062 1.7373213 1.8366154 1.9009013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 830.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.510 82.051 Mflops Seclr4(Backtransform (CPU)) : 0.130 43.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.16000 0.46667 40 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499778 -3.5499337 -3.5429856 -3.5429421 -3.5407425 -3.5391620 -2.9736338 -2.9733206 -2.1786748 -2.1785745 -2.1781103 -2.1780942 -2.1771654 -2.1771448 -2.1771444 -2.1771127 -2.1760479 -2.1760147 -0.4721124 -0.4137344 0.0574594 0.0732964 0.1231523 0.1383168 0.1845252 0.2057831 0.2364115 0.2792685 0.3166658 0.3220628 0.3396229 0.3436711 0.3724787 0.4280387 0.4770492 0.5275221 0.7155838 0.7444963 0.8149745 0.8415823 0.9041512 0.9444179 0.9592574 0.9876278 1.0261755 1.0806735 1.1080940 1.1924431 1.2228369 1.2938546 1.4428982 1.4850694 1.5053380 1.5402046 1.5572021 1.5630135 1.5969650 1.6267368 1.6698230 1.6841318 1.7582245 1.8097835 1.9057609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 357.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 378.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.20000 0.00000 41 MATRIX SIZE 605 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5497225 -3.5496586 -3.5432675 -3.5432045 -3.5406812 -3.5392177 -2.9736215 -2.9733242 -2.1786775 -2.1785793 -2.1781158 -2.1781095 -2.1772304 -2.1771843 -2.1771662 -2.1770909 -2.1760531 -2.1760013 -0.4771547 -0.3925016 0.0190925 0.1002950 0.1115343 0.1458955 0.1689040 0.1904802 0.2243584 0.2797563 0.2916543 0.3203194 0.3319624 0.3343209 0.4227141 0.4649772 0.4728627 0.5770883 0.6862545 0.7094362 0.8079886 0.8707360 0.9018184 0.9159025 0.9534032 0.9965246 1.0733845 1.0906347 1.1148710 1.1421261 1.1524551 1.3008770 1.3584029 1.4714985 1.4918475 1.5178346 1.5536048 1.5580794 1.6919869 1.7016682 1.7312071 1.8232169 1.8345062 1.9789218 1.9948556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 732.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 130.449 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.20000 0.06667 42 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497225 -3.5496593 -3.5432675 -3.5432047 -3.5406814 -3.5392190 -2.9736214 -2.9733243 -2.1786773 -2.1785804 -2.1781320 -2.1781108 -2.1772302 -2.1772061 -2.1771655 -2.1771097 -2.1760629 -2.1760200 -0.4767540 -0.3932290 0.0203193 0.0993372 0.1119383 0.1456740 0.1698648 0.1904409 0.2246988 0.2791775 0.2925084 0.3203214 0.3320648 0.3343155 0.4232494 0.4518899 0.4840612 0.5750899 0.6760141 0.7188087 0.8097373 0.8728923 0.9001328 0.9188959 0.9520726 0.9992936 1.0698209 1.0944331 1.1051729 1.1162048 1.1894472 1.3021494 1.3636898 1.4615244 1.5029177 1.5040911 1.5465427 1.5567121 1.6892958 1.7107466 1.7570766 1.8167800 1.8329226 1.9568086 1.9595404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 189.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 84.737 Mflops Seclr4(Backtransform (CPU)) : 0.490 11.873 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 5.1 K= 0.00000 0.20000 0.13333 43 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497221 -3.5496578 -3.5432671 -3.5432041 -3.5406797 -3.5392187 -2.9736208 -2.9733248 -2.1786622 -2.1785750 -2.1781237 -2.1781019 -2.1772102 -2.1771780 -2.1771487 -2.1771002 -2.1760479 -2.1760216 -0.4755864 -0.3953119 0.0238646 0.0966352 0.1131145 0.1450794 0.1725287 0.1903524 0.2256578 0.2777932 0.2947594 0.3203478 0.3323683 0.3343013 0.4248376 0.4354162 0.4939652 0.5694977 0.6629701 0.7309788 0.8133046 0.8790499 0.8986467 0.9245796 0.9485545 1.0073496 1.0600935 1.0718525 1.1014347 1.1156102 1.2319701 1.3036594 1.3781585 1.4519012 1.4703419 1.5040327 1.5458113 1.5602033 1.6774346 1.7488270 1.8008422 1.8031989 1.8224821 1.9056392 1.9155859 1.9689549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1218.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 476.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.330 67.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.4, HORB = 0.0, DIAG = 4.9 K= 0.00000 0.20000 0.20000 44 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497220 -3.5496580 -3.5432672 -3.5432042 -3.5406790 -3.5392201 -2.9736201 -2.9733256 -2.1786612 -2.1785748 -2.1781234 -2.1781040 -2.1772177 -2.1771784 -2.1771486 -2.1770990 -2.1760521 -2.1760232 -0.4737642 -0.3984670 0.0293430 0.0925601 0.1149293 0.1442167 0.1763275 0.1902287 0.2270187 0.2761324 0.2979023 0.3203299 0.3328083 0.3342781 0.4197230 0.4273769 0.4966310 0.5612841 0.6578152 0.7395348 0.8147920 0.8884499 0.8991948 0.9281692 0.9464256 1.0191284 1.0452801 1.0472120 1.0997402 1.1284749 1.2719550 1.3011841 1.3939468 1.4376537 1.4517225 1.4885495 1.5621859 1.5700089 1.6697798 1.7692319 1.7812583 1.7989878 1.8351646 1.8722392 1.8868055 1.9388235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.800 119.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.920 73.103 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.441 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.3, HORB = 0.0, DIAG = 5.9 K= 0.00000 0.20000 0.26667 45 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497225 -3.5496576 -3.5432666 -3.5432042 -3.5406791 -3.5392197 -2.9736192 -2.9733264 -2.1786403 -2.1785812 -2.1781269 -2.1780963 -2.1772139 -2.1771752 -2.1771318 -2.1770907 -2.1760563 -2.1760064 -0.4714914 -0.4022454 0.0361998 0.0874915 0.1171678 0.1432621 0.1805654 0.1901051 0.2285286 0.2745166 0.3016669 0.3202217 0.3333230 0.3342580 0.4057265 0.4306671 0.4915033 0.5517963 0.6632464 0.7448037 0.8117136 0.8957309 0.9002298 0.9280077 0.9511482 1.0213738 1.0299476 1.0454711 1.0953381 1.1458634 1.2763887 1.3224111 1.3752453 1.4446259 1.4630525 1.4860201 1.5633145 1.5945408 1.6643121 1.7363923 1.7588703 1.7680853 1.7880736 1.8992076 1.9173279 1.9227823 1.9898032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.9 Wall Time for VxV (hns) : 0.6 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.920 73.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 320.370 Mflops Seclr4(Backtransform (CPU)) : 0.310 18.457 Mflops TIME HAMILT (CPU) = 0.4, HNS = 6.0, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.20000 0.33333 46 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497227 -3.5496575 -3.5432668 -3.5432040 -3.5406787 -3.5392201 -2.9736183 -2.9733272 -2.1786444 -2.1785759 -2.1781179 -2.1780956 -2.1772035 -2.1771464 -2.1771362 -2.1770964 -2.1760431 -2.1759980 -0.4690906 -0.4060631 0.0438040 0.0817314 0.1194839 0.1423710 0.1845337 0.1900010 0.2299220 0.2731452 0.3058066 0.3198795 0.3338218 0.3342361 0.3941354 0.4343003 0.4819312 0.5425097 0.6770789 0.7475966 0.8043506 0.8835729 0.9136283 0.9317280 0.9561090 1.0059781 1.0276376 1.0628006 1.0928447 1.1612547 1.2519016 1.3390979 1.3642105 1.4761804 1.4817777 1.5015334 1.5638563 1.6026548 1.6602344 1.6983609 1.7180401 1.7363533 1.7417316 1.8911549 1.9230571 1.9812469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 272.053 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 87.634 Mflops Seclr4(Backtransform (CPU)) : 0.050 113.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.7, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.20000 0.40000 47 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497226 -3.5496576 -3.5432669 -3.5432041 -3.5406798 -3.5392199 -2.9736176 -2.9733278 -2.1786474 -2.1785698 -2.1781190 -2.1780967 -2.1771929 -2.1771495 -2.1771456 -2.1771047 -2.1760418 -2.1760150 -0.4670145 -0.4092307 0.0515079 0.0755316 0.1214329 0.1416911 0.1875969 0.1899285 0.2309751 0.2721535 0.3099042 0.3191290 0.3342105 0.3342287 0.3856667 0.4375775 0.4725550 0.5349771 0.6947420 0.7480064 0.7943275 0.8703980 0.9277833 0.9379016 0.9559117 0.9887564 1.0343033 1.0815371 1.0941063 1.1722604 1.2245040 1.3076973 1.4095127 1.5006861 1.5116873 1.5304450 1.5634864 1.5783801 1.6573617 1.6696617 1.6726204 1.6894767 1.7405477 1.8650146 1.9325662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 351.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 182.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.863 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.20000 0.46667 48 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497226 -3.5496571 -3.5432670 -3.5432034 -3.5406805 -3.5392199 -2.9736173 -2.9733282 -2.1786401 -2.1785240 -2.1781175 -2.1780848 -2.1771752 -2.1771586 -2.1771266 -2.1771158 -2.1760418 -2.1760060 -0.4657844 -0.4110523 0.0582331 0.0696494 0.1225571 0.1413257 0.1892645 0.1898941 0.2315426 0.2716369 0.3131097 0.3179647 0.3342406 0.3344232 0.3811188 0.4395880 0.4669407 0.5306985 0.7095094 0.7459409 0.7860240 0.8627264 0.9401100 0.9439351 0.9522237 0.9746689 1.0404987 1.0940891 1.0979606 1.1787912 1.2043826 1.2887612 1.4560759 1.5032089 1.5366321 1.5434424 1.5598982 1.5779489 1.6234579 1.6535349 1.6551420 1.6580182 1.7543089 1.8436385 1.9367681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 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) : 0.5 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 564.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 123.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.24000 0.00000 49 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5494176 -3.5493312 -3.5436007 -3.5435160 -3.5406067 -3.5392880 -2.9736020 -2.9733340 -2.1786265 -2.1785800 -2.1781481 -2.1781311 -2.1772541 -2.1771972 -2.1771805 -2.1770968 -2.1760524 -2.1759943 -0.4693049 -0.3914159 0.0284036 0.0985033 0.1018973 0.1489988 0.1530595 0.1970274 0.2199656 0.2814445 0.2877376 0.3155038 0.3233517 0.3279298 0.4326394 0.4451600 0.4623001 0.5753903 0.6985455 0.7079785 0.8090959 0.8895963 0.9226839 0.9514421 0.9639417 0.9664990 1.0402738 1.0829185 1.1206557 1.1342398 1.1395618 1.3209709 1.3308361 1.4654536 1.4805731 1.5485730 1.5748765 1.5982630 1.7111631 1.7244573 1.7700352 1.8452323 1.8637470 1.9869937 1.9981780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 619.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 103.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.953 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.24000 0.06667 50 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494177 -3.5493318 -3.5436007 -3.5435160 -3.5406067 -3.5392891 -2.9736018 -2.9733342 -2.1786270 -2.1785793 -2.1781485 -2.1781313 -2.1772473 -2.1772103 -2.1771803 -2.1771146 -2.1760606 -2.1760106 -0.4689226 -0.3920679 0.0292025 0.0962722 0.1038267 0.1488033 0.1540724 0.1969812 0.2202534 0.2797783 0.2895038 0.3154842 0.3234153 0.3279206 0.4332565 0.4361901 0.4708806 0.5737187 0.6817847 0.7221771 0.8107581 0.8894538 0.9217779 0.9537123 0.9611404 0.9713392 1.0367873 1.0841020 1.0978981 1.1317888 1.1712217 1.3265015 1.3286347 1.4637168 1.4872340 1.5266022 1.5643165 1.6072348 1.7258489 1.7294057 1.7818005 1.8358093 1.8614195 1.9443240 1.9736929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 406.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.740 79.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.2, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.24000 0.13333 51 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494191 -3.5493301 -3.5436004 -3.5435155 -3.5406056 -3.5392890 -2.9736013 -2.9733346 -2.1786242 -2.1785849 -2.1781456 -2.1781154 -2.1772255 -2.1771752 -2.1771719 -2.1771162 -2.1760493 -2.1759937 -0.4678088 -0.3939389 0.0315178 0.0922175 0.1071118 0.1482801 0.1568497 0.1968724 0.2210557 0.2767780 0.2928076 0.3154402 0.3235991 0.3278935 0.4229859 0.4350760 0.4820946 0.5689884 0.6630784 0.7351718 0.8136517 0.8897395 0.9225282 0.9461283 0.9643446 0.9848112 1.0271801 1.0676288 1.1011864 1.1258885 1.2133008 1.3212898 1.3421717 1.4676012 1.4846214 1.4921932 1.5528964 1.6166006 1.7256109 1.7679410 1.8113928 1.8127323 1.8489072 1.8913152 1.9429981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 615.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 135.440 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.24000 0.20000 52 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494186 -3.5493305 -3.5436002 -3.5435155 -3.5406045 -3.5392902 -2.9736006 -2.9733353 -2.1786220 -2.1785778 -2.1781419 -2.1781112 -2.1772297 -2.1771767 -2.1771656 -2.1771004 -2.1760590 -2.1760072 -0.4660702 -0.3967822 0.0351251 0.0872521 0.1110694 0.1475157 0.1607626 0.1967222 0.2221894 0.2736779 0.2963596 0.3153449 0.3238720 0.3278562 0.4111884 0.4379785 0.4881358 0.5619040 0.6514502 0.7433178 0.8131360 0.8916757 0.9251065 0.9309853 0.9732609 1.0043097 1.0138040 1.0545654 1.1120800 1.1223817 1.2536430 1.3101803 1.3653413 1.4390231 1.4805452 1.4853362 1.5614664 1.6210075 1.7221238 1.7804873 1.7943035 1.8077068 1.8300593 1.8896674 1.9161421 1.9756170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 847.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 246.889 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.609 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.24000 0.26667 53 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494182 -3.5493304 -3.5436011 -3.5435154 -3.5406046 -3.5392902 -2.9735998 -2.9733360 -2.1786337 -2.1785825 -2.1781353 -2.1781070 -2.1772171 -2.1771705 -2.1771685 -2.1771054 -2.1760585 -2.1760149 -0.4639018 -0.4002033 0.0397287 0.0816531 0.1154288 0.1466648 0.1650936 0.1965724 0.2234362 0.2707855 0.2997595 0.3152047 0.3241875 0.3278129 0.4020442 0.4417193 0.4861612 0.5535176 0.6510804 0.7478061 0.8062966 0.8959362 0.9040980 0.9407228 0.9830601 0.9968665 1.0294382 1.0514835 1.1059800 1.1372553 1.2653374 1.3210519 1.3795975 1.4092166 1.4777688 1.5045652 1.5775119 1.6213477 1.7160007 1.7476770 1.7621182 1.7635239 1.8164566 1.9249377 1.9414233 1.9511134 1.9905879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1411.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 846.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 162.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.24000 0.33333 54 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494175 -3.5493299 -3.5436005 -3.5435152 -3.5406040 -3.5392895 -2.9735990 -2.9733367 -2.1786278 -2.1785622 -2.1781242 -2.1780989 -2.1772088 -2.1771527 -2.1771298 -2.1770866 -2.1760402 -2.1759926 -0.4616099 -0.4036769 0.0450334 0.0756681 0.1196563 0.1458782 0.1691497 0.1964527 0.2245838 0.2683230 0.3026650 0.3150415 0.3244950 0.3278102 0.3961328 0.4458332 0.4776134 0.5451116 0.6618485 0.7491816 0.7935731 0.8843225 0.9025251 0.9516792 0.9804402 0.9926143 1.0554133 1.0562510 1.0995418 1.1528353 1.2417090 1.3446874 1.3628113 1.4368111 1.4824483 1.5321046 1.5836503 1.6155998 1.7028742 1.7101985 1.7268755 1.7284320 1.7836565 1.9236626 1.9518769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 814.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 163.167 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.24000 0.40000 55 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494182 -3.5493296 -3.5436005 -3.5435151 -3.5406051 -3.5392900 -2.9735984 -2.9733373 -2.1786245 -2.1785294 -2.1781215 -2.1780883 -2.1772032 -2.1771648 -2.1771314 -2.1771015 -2.1760352 -2.1760047 -0.4596265 -0.4065738 0.0507811 0.0694979 0.1230439 0.1452713 0.1722987 0.1963700 0.2254446 0.2665016 0.3047206 0.3149018 0.3247298 0.3278253 0.3933626 0.4495433 0.4673351 0.5381319 0.6799679 0.7455477 0.7791190 0.8706830 0.9107283 0.9593860 0.9652155 1.0000843 1.0632200 1.0795426 1.1003717 1.1640547 1.2125245 1.3103040 1.4103394 1.4740062 1.4959499 1.5475414 1.5799309 1.5977719 1.6700479 1.6813343 1.7060732 1.7167171 1.7605635 1.8981139 1.9604847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1390.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 744.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.050 45.957 Mflops Seclr4(Backtransform (CPU)) : 0.110 50.350 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 6.5 K= 0.00000 0.24000 0.46667 56 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494177 -3.5493295 -3.5436007 -3.5435146 -3.5406060 -3.5392893 -2.9735981 -2.9733376 -2.1786178 -2.1785150 -2.1781241 -2.1780824 -2.1771826 -2.1771721 -2.1771227 -2.1771090 -2.1760330 -2.1760019 -0.4584503 -0.4082460 0.0566905 0.0633892 0.1249421 0.1449466 0.1740243 0.1963257 0.2259072 0.2655289 0.3057467 0.3148366 0.3248562 0.3278539 0.3926813 0.4518289 0.4604784 0.5340949 0.6993501 0.7340549 0.7711335 0.8640470 0.9180327 0.9542897 0.9631478 1.0040734 1.0656463 1.0953705 1.1093142 1.1698160 1.1897735 1.2891555 1.4585513 1.5015412 1.5095533 1.5242062 1.5693667 1.5967937 1.6503185 1.6708259 1.6777487 1.7132674 1.7613716 1.8790650 1.9635610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.810 81.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 201.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.953 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.28000 0.00000 57 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5490699 -3.5489581 -3.5439803 -3.5438728 -3.5405216 -3.5393690 -2.9735802 -2.9733459 -2.1786060 -2.1785815 -2.1781736 -2.1781365 -2.1772737 -2.1771995 -2.1771934 -2.1771010 -2.1760526 -2.1759943 -0.4605143 -0.3908576 0.0381092 0.0909956 0.0928567 0.1438761 0.1526696 0.2045193 0.2149311 0.2830699 0.2837505 0.3110698 0.3141113 0.3207112 0.4285822 0.4438721 0.4492688 0.5723656 0.7102893 0.7105396 0.8120519 0.9109367 0.9248937 0.9406702 0.9643092 0.9925062 1.0098470 1.0842046 1.1021711 1.1309577 1.1703059 1.2815333 1.3431777 1.4409221 1.5118046 1.5780119 1.5959566 1.6348668 1.7273385 1.7626130 1.8049952 1.8485102 1.8866502 1.9461543 1.9704187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 2.590 88.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 259.007 Mflops Seclr4(Backtransform (CPU)) : 0.090 66.586 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 3.9 K= 0.00000 0.28000 0.06667 58 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490687 -3.5489576 -3.5439806 -3.5438726 -3.5405209 -3.5393693 -2.9735800 -2.9733460 -2.1786243 -2.1785640 -2.1781669 -2.1781500 -2.1772413 -2.1771926 -2.1771756 -2.1771236 -2.1760379 -2.1760071 -0.4601569 -0.3914207 0.0381905 0.0880160 0.0961701 0.1448212 0.1525055 0.2044607 0.2151755 0.2793636 0.2873324 0.3110453 0.3141488 0.3206886 0.4218776 0.4445486 0.4569144 0.5710541 0.6884249 0.7281429 0.8135877 0.9042013 0.9256826 0.9517363 0.9547867 0.9990384 1.0064637 1.0815540 1.0925393 1.1548584 1.1680133 1.2871807 1.3380017 1.4477364 1.5128606 1.5498585 1.5851067 1.6528350 1.7451405 1.7685684 1.8042898 1.8365967 1.8836655 1.9302754 1.9473150 1.9917057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1513.207 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 613.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 151.321 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.28000 0.13333 59 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490682 -3.5489575 -3.5439806 -3.5438726 -3.5405208 -3.5393694 -2.9735796 -2.9733464 -2.1786239 -2.1785652 -2.1781542 -2.1781490 -2.1772358 -2.1771870 -2.1771717 -2.1771256 -2.1760387 -2.1760054 -0.4591160 -0.3930408 0.0385441 0.0837473 0.1014121 0.1473745 0.1520483 0.2043133 0.2158344 0.2753369 0.2909097 0.3109721 0.3142568 0.3206488 0.4118438 0.4465278 0.4691730 0.5672811 0.6661996 0.7398577 0.8155757 0.8947571 0.9274213 0.9367938 0.9737789 0.9973581 1.0106414 1.0689828 1.0997437 1.1612019 1.1935488 1.3032437 1.3256134 1.4636131 1.5017162 1.5136704 1.5698319 1.6709424 1.7725983 1.7816616 1.8064320 1.8083066 1.8734598 1.8994078 1.9471846 1.9721662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 212.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 186.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 302.331 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.28000 0.20000 60 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490681 -3.5489567 -3.5439806 -3.5438727 -3.5405200 -3.5393705 -2.9735790 -2.9733470 -2.1786160 -2.1785648 -2.1781492 -2.1781431 -2.1772422 -2.1772044 -2.1771804 -2.1771173 -2.1760529 -2.1760276 -0.4574913 -0.3955126 0.0394143 0.0786917 0.1079144 0.1509153 0.1513865 0.2041350 0.2167511 0.2714405 0.2939352 0.3108515 0.3144142 0.3206011 0.4039838 0.4496730 0.4786565 0.5615082 0.6488147 0.7463831 0.8127215 0.8884959 0.9080708 0.9418584 0.9827553 1.0019821 1.0224874 1.0634467 1.1138863 1.1514257 1.2315915 1.3127413 1.3276817 1.4511882 1.4754988 1.5181701 1.5677464 1.6751313 1.7553335 1.7700853 1.8045746 1.8097886 1.8626175 1.9143755 1.9374679 1.9653519 1.9978340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 385.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 244.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.28000 0.26667 61 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490679 -3.5489562 -3.5439800 -3.5438722 -3.5405196 -3.5393705 -2.9735783 -2.9733476 -2.1786099 -2.1785209 -2.1781395 -2.1781002 -2.1772099 -2.1771862 -2.1771500 -2.1771030 -2.1760431 -2.1760087 -0.4554650 -0.3985027 0.0410238 0.0730967 0.1149992 0.1506480 0.1547626 0.2039807 0.2177437 0.2678471 0.2961248 0.3107386 0.3145982 0.3205743 0.3996783 0.4537085 0.4812800 0.5544796 0.6414621 0.7489249 0.8021718 0.8859579 0.8861617 0.9557021 0.9679258 1.0311978 1.0338809 1.0659269 1.1299344 1.1402745 1.2490054 1.3184066 1.3576671 1.4029777 1.4750355 1.5401830 1.5718550 1.6602404 1.7349879 1.7368989 1.7858102 1.7959291 1.8603508 1.9399869 1.9538661 1.9631827 1.9851040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 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)) : 0.050 1411.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 542.843 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 95.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.28000 0.33333 62 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490678 -3.5489561 -3.5439800 -3.5438720 -3.5405190 -3.5393698 -2.9735776 -2.9733483 -2.1786111 -2.1785186 -2.1781386 -2.1781006 -2.1772046 -2.1771778 -2.1771166 -2.1770913 -2.1760310 -2.1759811 -0.4533233 -0.4015576 0.0434913 0.0672956 0.1216758 0.1499621 0.1583002 0.2038547 0.2186379 0.2647712 0.2973208 0.3106894 0.3147738 0.3205832 0.3993362 0.4581342 0.4757695 0.5472180 0.6467154 0.7464678 0.7864055 0.8696430 0.8874588 0.9526408 0.9691868 1.0448310 1.0615430 1.0758730 1.1270907 1.1465196 1.2332995 1.3540115 1.3549235 1.3970121 1.4771706 1.5649142 1.5716398 1.6249420 1.7105137 1.7277078 1.7489499 1.7875297 1.8345451 1.9345831 1.9544070 1.9879323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 339.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 152.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.28000 0.40000 63 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490669 -3.5489560 -3.5439805 -3.5438724 -3.5405210 -3.5393695 -2.9735771 -2.9733488 -2.1786094 -2.1785184 -2.1781361 -2.1780936 -2.1772055 -2.1771789 -2.1771269 -2.1771089 -2.1760386 -2.1760026 -0.4514691 -0.4041203 0.0468109 0.0616065 0.1268877 0.1494360 0.1610120 0.2037686 0.2193010 0.2624789 0.2976885 0.3107167 0.3149044 0.3206179 0.4022636 0.4621389 0.4656832 0.5410220 0.6625034 0.7338850 0.7744262 0.8597774 0.8914468 0.9389852 0.9786326 1.0545133 1.0893093 1.0918724 1.1165886 1.1583707 1.2071701 1.3173719 1.4010718 1.4342956 1.4860669 1.5440902 1.5818708 1.5954438 1.6881424 1.7274510 1.7300658 1.7808477 1.8040717 1.9184493 1.9544781 1.9770330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 548.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 115.437 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.28000 0.46667 64 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490677 -3.5489561 -3.5439805 -3.5438715 -3.5405214 -3.5393699 -2.9735768 -2.9733490 -2.1786056 -2.1785074 -2.1781367 -2.1780947 -2.1772264 -2.1771900 -2.1771190 -2.1771114 -2.1760368 -2.1760135 -0.4503686 -0.4056061 0.0507493 0.0564414 0.1297525 0.1491507 0.1624864 0.2037282 0.2196591 0.2612524 0.2976859 0.3107596 0.3149784 0.3206534 0.4058352 0.4574729 0.4646079 0.5373578 0.6843003 0.7117789 0.7704054 0.8552240 0.8957560 0.9297620 0.9831707 1.0608750 1.1049070 1.1076768 1.1122136 1.1677395 1.1827283 1.2941682 1.4476050 1.4697907 1.4850245 1.5205216 1.5429856 1.6006638 1.6900500 1.7133664 1.7284398 1.7770249 1.7892486 1.9051258 1.9485619 1.9743177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 394.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.350 68.891 Mflops Seclr4(Backtransform (CPU)) : 0.080 73.933 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 5.0 K= 0.00000 0.32000 0.00000 65 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5486775 -3.5485445 -3.5444002 -3.5442687 -3.5404258 -3.5394585 -2.9735568 -2.9733599 -2.1786265 -2.1785755 -2.1781561 -2.1781465 -2.1772566 -2.1772020 -2.1771737 -2.1770858 -2.1760427 -2.1760065 -0.4510480 -0.3911486 0.0462719 0.0787901 0.0867619 0.1408741 0.1568907 0.2093754 0.2128446 0.2802939 0.2844839 0.3043828 0.3064487 0.3129224 0.4153899 0.4355398 0.4563335 0.5675904 0.7163498 0.7212603 0.8169666 0.9198626 0.9250205 0.9336827 0.9553311 0.9833909 1.0028479 1.0891190 1.1119983 1.1311325 1.2170019 1.2417475 1.3420504 1.4214957 1.5604189 1.6071897 1.6180620 1.6621548 1.7373204 1.8148813 1.8240342 1.8351656 1.8424588 1.9336562 1.9382152 1.9772446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.770 129.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.770 64.073 Mflops Seclr4(Backtransform (CPU)) : 0.180 33.293 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.3, HORB = 0.0, DIAG = 6.7 K= 0.00000 0.32000 0.06667 66 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486779 -3.5485441 -3.5444007 -3.5442700 -3.5404270 -3.5394576 -2.9735567 -2.9733600 -2.1786285 -2.1785704 -2.1781767 -2.1781646 -2.1772527 -2.1772074 -2.1771610 -2.1771188 -2.1760407 -2.1760012 -0.4507239 -0.3916112 0.0452082 0.0769929 0.0899439 0.1417391 0.1567529 0.2094808 0.2128556 0.2778333 0.2865124 0.3043890 0.3064131 0.3129038 0.4103853 0.4425974 0.4570282 0.5666514 0.6970738 0.7347265 0.8180448 0.9060177 0.9269686 0.9412485 0.9506753 0.9808444 1.0153790 1.0810629 1.1147928 1.1462480 1.2150687 1.2474993 1.3364249 1.4288199 1.5600721 1.5733619 1.6077511 1.6899937 1.7537905 1.8069485 1.8210608 1.8280564 1.8359867 1.9292032 1.9343961 1.9796397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.710 84.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 126.817 Mflops Seclr4(Backtransform (CPU)) : 0.330 18.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 5.5 K= 0.00000 0.32000 0.13333 67 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486783 -3.5485438 -3.5444007 -3.5442700 -3.5404269 -3.5394591 -2.9735563 -2.9733603 -2.1786268 -2.1785392 -2.1781793 -2.1781433 -2.1772532 -2.1772088 -2.1771655 -2.1771266 -2.1760405 -2.1760038 -0.4497801 -0.3929457 0.0428368 0.0732075 0.0971713 0.1440623 0.1563629 0.2097939 0.2129009 0.2738886 0.2891308 0.3044408 0.3063031 0.3128607 0.4034704 0.4552989 0.4590806 0.5638959 0.6731593 0.7438813 0.8183966 0.8910751 0.9114737 0.9382876 0.9645173 0.9845628 1.0369261 1.0722662 1.1194406 1.1775208 1.2096951 1.2638417 1.3244584 1.4450036 1.5208668 1.5542684 1.5963374 1.7159070 1.7770244 1.7826413 1.7988337 1.8352013 1.8394484 1.9288240 1.9317493 1.9673716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 197.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 84.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.6, HORB = 0.0, DIAG = 4.7 K= 0.00000 0.32000 0.20000 68 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486773 -3.5485427 -3.5444005 -3.5442699 -3.5404261 -3.5394596 -2.9735558 -2.9733608 -2.1786189 -2.1785182 -2.1781731 -2.1781260 -2.1772446 -2.1772054 -2.1771601 -2.1771257 -2.1760537 -2.1760128 -0.4483075 -0.3949913 0.0405202 0.0683646 0.1063218 0.1472078 0.1558069 0.2102502 0.2129658 0.2698199 0.2909041 0.3045215 0.3061471 0.3128246 0.3995261 0.4623364 0.4673682 0.5595737 0.6514082 0.7478383 0.8127368 0.8802954 0.8852108 0.9523494 0.9544407 1.0116970 1.0571512 1.0705455 1.1264903 1.1989925 1.2134271 1.2887093 1.3140776 1.4600594 1.4674341 1.5452989 1.5973743 1.6955322 1.7593530 1.7708940 1.8055719 1.8517700 1.8526107 1.9181956 1.9463559 1.9542804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 161.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.300 96.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.340 68.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.379 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 7.1 K= 0.00000 0.32000 0.26667 69 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486770 -3.5485431 -3.5444004 -3.5442699 -3.5404262 -3.5394600 -2.9735552 -2.9733613 -2.1786194 -2.1785174 -2.1781689 -2.1781282 -2.1772327 -2.1772186 -2.1771579 -2.1771082 -2.1760421 -2.1760171 -0.4464717 -0.3974814 0.0391011 0.0629556 0.1159909 0.1504640 0.1551796 0.2107736 0.2130219 0.2659692 0.2915484 0.3046135 0.3059959 0.3128215 0.3997042 0.4664928 0.4747884 0.5541304 0.6371069 0.7468152 0.7990643 0.8654805 0.8739297 0.9401528 0.9691665 1.0435464 1.0687320 1.0811531 1.1359927 1.1894053 1.2335259 1.3177078 1.3199182 1.4160709 1.4669439 1.5478167 1.5988300 1.6487554 1.7350719 1.7790025 1.7964235 1.8569578 1.8674147 1.8835228 1.9721953 1.9777805 1.9889863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1018.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.710 78.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 80.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 6.3 K= 0.00000 0.32000 0.33333 70 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486765 -3.5485430 -3.5443995 -3.5442694 -3.5404252 -3.5394596 -2.9735546 -2.9733618 -2.1785886 -2.1785151 -2.1781470 -2.1781188 -2.1772184 -2.1772027 -2.1771171 -2.1770967 -2.1760280 -2.1759889 -0.4445324 -0.4000433 0.0389162 0.0574833 0.1249433 0.1532334 0.1545989 0.2112925 0.2130493 0.2626451 0.2912279 0.3047046 0.3059169 0.3128613 0.4041040 0.4710500 0.4742302 0.5482967 0.6348837 0.7373844 0.7838589 0.8536712 0.8716962 0.9257470 0.9840977 1.0762934 1.0790159 1.0957267 1.1466694 1.1781742 1.2290052 1.3462064 1.3546261 1.3698427 1.4703121 1.5516925 1.5963784 1.5986372 1.7277777 1.7701605 1.7865931 1.8537072 1.8620353 1.8714949 1.9345980 1.9964175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 559.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 127.793 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.32000 0.40000 71 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486764 -3.5485430 -3.5444003 -3.5442694 -3.5404253 -3.5394591 -2.9735542 -2.9733623 -2.1785929 -2.1785139 -2.1781468 -2.1780965 -2.1772098 -2.1772022 -2.1771186 -2.1770987 -2.1760319 -2.1759781 -0.4428535 -0.4022076 0.0399557 0.0524500 0.1319775 0.1541535 0.1551031 0.2117218 0.2130291 0.2601560 0.2904659 0.3047721 0.3059050 0.3128991 0.4117763 0.4663658 0.4751646 0.5431455 0.6454369 0.7166035 0.7759050 0.8471752 0.8727632 0.9131804 0.9941680 1.0927607 1.1064928 1.1076615 1.1564780 1.1679146 1.2111018 1.3282534 1.3871105 1.3946429 1.4742087 1.5366853 1.5503666 1.5990568 1.7258857 1.7545044 1.7926588 1.8479131 1.8483224 1.8698036 1.9082477 1.9653252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 5.4 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)) : 0.480 447.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 122.463 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.5, HNS = 5.5, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.32000 0.46667 72 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486760 -3.5485429 -3.5444005 -3.5442688 -3.5404274 -3.5394593 -2.9735539 -2.9733625 -2.1785861 -2.1785033 -2.1781408 -2.1780972 -2.1772426 -2.1771989 -2.1771153 -2.1771105 -2.1760330 -2.1760175 -0.4418569 -0.4034684 0.0416752 0.0486731 0.1359260 0.1539121 0.1559661 0.2119741 0.2129969 0.2588133 0.2898867 0.3048075 0.3059125 0.3129310 0.4194852 0.4573435 0.4777138 0.5400207 0.6653395 0.6905304 0.7734670 0.8442096 0.8751055 0.9049894 0.9989195 1.1040267 1.1155250 1.1268885 1.1588064 1.1671115 1.1932080 1.3031088 1.4292009 1.4293122 1.4634811 1.5105659 1.5234265 1.5970847 1.7237730 1.7563998 1.7963489 1.8361838 1.8444805 1.8699537 1.8966046 1.9380687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 143.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.730 61.499 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 6.3 K= 0.00000 0.36000 0.00000 73 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5482512 -3.5480969 -3.5448516 -3.5447006 -3.5403238 -3.5395562 -2.9735324 -2.9733759 -2.1785914 -2.1785211 -2.1781533 -2.1781265 -2.1772289 -2.1772048 -2.1771651 -2.1770834 -2.1760010 -2.1759899 -0.4412239 -0.3926005 0.0493378 0.0658126 0.0875037 0.1401690 0.1616207 0.2034139 0.2218767 0.2776837 0.2855539 0.2942458 0.3016722 0.3049871 0.4055754 0.4227076 0.4698309 0.5607291 0.7240894 0.7309690 0.8241108 0.9046838 0.9246308 0.9400142 0.9466530 0.9722423 0.9915413 1.0825398 1.1150157 1.1821627 1.2024162 1.2657952 1.3359670 1.4114506 1.6159538 1.6369345 1.6380528 1.6842195 1.7346722 1.7559989 1.8220541 1.8300757 1.8647338 1.9074933 1.9302920 1.9352421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 471.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 122.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.6, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.36000 0.06667 74 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482512 -3.5480972 -3.5448517 -3.5447011 -3.5403247 -3.5395555 -2.9735323 -2.9733760 -2.1786054 -2.1785334 -2.1781701 -2.1781343 -2.1772497 -2.1772148 -2.1771416 -2.1771019 -2.1760168 -2.1759987 -0.4409429 -0.3929541 0.0472342 0.0647949 0.0907514 0.1410569 0.1615125 0.2035235 0.2218464 0.2761688 0.2863190 0.2942458 0.3016174 0.3049726 0.4021699 0.4290771 0.4705239 0.5601522 0.7075262 0.7405249 0.8239546 0.8971516 0.9206245 0.9304238 0.9475273 0.9791205 1.0091679 1.0779434 1.1242436 1.1848801 1.2083037 1.2647309 1.3320708 1.4170476 1.5976188 1.6066629 1.6355091 1.7203891 1.7424747 1.7625639 1.7898325 1.8149403 1.8787631 1.9178176 1.9250230 1.9652180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1254.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 228.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.080 42.536 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.803 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.6, HORB = 0.0, DIAG = 8.2 K= 0.00000 0.36000 0.13333 75 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482512 -3.5480978 -3.5448520 -3.5447018 -3.5403246 -3.5395562 -2.9735320 -2.9733762 -2.1786069 -2.1785291 -2.1781804 -2.1781296 -2.1772429 -2.1772205 -2.1771549 -2.1771342 -2.1760292 -2.1760154 -0.4401257 -0.3939767 0.0427349 0.0617721 0.0988070 0.1434467 0.1611941 0.2038331 0.2217524 0.2728814 0.2873835 0.2942551 0.3014438 0.3049536 0.3984175 0.4414511 0.4725567 0.5584216 0.6835293 0.7463199 0.8214421 0.8835976 0.8901286 0.9412945 0.9440635 1.0005226 1.0382037 1.0719328 1.1411526 1.1943785 1.2249627 1.2617341 1.3237814 1.4302017 1.5419123 1.5830048 1.6364893 1.7264096 1.7485883 1.7782284 1.7795041 1.7894053 1.8925198 1.9240223 1.9558541 1.9803022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 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 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 410.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.650 82.508 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.803 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.1, HORB = 0.0, DIAG = 4.3 K= 0.00000 0.36000 0.20000 76 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482515 -3.5480979 -3.5448520 -3.5447018 -3.5403247 -3.5395564 -2.9735316 -2.9733766 -2.1786067 -2.1785293 -2.1781855 -2.1781314 -2.1772523 -2.1772164 -2.1771532 -2.1771310 -2.1760320 -2.1760150 -0.4388515 -0.3955524 0.0381998 0.0572855 0.1090552 0.1466434 0.1607405 0.2042918 0.2216193 0.2690717 0.2876038 0.2942780 0.3011879 0.3049574 0.3982290 0.4548116 0.4757725 0.5556137 0.6590917 0.7466171 0.8126788 0.8635919 0.8714560 0.9292238 0.9630413 1.0297553 1.0664841 1.0699193 1.1547717 1.2113684 1.2501785 1.2573814 1.3172616 1.4444346 1.4864584 1.5615410 1.6341368 1.6739437 1.7514521 1.7585200 1.8022571 1.8149398 1.9089445 1.9369662 1.9510624 1.9824107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 377.195 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 237.381 Mflops Seclr4(Backtransform (CPU)) : 0.100 57.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.36000 0.26667 77 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482513 -3.5480969 -3.5448519 -3.5447017 -3.5403248 -3.5395567 -2.9735311 -2.9733770 -2.1785987 -2.1785239 -2.1781796 -2.1781287 -2.1772505 -2.1772216 -2.1771398 -2.1771106 -2.1760358 -2.1760051 -0.4372657 -0.3974843 0.0347332 0.0521153 0.1197431 0.1498637 0.1602334 0.2048209 0.2214557 0.2653057 0.2868018 0.2943076 0.3009405 0.3049918 0.4023090 0.4659312 0.4798608 0.5519180 0.6391275 0.7398623 0.7975129 0.8476164 0.8627729 0.9151577 0.9823359 1.0625737 1.0714115 1.0934816 1.1631959 1.2264406 1.2526881 1.2817015 1.3206479 1.4333896 1.4543256 1.5511013 1.6194002 1.6194854 1.7494099 1.7582203 1.8091667 1.8386189 1.8846620 1.9207160 1.9843228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 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 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 514.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 150.643 Mflops Seclr4(Backtransform (CPU)) : 0.110 53.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.36000 0.33333 78 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482503 -3.5480972 -3.5448527 -3.5447017 -3.5403247 -3.5395571 -2.9735307 -2.9733775 -2.1786033 -2.1785133 -2.1781776 -2.1781232 -2.1772535 -2.1772227 -2.1771284 -2.1771103 -2.1760385 -2.1759891 -0.4355928 -0.3994891 0.0327171 0.0469635 0.1296292 0.1523958 0.1597536 0.2053269 0.2212841 0.2619818 0.2853442 0.2943378 0.3007748 0.3050308 0.4104023 0.4709694 0.4843153 0.5477606 0.6288786 0.7225657 0.7851946 0.8395672 0.8579977 0.9013785 0.9978600 1.0780086 1.0966361 1.1167055 1.1684046 1.2285220 1.2465889 1.3176039 1.3416515 1.3843865 1.4590400 1.5468405 1.5665850 1.6002201 1.7503828 1.7682177 1.8099868 1.8412845 1.8530297 1.9219827 1.9619951 1.9986252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 562.195 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.040 72.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 4.5 K= 0.00000 0.36000 0.40000 79 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482501 -3.5480970 -3.5448532 -3.5447006 -3.5403249 -3.5395568 -2.9735303 -2.9733778 -2.1786036 -2.1785003 -2.1781765 -2.1781277 -2.1772501 -2.1772239 -2.1771149 -2.1771016 -2.1760388 -2.1759990 -0.4341460 -0.4011943 0.0321425 0.0424697 0.1376183 0.1537383 0.1593915 0.2057309 0.2211431 0.2594834 0.2838642 0.2943603 0.3006948 0.3050670 0.4215101 0.4675989 0.4883383 0.5439188 0.6318317 0.6973580 0.7796759 0.8352616 0.8567580 0.8896740 1.0076087 1.0869790 1.1285840 1.1364254 1.1705282 1.2236824 1.2369576 1.3424940 1.3557471 1.3750042 1.4582805 1.5174576 1.5360145 1.5918958 1.7448153 1.7795646 1.8038079 1.8318069 1.8625091 1.9182126 1.9201814 1.9677587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 635.843 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 239.296 Mflops Seclr4(Backtransform (CPU)) : 0.060 97.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.36000 0.46667 80 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482494 -3.5480971 -3.5448534 -3.5447009 -3.5403264 -3.5395566 -2.9735301 -2.9733780 -2.1786019 -2.1785010 -2.1781773 -2.1781317 -2.1772593 -2.1772146 -2.1771278 -2.1771118 -2.1760412 -2.1760204 -0.4332875 -0.4021943 0.0325189 0.0394792 0.1424328 0.1539332 0.1591916 0.2059452 0.2210603 0.2581273 0.2829547 0.2943678 0.3006625 0.3050855 0.4326364 0.4592750 0.4908269 0.5415055 0.6463356 0.6713794 0.7778420 0.8332629 0.8575367 0.8822725 1.0119996 1.0935475 1.1507477 1.1517934 1.1678000 1.2200694 1.2285004 1.3154525 1.3892237 1.4112039 1.4424270 1.4784710 1.5293609 1.5887490 1.7377406 1.7835543 1.8012435 1.8441866 1.8678322 1.8959960 1.9146203 1.9355408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 712.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 79.423 Mflops Seclr4(Backtransform (CPU)) : 0.070 81.738 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.40000 0.00000 81 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5477956 -3.5476259 -3.5453271 -3.5451602 -3.5402168 -3.5396602 -2.9735075 -2.9733940 -2.1785734 -2.1785081 -2.1781575 -2.1781144 -2.1772167 -2.1772040 -2.1771457 -2.1770880 -2.1760013 -2.1759882 -0.4314058 -0.3954697 0.0470247 0.0547544 0.0955719 0.1387101 0.1668182 0.1971960 0.2314967 0.2762362 0.2838216 0.2861230 0.2972163 0.2974787 0.3990722 0.4118729 0.4841103 0.5516406 0.7322362 0.7387336 0.8338705 0.8954806 0.9209935 0.9253300 0.9316014 0.9752509 0.9948218 1.0816990 1.1097874 1.1639974 1.2506769 1.3036173 1.3298697 1.4209195 1.6356610 1.6644185 1.6678336 1.6965077 1.7044657 1.7141956 1.8072843 1.8192541 1.8445356 1.9098559 1.9112415 1.9579116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1028.571 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 322.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 95.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.0, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.40000 0.06667 82 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477956 -3.5476253 -3.5453273 -3.5451609 -3.5402174 -3.5396595 -2.9735074 -2.9733940 -2.1785760 -2.1785091 -2.1781647 -2.1781197 -2.1772217 -2.1772162 -2.1771298 -2.1771051 -2.1760018 -2.1759853 -0.4311798 -0.3957096 0.0447285 0.0539689 0.0985026 0.1397437 0.1667359 0.1972667 0.2314645 0.2752470 0.2838129 0.2860776 0.2970661 0.2975385 0.3972913 0.4173192 0.4847646 0.5513983 0.7188183 0.7445230 0.8312197 0.8899523 0.9011475 0.9287015 0.9331544 0.9951719 1.0030759 1.0790573 1.1163331 1.1700611 1.2522555 1.3034552 1.3296269 1.4229293 1.6228988 1.6239520 1.6613649 1.6943244 1.7250765 1.7459028 1.7659858 1.8056257 1.8883346 1.9044440 1.9432062 1.9608601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 707.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 137.897 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.40000 0.13333 83 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477950 -3.5476252 -3.5453278 -3.5451615 -3.5402175 -3.5396589 -2.9735072 -2.9733942 -2.1785759 -2.1785117 -2.1781733 -2.1781115 -2.1772459 -2.1772228 -2.1771393 -2.1771171 -2.1760174 -2.1760056 -0.4305234 -0.3964062 0.0397361 0.0512316 0.1059935 0.1425170 0.1664967 0.1974675 0.2313701 0.2727076 0.2837986 0.2856415 0.2967274 0.2976227 0.3966781 0.4286379 0.4866812 0.5506378 0.6963216 0.7462700 0.8243965 0.8698092 0.8779530 0.9200381 0.9524324 1.0243382 1.0272358 1.0758647 1.1309246 1.1871212 1.2570909 1.3037746 1.3282709 1.4287094 1.5648098 1.5981070 1.6584520 1.6874021 1.7020457 1.7371883 1.7880605 1.8083042 1.9220032 1.9392247 1.9734396 1.9836184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 112.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.240 57.190 Mflops Seclr4(Backtransform (CPU)) : 0.130 44.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.3, HORB = 0.0, DIAG = 7.4 K= 0.00000 0.40000 0.20000 84 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477953 -3.5476255 -3.5453290 -3.5451617 -3.5402177 -3.5396601 -2.9735069 -2.9733945 -2.1785806 -2.1785267 -2.1781766 -2.1781281 -2.1772591 -2.1772263 -2.1771454 -2.1771344 -2.1760242 -2.1760150 -0.4295033 -0.3974865 0.0344133 0.0469003 0.1157516 0.1462396 0.1661451 0.1977634 0.2312311 0.2694018 0.2837812 0.2844183 0.2963089 0.2976686 0.3999263 0.4420764 0.4896859 0.5493045 0.6708751 0.7414550 0.8127750 0.8454927 0.8654006 0.9074903 0.9753867 1.0531561 1.0546913 1.0788411 1.1479683 1.2127384 1.2648495 1.3058832 1.3257725 1.4367890 1.5078800 1.5732693 1.6441794 1.6474393 1.6765323 1.7394569 1.7903797 1.8591784 1.9436752 1.9675803 1.9792072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 372.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 201.485 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.40000 0.26667 85 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477950 -3.5476254 -3.5453290 -3.5451617 -3.5402178 -3.5396602 -2.9735066 -2.9733948 -2.1785910 -2.1785265 -2.1781846 -2.1781343 -2.1772587 -2.1772308 -2.1771403 -2.1771056 -2.1760356 -2.1760025 -0.4282367 -0.3988219 0.0299493 0.0418824 0.1260181 0.1500161 0.1657568 0.1981002 0.2310735 0.2659361 0.2824813 0.2837629 0.2959479 0.2977003 0.4072360 0.4552626 0.4934809 0.5473991 0.6470795 0.7275310 0.7982827 0.8333460 0.8551361 0.8936197 0.9962590 1.0665002 1.0861521 1.0976454 1.1636748 1.2445127 1.2730859 1.3072340 1.3279994 1.4440460 1.4535606 1.5570534 1.5880188 1.6195183 1.6757818 1.7362780 1.8083655 1.8968537 1.9040201 1.9837831 1.9929821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1254.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 358.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.000 33.462 Mflops Seclr4(Backtransform (CPU)) : 0.060 97.356 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.4, HORB = 0.0, DIAG = 9.8 K= 0.00000 0.40000 0.33333 86 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477951 -3.5476259 -3.5453294 -3.5451617 -3.5402178 -3.5396613 -2.9735063 -2.9733951 -2.1785925 -2.1785251 -2.1781939 -2.1781417 -2.1772669 -2.1772454 -2.1771267 -2.1771151 -2.1760425 -2.1759979 -0.4269044 -0.4002209 0.0268494 0.0369891 0.1355475 0.1530242 0.1653857 0.1984140 0.2309192 0.2627887 0.2802598 0.2837441 0.2956945 0.2977193 0.4180628 0.4649603 0.4975784 0.5450619 0.6298802 0.7044598 0.7889054 0.8275678 0.8482722 0.8804403 1.0114955 1.0724699 1.1209671 1.1219204 1.1751196 1.2779720 1.2804136 1.3016963 1.3443930 1.4032257 1.4475019 1.5346076 1.5487157 1.5925091 1.6799881 1.7304347 1.8328550 1.8545712 1.9199919 1.9644536 1.9906089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 667.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 89.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.40000 0.40000 87 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477950 -3.5476260 -3.5453298 -3.5451609 -3.5402187 -3.5396614 -2.9735060 -2.9733953 -2.1785904 -2.1785138 -2.1781924 -2.1781601 -2.1772790 -2.1772521 -2.1771247 -2.1771197 -2.1760418 -2.1760081 -0.4257557 -0.4014223 0.0252330 0.0329014 0.1433520 0.1546188 0.1651033 0.1986598 0.2307957 0.2603831 0.2783475 0.2837302 0.2955505 0.2977304 0.4312972 0.4674087 0.5012518 0.5427323 0.6241587 0.6777792 0.7846889 0.8243966 0.8449577 0.8695952 1.0202761 1.0782051 1.1442734 1.1542745 1.1799413 1.2793764 1.2933215 1.3179700 1.3597877 1.3703013 1.4437437 1.4856711 1.5405030 1.5802463 1.6853788 1.7240220 1.8137938 1.8605927 1.9303103 1.9337705 1.9895701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.300 52.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 197.154 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 5.9 K= 0.00000 0.40000 0.46667 88 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5477943 -3.5476260 -3.5453298 -3.5451608 -3.5402195 -3.5396606 -2.9735059 -2.9733954 -2.1785899 -2.1784986 -2.1781905 -2.1781534 -2.1772647 -2.1772372 -2.1771298 -2.1771098 -2.1760332 -2.1760199 -0.4250754 -0.4021321 0.0248135 0.0303649 0.1483738 0.1546381 0.1649529 0.1987925 0.2307295 0.2590770 0.2772457 0.2837216 0.2954955 0.2977337 0.4443469 0.4621443 0.5035164 0.5411916 0.6311379 0.6537599 0.7831465 0.8229038 0.8442865 0.8629698 1.0240032 1.0818928 1.1626968 1.1763405 1.1780985 1.2804599 1.2862523 1.3306834 1.3502242 1.3991871 1.4274720 1.4480600 1.5368376 1.5771153 1.6893086 1.7196159 1.7952091 1.8656417 1.9339177 1.9409955 1.9699624 1.9867337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 589.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.790 60.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 5.2 K= 0.00000 0.44000 0.00000 89 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5473176 -3.5471370 -3.5458209 -3.5456415 -3.5401062 -3.5397692 -2.9734828 -2.9734139 -2.1785613 -2.1785244 -2.1781605 -2.1781561 -2.1772260 -2.1772204 -2.1771463 -2.1770926 -2.1760031 -2.1759974 -0.4219896 -0.3999075 0.0434975 0.0468377 0.1068068 0.1348161 0.1724197 0.1908613 0.2415670 0.2732210 0.2763478 0.2854691 0.2917455 0.2936473 0.3957550 0.4036082 0.4988115 0.5404549 0.7393010 0.7438180 0.8465825 0.8922908 0.9006048 0.9152921 0.9285024 0.9592515 1.0245961 1.0848970 1.1036353 1.1267865 1.3177806 1.3191312 1.3322713 1.4580980 1.5712967 1.6462453 1.7002251 1.7005717 1.7228430 1.7245488 1.7875202 1.8072778 1.8186737 1.8883964 1.9110096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 767.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 242.849 Mflops Seclr4(Backtransform (CPU)) : 0.190 29.743 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.44000 0.06667 90 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473172 -3.5471363 -3.5458204 -3.5456419 -3.5401066 -3.5397682 -2.9734827 -2.9734140 -2.1785638 -2.1785193 -2.1781642 -2.1781211 -2.1772322 -2.1772143 -2.1771188 -2.1771046 -2.1760032 -2.1759876 -0.4218323 -0.4000348 0.0414432 0.0459589 0.1092551 0.1360933 0.1723685 0.1908956 0.2415430 0.2732070 0.2756666 0.2849696 0.2917067 0.2935071 0.3956096 0.4078949 0.4993915 0.5405024 0.7295907 0.7458875 0.8400448 0.8819304 0.8876466 0.9118188 0.9396083 0.9789313 1.0321516 1.0838246 1.1076940 1.1330815 1.3166134 1.3234441 1.3336477 1.4573091 1.5714096 1.6368410 1.6492989 1.6974249 1.7159058 1.7333015 1.7771121 1.8140935 1.8617158 1.9016887 1.9275872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1049.280 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 564.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 141.932 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.44000 0.13333 91 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473170 -3.5471364 -3.5458207 -3.5456420 -3.5401059 -3.5397678 -2.9734826 -2.9734141 -2.1785665 -2.1785258 -2.1781664 -2.1781287 -2.1772644 -2.1772238 -2.1771353 -2.1771138 -2.1760191 -2.1760063 -0.4213760 -0.4004065 0.0367895 0.0430216 0.1156824 0.1395218 0.1722039 0.1909942 0.2414588 0.2731724 0.2737562 0.2835442 0.2916247 0.2931054 0.3979853 0.4175677 0.5010672 0.5405866 0.7102639 0.7427531 0.8276619 0.8527997 0.8766143 0.9024288 0.9638278 1.0113446 1.0521945 1.0835984 1.1176557 1.1506520 1.3192778 1.3291904 1.3380350 1.4553629 1.5711948 1.5895022 1.6162408 1.6728515 1.6877154 1.6929256 1.8194750 1.8386699 1.9247289 1.9278431 1.9653008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.200 102.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 104.054 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 5.1 K= 0.00000 0.44000 0.20000 92 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473173 -3.5471367 -3.5458213 -3.5456426 -3.5401067 -3.5397688 -2.9734824 -2.9734142 -2.1785667 -2.1785277 -2.1781777 -2.1781314 -2.1772656 -2.1772321 -2.1771437 -2.1771351 -2.1760209 -2.1760151 -0.4206704 -0.4009881 0.0314430 0.0385656 0.1242628 0.1441591 0.1719629 0.1911357 0.2413300 0.2709921 0.2731202 0.2813558 0.2915319 0.2925886 0.4042585 0.4301253 0.5036728 0.5405888 0.6855125 0.7315637 0.8139067 0.8319886 0.8638593 0.8896526 0.9897171 1.0392972 1.0802614 1.0893130 1.1315979 1.1767471 1.3253622 1.3358052 1.3440485 1.4532222 1.5315063 1.5679614 1.5982211 1.6139259 1.6529257 1.6819214 1.8380962 1.8976082 1.9530215 1.9848994 1.9948763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 307.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 201.124 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.490 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.44000 0.26667 93 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473164 -3.5471366 -3.5458216 -3.5456428 -3.5401073 -3.5397688 -2.9734822 -2.9734144 -2.1785612 -2.1785273 -2.1781752 -2.1781315 -2.1772614 -2.1772327 -2.1771440 -2.1771234 -2.1760259 -2.1760068 -0.4197990 -0.4017164 0.0265746 0.0335792 0.1333766 0.1489637 0.1716956 0.1912957 0.2411909 0.2678954 0.2730623 0.2787087 0.2914183 0.2921692 0.4141609 0.4438965 0.5069156 0.5403722 0.6597051 0.7112569 0.8014157 0.8222156 0.8523752 0.8760700 1.0110991 1.0555105 1.1058465 1.1131225 1.1484692 1.2087891 1.3303444 1.3463489 1.3491791 1.4515291 1.4762337 1.5574022 1.5596614 1.5908007 1.6180437 1.6710987 1.8636905 1.9268993 1.9479339 1.9912887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 310.623 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 385.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 141.326 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.44000 0.33333 94 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473162 -3.5471357 -3.5458220 -3.5456427 -3.5401072 -3.5397692 -2.9734820 -2.9734146 -2.1785511 -2.1785216 -2.1781789 -2.1781414 -2.1772603 -2.1772456 -2.1771230 -2.1771175 -2.1760231 -2.1759889 -0.4188889 -0.4024898 0.0228293 0.0288973 0.1418054 0.1530093 0.1714455 0.1914458 0.2410557 0.2649761 0.2730124 0.2760497 0.2912763 0.2919329 0.4268742 0.4565135 0.5103593 0.5398458 0.6374810 0.6852727 0.7941746 0.8172857 0.8436913 0.8636223 1.0252038 1.0632203 1.1290428 1.1483933 1.1655454 1.2446254 1.3318466 1.3481652 1.3643623 1.4248218 1.4496368 1.5040544 1.5530560 1.5774912 1.6045264 1.6597654 1.8772854 1.8901757 1.9546600 1.9833515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 591.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 101.930 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.869 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.4 K= 0.00000 0.44000 0.40000 95 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473164 -3.5471361 -3.5458221 -3.5456418 -3.5401078 -3.5397700 -2.9734818 -2.9734147 -2.1785519 -2.1785122 -2.1781784 -2.1781490 -2.1772798 -2.1772652 -2.1771266 -2.1771196 -2.1760252 -2.1760056 -0.4181088 -0.4031632 0.0204925 0.0251689 0.1486245 0.1555418 0.1712476 0.1915642 0.2409506 0.2627043 0.2729712 0.2738979 0.2911505 0.2918296 0.4409937 0.4643993 0.5133872 0.5391128 0.6237810 0.6591575 0.7907141 0.8145405 0.8384285 0.8537888 1.0326228 1.0677761 1.1517221 1.1778861 1.1828251 1.2815730 1.3302872 1.3462827 1.3799018 1.3828875 1.4445552 1.4557540 1.5478729 1.5641864 1.6100737 1.6488235 1.8375321 1.8889923 1.9492904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1891.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 138.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.44000 0.46667 96 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473179 -3.5471362 -3.5458221 -3.5456417 -3.5401077 -3.5397693 -2.9734817 -2.9734148 -2.1785563 -2.1785256 -2.1781867 -2.1781646 -2.1772972 -2.1772696 -2.1771288 -2.1771164 -2.1760120 -2.1760080 -0.4176491 -0.4035647 0.0195157 0.0229871 0.1530294 0.1561464 0.1711438 0.1916244 0.2408950 0.2614567 0.2726940 0.2729455 0.2910786 0.2917924 0.4538502 0.4643481 0.5152252 0.5385346 0.6222287 0.6383658 0.7893419 0.8132663 0.8363353 0.8480465 1.0355965 1.0701143 1.1688390 1.1811191 1.2082736 1.3118040 1.3280413 1.3444492 1.3494389 1.3999126 1.4197770 1.4342777 1.5455873 1.5605306 1.6180406 1.6399479 1.8158220 1.8692769 1.9786525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.490 148.413 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.790 78.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 149.943 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 5.2 K= 0.00000 0.48000 0.00000 97 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5468237 -3.5466379 -3.5463227 -3.5461373 -3.5399943 -3.5398808 -2.9734587 -2.9734356 -2.1785469 -2.1785403 -2.1781477 -2.1781429 -2.1772394 -2.1772384 -2.1771341 -2.1771283 -2.1759954 -2.1759948 -0.4133754 -0.4059234 0.0415562 0.0424750 0.1181536 0.1278554 0.1783609 0.1845408 0.2519647 0.2625577 0.2783350 0.2820034 0.2902405 0.2912800 0.3954840 0.3981264 0.5134788 0.5275554 0.7440436 0.7456512 0.8622939 0.8805953 0.8948603 0.9027296 0.9351533 0.9455408 1.0568628 1.0904434 1.0910074 1.0969982 1.3216842 1.3218637 1.4028980 1.4746513 1.5324102 1.5878721 1.7177940 1.7299571 1.7342195 1.7450107 1.7664614 1.7702785 1.8371438 1.8635161 1.9371454 1.9800716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.130 545.580 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 559.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.000 31.522 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 9.5 K= 0.00000 0.48000 0.06667 98 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468236 -3.5466373 -3.5463220 -3.5461367 -3.5399935 -3.5398800 -2.9734586 -2.9734356 -2.1785437 -2.1785299 -2.1781426 -2.1781385 -2.1772337 -2.1772218 -2.1771116 -2.1771072 -2.1759914 -2.1759911 -0.4133002 -0.4059440 0.0399069 0.0412688 0.1201523 0.1294596 0.1783344 0.1845450 0.2519466 0.2625453 0.2778218 0.2815195 0.2900033 0.2910348 0.3969252 0.4010601 0.5139340 0.5278346 0.7383563 0.7439336 0.8510628 0.8649823 0.8907121 0.8989289 0.9497590 0.9632211 1.0638630 1.0908669 1.0976050 1.0990698 1.3222474 1.3261385 1.4036901 1.4747757 1.5312762 1.5850179 1.6767612 1.7039178 1.7050245 1.7159161 1.8041673 1.8326537 1.8454991 1.8790418 1.9474364 1.9871643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 900.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.570 84.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 85.714 Mflops Seclr4(Backtransform (CPU)) : 0.190 29.842 Mflops TIME HAMILT (CPU) = 0.2, HNS = 5.2, HORB = 0.0, DIAG = 6.2 K= 0.00000 0.48000 0.13333 99 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468230 -3.5466374 -3.5463219 -3.5461367 -3.5399928 -3.5398797 -2.9734586 -2.9734356 -2.1785372 -2.1785308 -2.1781559 -2.1781402 -2.1772265 -2.1772213 -2.1771298 -2.1771172 -2.1760038 -2.1760019 -0.4130844 -0.4060069 0.0358487 0.0378342 0.1254788 0.1337628 0.1782484 0.1845480 0.2518763 0.2624906 0.2762953 0.2800579 0.2894919 0.2904167 0.4020503 0.4086347 0.5152341 0.5286086 0.7237973 0.7351254 0.8324340 0.8403717 0.8803164 0.8890360 0.9780417 0.9942949 1.0828774 1.0935689 1.1050486 1.1158167 1.3274747 1.3344860 1.4061432 1.4749678 1.5285539 1.5769925 1.6158978 1.6438031 1.6755355 1.6833634 1.8666125 1.8684568 1.8976235 1.9087119 1.9737002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 632.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.640 63.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 5.1 K= 0.00000 0.48000 0.20000 100 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468233 -3.5466377 -3.5463221 -3.5461368 -3.5399934 -3.5398806 -2.9734585 -2.9734357 -2.1785380 -2.1785309 -2.1781577 -2.1781543 -2.1772367 -2.1772292 -2.1771445 -2.1771288 -2.1760190 -2.1760070 -0.4127557 -0.4061118 0.0307629 0.0330856 0.1326837 0.1396043 0.1781256 0.1845508 0.2517706 0.2624120 0.2739080 0.2777333 0.2890193 0.2897155 0.4109056 0.4196096 0.5172203 0.5297270 0.7016443 0.7176570 0.8170253 0.8228056 0.8674521 0.8761608 1.0056881 1.0225486 1.1015749 1.1102040 1.1157193 1.1424781 1.3362050 1.3449553 1.4105450 1.4747838 1.5261003 1.5571894 1.5655332 1.5847537 1.6432816 1.6489354 1.8926938 1.9315843 1.9385878 1.9619120 1.9938110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 936.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.300 68.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 151.351 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.4, HORB = 0.0, DIAG = 5.4 K= 0.00000 0.48000 0.26667 101 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468233 -3.5466375 -3.5463225 -3.5461374 -3.5399946 -3.5398805 -2.9734584 -2.9734357 -2.1785437 -2.1785292 -2.1781664 -2.1781460 -2.1772606 -2.1772428 -2.1771538 -2.1771186 -2.1760202 -2.1759965 -0.4123569 -0.4062529 0.0257645 0.0280770 0.1403434 0.1457615 0.1779894 0.1845529 0.2516509 0.2623189 0.2710596 0.2749250 0.2887024 0.2891581 0.4227954 0.4328502 0.5196185 0.5309686 0.6755791 0.6932865 0.8065452 0.8134458 0.8550202 0.8630385 1.0264503 1.0415889 1.1176488 1.1321755 1.1428153 1.1748024 1.3456228 1.3545944 1.4173888 1.4740494 1.5012225 1.5261364 1.5283486 1.5537688 1.6091567 1.6227645 1.9191972 1.9437802 1.9806286 1.9878972 1.9900825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 472.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 463.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.440 68.162 Mflops Seclr4(Backtransform (CPU)) : 0.070 81.065 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 5.2 K= 0.00000 0.48000 0.33333 102 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468243 -3.5466370 -3.5463226 -3.5461373 -3.5399948 -3.5398816 -2.9734584 -2.9734358 -2.1785420 -2.1785311 -2.1781732 -2.1781521 -2.1772870 -2.1772792 -2.1771287 -2.1771264 -2.1760143 -2.1760046 -0.4119485 -0.4064136 0.0215999 0.0236192 0.1473169 0.1511994 0.1778596 0.1845559 0.2515401 0.2622340 0.2682875 0.2721522 0.2885131 0.2887778 0.4365598 0.4466895 0.5220667 0.5320779 0.6502925 0.6667205 0.8006953 0.8083842 0.8447843 0.8515514 1.0387280 1.0516165 1.1395473 1.1523555 1.1783668 1.2105365 1.3517533 1.3603263 1.4266247 1.4489350 1.4736298 1.4754076 1.5287030 1.5461658 1.5814797 1.6023965 1.9005527 1.9159847 1.9698591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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) : 0.2 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 247.272 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 570.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.010 73.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.017 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 4.7 K= 0.00000 0.48000 0.40000 103 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468240 -3.5466368 -3.5463226 -3.5461361 -3.5399947 -3.5398815 -2.9734583 -2.9734358 -2.1785339 -2.1785239 -2.1781645 -2.1781509 -2.1772799 -2.1772769 -2.1771225 -2.1771170 -2.1760091 -2.1760037 -0.4116051 -0.4065626 0.0187099 0.0202764 0.1527337 0.1550964 0.1777611 0.1845628 0.2514579 0.2621734 0.2660882 0.2699483 0.2884115 0.2885549 0.4502586 0.4584049 0.5241260 0.5328576 0.6304885 0.6428655 0.7977018 0.8056458 0.8377429 0.8429744 1.0447120 1.0564808 1.1608846 1.1704101 1.2137657 1.2467692 1.3525038 1.3613823 1.4026976 1.4280303 1.4362986 1.4741565 1.5281138 1.5480285 1.5656409 1.5869294 1.8604072 1.8797661 1.9996001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 595.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 128.296 Mflops Seclr4(Backtransform (CPU)) : 0.230 23.792 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.48000 0.46667 104 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5468231 -3.5466368 -3.5463224 -3.5461360 -3.5399945 -3.5398816 -2.9734582 -2.9734358 -2.1785296 -2.1785269 -2.1781522 -2.1781463 -2.1772892 -2.1772654 -2.1771208 -2.1771133 -2.1760104 -2.1760058 -0.4114059 -0.4066552 0.0172813 0.0184519 0.1559307 0.1568861 0.1777075 0.1845655 0.2514127 0.2621415 0.2648711 0.2687246 0.2883734 0.2884492 0.4606102 0.4641449 0.5253298 0.5332293 0.6208564 0.6267544 0.7964346 0.8044220 0.8342880 0.8382893 1.0470435 1.0585090 1.1752085 1.1801230 1.2408413 1.2754625 1.3507524 1.3601813 1.3703170 1.3938175 1.4430117 1.4740838 1.5252931 1.5533341 1.5629572 1.5763494 1.8373063 1.8561656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 369.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 90.620 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.2, HNS = 5.3, HORB = 0.0, DIAG = 3.9 K= 0.04000 0.04000 0.00000 105 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5504584 -3.5503032 -3.5426036 -3.5424520 -3.5408450 -3.5390632 -2.9736662 -2.9733043 -2.1787197 -2.1786606 -2.1781299 -2.1780063 -2.1772052 -2.1772036 -2.1770722 -2.1770713 -2.1760796 -2.1760555 -0.4947268 -0.3966202 -0.0023128 0.0937991 0.1363889 0.1396326 0.1760327 0.2277941 0.2337361 0.2752558 0.2952151 0.3482159 0.3513970 0.3537027 0.3987659 0.4792837 0.5602954 0.5689849 0.6362384 0.7312834 0.7714489 0.8183343 0.8312971 0.8379057 0.9283291 1.0997320 1.1073754 1.1409092 1.1750561 1.1895116 1.2009678 1.2219823 1.3553215 1.3928711 1.4982791 1.5012484 1.5070211 1.6313509 1.6402162 1.6457910 1.6732910 1.7144554 1.7825712 1.8006021 1.8432395 1.9759110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 358.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 131.879 Mflops Seclr4(Backtransform (CPU)) : 0.550 10.683 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 3.4 K= 0.04000 0.04000 0.06667 106 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504585 -3.5503040 -3.5426037 -3.5424520 -3.5408452 -3.5390664 -2.9736660 -2.9733045 -2.1787299 -2.1786575 -2.1781293 -2.1780253 -2.1772027 -2.1771954 -2.1770884 -2.1770724 -2.1761071 -2.1760496 -0.4942952 -0.3975024 -0.0004950 0.0934497 0.1361301 0.1393161 0.1760295 0.2283575 0.2342268 0.2757859 0.2952478 0.3482154 0.3517726 0.3540581 0.3988410 0.4716169 0.5612094 0.5660887 0.6390178 0.7315081 0.7711222 0.8229323 0.8351872 0.8372770 0.9280843 1.0966087 1.1099338 1.1394337 1.1754867 1.1786642 1.2133147 1.2195184 1.3561561 1.3925366 1.4926749 1.5127867 1.5187604 1.5962002 1.6049758 1.6579515 1.7042315 1.7396293 1.7826116 1.7924976 1.8449735 1.9496648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 559.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.090 71.122 Mflops Seclr4(Backtransform (CPU)) : 0.130 44.604 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 4.6 K= 0.04000 0.04000 0.13333 107 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504577 -3.5503038 -3.5426039 -3.5424518 -3.5408451 -3.5390665 -2.9736653 -2.9733051 -2.1787262 -2.1786539 -2.1781273 -2.1780266 -2.1771971 -2.1771837 -2.1771041 -2.1770567 -2.1761036 -2.1760304 -0.4930378 -0.4000199 0.0047701 0.0923750 0.1354231 0.1384569 0.1760194 0.2299355 0.2355880 0.2774394 0.2954467 0.3482127 0.3528448 0.3551052 0.3991044 0.4528796 0.5582176 0.5600201 0.6480654 0.7319855 0.7700761 0.8347925 0.8369107 0.8458588 0.9282213 1.0888697 1.1089689 1.1340361 1.1638932 1.1872274 1.2162706 1.2280311 1.3580812 1.3908945 1.4992148 1.5206001 1.5396325 1.5582934 1.5694292 1.6602137 1.7088215 1.7690214 1.7974823 1.8071596 1.8494246 1.8992183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 3.2 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 482.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 126.394 Mflops Seclr4(Backtransform (CPU)) : 0.120 48.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 2.9 K= 0.04000 0.04000 0.20000 108 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504585 -3.5503035 -3.5426038 -3.5424519 -3.5408431 -3.5390673 -2.9736644 -2.9733060 -2.1787308 -2.1786482 -2.1781249 -2.1780352 -2.1771806 -2.1771804 -2.1771032 -2.1770926 -2.1760952 -2.1760229 -0.4910760 -0.4038044 0.0129400 0.0904761 0.1344147 0.1372432 0.1760090 0.2322123 0.2375302 0.2804112 0.2957388 0.3482100 0.3544044 0.3567343 0.3995398 0.4293576 0.5472495 0.5537126 0.6625245 0.7323284 0.7682886 0.8330798 0.8565297 0.8606898 0.9309872 1.0717480 1.1003995 1.1216676 1.1644564 1.1947954 1.2227746 1.2473416 1.3592685 1.3876403 1.4902998 1.5026113 1.5304459 1.5706941 1.5901117 1.6588724 1.6698597 1.7619162 1.8337816 1.8347572 1.8588888 1.8798991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.6 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 222.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 101.585 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 4.0 K= 0.04000 0.04000 0.26667 109 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504592 -3.5503036 -3.5426037 -3.5424522 -3.5408441 -3.5390682 -2.9736633 -2.9733071 -2.1787378 -2.1786428 -2.1781244 -2.1780490 -2.1772203 -2.1771911 -2.1771203 -2.1771113 -2.1761007 -2.1760367 -0.4886319 -0.4082946 0.0231697 0.0876064 0.1333330 0.1359050 0.1759961 0.2347586 0.2396610 0.2849541 0.2960748 0.3482068 0.3558528 0.3587449 0.4001620 0.4051489 0.5352873 0.5442773 0.6791966 0.7322140 0.7660284 0.8307016 0.8763546 0.8818759 0.9392074 1.0460469 1.0881138 1.1008723 1.1702477 1.2019552 1.2402300 1.2768229 1.3580775 1.3823666 1.4512792 1.4754334 1.5539606 1.6023989 1.6232898 1.6245619 1.6546661 1.7375368 1.8057790 1.8476715 1.9049020 1.9112715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 899.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 170.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.1 K= 0.04000 0.04000 0.33333 110 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504594 -3.5503037 -3.5426032 -3.5424539 -3.5408443 -3.5390685 -2.9736623 -2.9733081 -2.1787358 -2.1786220 -2.1781366 -2.1780731 -2.1771966 -2.1771839 -2.1771254 -2.1771136 -2.1760712 -2.1760442 -0.4860543 -0.4127832 0.0343852 0.0836199 0.1323766 0.1346806 0.1759756 0.2371381 0.2416068 0.2914328 0.2964024 0.3482142 0.3552174 0.3608366 0.3840962 0.4009226 0.5242350 0.5345930 0.6951623 0.7313380 0.7637346 0.8286737 0.8905520 0.9106578 0.9545539 1.0184240 1.0711360 1.0739420 1.1779435 1.2127166 1.2599542 1.3152446 1.3536932 1.3753594 1.4194595 1.4547447 1.5738740 1.5797737 1.6181188 1.6428168 1.6784548 1.7152218 1.7963764 1.8418684 1.9102197 1.9231722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 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)) : 1.260 239.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.04000 0.40000 111 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504599 -3.5503044 -3.5426031 -3.5424538 -3.5408434 -3.5390694 -2.9736615 -2.9733089 -2.1787490 -2.1786404 -2.1781400 -2.1780703 -2.1771858 -2.1771772 -2.1771230 -2.1771088 -2.1760600 -2.1760395 -0.4838308 -0.4164711 0.0452444 0.0785554 0.1316785 0.1337521 0.1759763 0.2389641 0.2430675 0.2966608 0.3000399 0.3469163 0.3482013 0.3625942 0.3729684 0.4016592 0.5157176 0.5268571 0.7085588 0.7292667 0.7618767 0.8272435 0.9031693 0.9413066 0.9757459 0.9935195 1.0439018 1.0498304 1.1862142 1.2260010 1.2736758 1.3444217 1.3489006 1.3818762 1.4007882 1.4445547 1.5334687 1.5540506 1.6257670 1.6803085 1.7055248 1.7182051 1.7963316 1.8223782 1.8906955 1.9042156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.3 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 321.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.150 72.211 Mflops Seclr4(Backtransform (CPU)) : 0.020 300.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.2, HORB = 0.0, DIAG = 4.9 K= 0.04000 0.04000 0.46667 112 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504599 -3.5503044 -3.5426027 -3.5424539 -3.5408433 -3.5390695 -2.9736610 -2.9733093 -2.1787508 -2.1786385 -2.1781386 -2.1780693 -2.1771877 -2.1771790 -2.1771126 -2.1771115 -2.1760575 -2.1760406 -0.4825167 -0.4185763 0.0534671 0.0735672 0.1313151 0.1332588 0.1759750 0.2399469 0.2438465 0.2968030 0.3095707 0.3339163 0.3481995 0.3635955 0.3708354 0.4021437 0.5110653 0.5225835 0.7184624 0.7254103 0.7608405 0.8265138 0.9128093 0.9707041 0.9766572 0.9998339 1.0146620 1.0260321 1.1920045 1.2371953 1.2766815 1.3359890 1.3546693 1.3966816 1.4204268 1.4399792 1.5058353 1.5072699 1.6430215 1.7082039 1.7176294 1.7301665 1.7869804 1.8236370 1.8610285 1.8908707 1.9873260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 567.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 192.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 90.294 Mflops Seclr4(Backtransform (CPU)) : 0.150 39.043 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.8, HORB = 0.0, DIAG = 4.7 K= 0.04000 0.08000 0.00000 113 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504427 -3.5501363 -3.5427726 -3.5424725 -3.5408232 -3.5390833 -2.9736601 -2.9733068 -2.1787261 -2.1786500 -2.1781265 -2.1780627 -2.1772079 -2.1771798 -2.1771032 -2.1770688 -2.1760723 -2.1760368 -0.4923430 -0.3959170 0.0006001 0.0952211 0.1328007 0.1405204 0.1778793 0.2182548 0.2325075 0.2759132 0.2960526 0.3431416 0.3464105 0.3498167 0.4018165 0.4818960 0.5386968 0.5663942 0.6537392 0.7314902 0.7858809 0.8120288 0.8384138 0.8545989 0.9302562 1.0787302 1.1005950 1.1399067 1.1621984 1.1920972 1.1924035 1.2193915 1.3762420 1.4096677 1.4888407 1.5046983 1.5062483 1.6207475 1.6331192 1.6590927 1.6725135 1.7220538 1.7932893 1.8403802 1.8746283 1.9856102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 540.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 87.355 Mflops Seclr4(Backtransform (CPU)) : 0.290 20.194 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 4.1 K= 0.04000 0.08000 0.06667 114 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504429 -3.5501357 -3.5427726 -3.5424717 -3.5408233 -3.5390857 -2.9736599 -2.9733070 -2.1787255 -2.1786478 -2.1781225 -2.1780403 -2.1771999 -2.1771939 -2.1770963 -2.1770666 -2.1760868 -2.1760448 -0.4919147 -0.3967796 0.0023587 0.0948455 0.1325748 0.1402087 0.1778752 0.2188811 0.2329693 0.2764234 0.2961066 0.3434027 0.3464104 0.3501028 0.4019969 0.4736329 0.5407986 0.5644071 0.6547699 0.7323342 0.7859261 0.8162551 0.8416500 0.8538445 0.9306886 1.0780960 1.1017372 1.1386516 1.1476541 1.1895313 1.2039434 1.2249859 1.3782000 1.4085380 1.4831581 1.5074778 1.5210024 1.5847916 1.6136932 1.6701576 1.7008964 1.7407440 1.7929732 1.8289841 1.8746418 1.9594850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 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)) : 1.690 175.578 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.859 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.04000 0.08000 0.13333 115 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504434 -3.5501359 -3.5427725 -3.5424717 -3.5408234 -3.5390875 -2.9736592 -2.9733076 -2.1787289 -2.1786219 -2.1781186 -2.1780532 -2.1772014 -2.1771907 -2.1771124 -2.1770753 -2.1760921 -2.1760448 -0.4906673 -0.3992422 0.0074506 0.0936869 0.1319679 0.1393361 0.1778526 0.2206258 0.2342471 0.2780070 0.2963214 0.3441316 0.3464164 0.3509194 0.4025180 0.4546441 0.5406285 0.5596735 0.6595403 0.7341887 0.7857153 0.8283441 0.8500644 0.8521720 0.9328724 1.0765276 1.0948464 1.1315597 1.1351218 1.1866269 1.2178443 1.2405462 1.3836849 1.4037815 1.4799143 1.5123701 1.5325879 1.5671180 1.5747114 1.6817258 1.7159290 1.7729250 1.8005028 1.8241013 1.8707055 1.9130400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1218.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 406.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 112.439 Mflops Seclr4(Backtransform (CPU)) : 0.070 83.111 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 3.3 K= 0.04000 0.08000 0.20000 116 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504432 -3.5501356 -3.5427726 -3.5424720 -3.5408213 -3.5390875 -2.9736583 -2.9733085 -2.1787384 -2.1786246 -2.1781154 -2.1780570 -2.1771981 -2.1771744 -2.1771104 -2.1770921 -2.1760848 -2.1760284 -0.4887208 -0.4029482 0.0153506 0.0916519 0.1311570 0.1381104 0.1778255 0.2231365 0.2360569 0.2808209 0.2967005 0.3451148 0.3464228 0.3521736 0.4033970 0.4318287 0.5335348 0.5531715 0.6698389 0.7359553 0.7849847 0.8444812 0.8498360 0.8634559 0.9389292 1.0642995 1.0799564 1.1203178 1.1351228 1.1865285 1.2355622 1.2609506 1.3909628 1.3928625 1.4722695 1.4923610 1.5423482 1.5572337 1.5963829 1.6813801 1.6897070 1.7661972 1.8346172 1.8446193 1.8661395 1.8876970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 184.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 73.638 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.361 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 5.4 K= 0.04000 0.08000 0.26667 117 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504432 -3.5501354 -3.5427722 -3.5424722 -3.5408210 -3.5390881 -2.9736572 -2.9733095 -2.1787316 -2.1786202 -2.1781140 -2.1780619 -2.1771947 -2.1771757 -2.1771151 -2.1771021 -2.1760645 -2.1760230 -0.4862951 -0.4073500 0.0252435 0.0886103 0.1303401 0.1367667 0.1777986 0.2259378 0.2380273 0.2849811 0.2973061 0.3458098 0.3464614 0.3536771 0.4045278 0.4089288 0.5228766 0.5446254 0.6841731 0.7370302 0.7838916 0.8449198 0.8616081 0.8827198 0.9505611 1.0352291 1.0740301 1.1007689 1.1391868 1.1931694 1.2546037 1.2884560 1.3748464 1.3978312 1.4421375 1.4880865 1.5402174 1.5881349 1.6300101 1.6466178 1.6705493 1.7436933 1.8123068 1.8572871 1.8969393 1.9074731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 734.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 144.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 103.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 4.5 K= 0.04000 0.08000 0.33333 118 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504437 -3.5501354 -3.5427722 -3.5424718 -3.5408220 -3.5390887 -2.9736562 -2.9733105 -2.1787302 -2.1786015 -2.1781038 -2.1780705 -2.1772032 -2.1771782 -2.1771196 -2.1771102 -2.1760594 -2.1760358 -0.4837366 -0.4117566 0.0360929 0.0844476 0.1296750 0.1355434 0.1777765 0.2285381 0.2398004 0.2902300 0.2986334 0.3450147 0.3464209 0.3551422 0.3886429 0.4060849 0.5122183 0.5356081 0.6994305 0.7371368 0.7827333 0.8421838 0.8715232 0.9093980 0.9671509 1.0065827 1.0615640 1.0781227 1.1452834 1.2042992 1.2688345 1.3242551 1.3531343 1.4022616 1.4214077 1.4797465 1.5603963 1.5934930 1.6171384 1.6373753 1.6790279 1.7251065 1.8019066 1.8328134 1.9067944 1.9286131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 348.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.000 32.482 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.8, HORB = 0.0, DIAG = 9.7 K= 0.04000 0.08000 0.40000 119 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504438 -3.5501354 -3.5427725 -3.5424716 -3.5408214 -3.5390891 -2.9736554 -2.9733112 -2.1787367 -2.1785880 -2.1780996 -2.1780735 -2.1771828 -2.1771639 -2.1771263 -2.1771077 -2.1760547 -2.1760207 -0.4815287 -0.4153816 0.0466243 0.0792523 0.1292379 0.1346245 0.1777620 0.2305193 0.2411158 0.2942421 0.3030261 0.3399880 0.3463861 0.3562580 0.3751791 0.4074403 0.5037947 0.5282397 0.7128067 0.7360195 0.7818056 0.8400611 0.8792258 0.9395109 0.9796334 0.9893794 1.0374843 1.0593848 1.1527305 1.2180051 1.2713372 1.3318208 1.3641600 1.4054912 1.4217479 1.4740496 1.5494448 1.5671498 1.5955030 1.6670786 1.7056921 1.7205000 1.7879153 1.8204230 1.8737407 1.9359703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 922.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 91.981 Mflops Seclr4(Backtransform (CPU)) : 0.210 27.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.04000 0.08000 0.46667 120 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504438 -3.5501358 -3.5427728 -3.5424717 -3.5408216 -3.5390895 -2.9736550 -2.9733117 -2.1787393 -2.1785887 -2.1781017 -2.1780873 -2.1771851 -2.1771765 -2.1771323 -2.1771107 -2.1760584 -2.1760221 -0.4802234 -0.4174530 0.0546467 0.0741961 0.1290289 0.1341336 0.1777510 0.2315819 0.2418088 0.2954258 0.3107061 0.3311381 0.3463796 0.3568440 0.3699780 0.4083043 0.4991419 0.5241222 0.7218619 0.7337594 0.7813069 0.8389142 0.8846166 0.9667563 0.9698131 1.0018243 1.0115512 1.0441996 1.1582762 1.2309143 1.2641938 1.3193044 1.3865471 1.4155479 1.4439986 1.4690647 1.5168637 1.5237268 1.6163676 1.6917906 1.7012631 1.7407813 1.7691584 1.8250421 1.8454395 1.9270039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 452.254 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.12000 0.00000 121 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503657 -3.5499100 -3.5430002 -3.5425557 -3.5407870 -3.5391185 -2.9736501 -2.9733110 -2.1786901 -2.1785943 -2.1781038 -2.1780852 -2.1772029 -2.1771926 -2.1771139 -2.1770700 -2.1760559 -2.1760119 -0.4884258 -0.3948386 0.0053899 0.0973458 0.1270997 0.1419093 0.1809641 0.2036481 0.2304800 0.2769580 0.2962438 0.3331747 0.3434192 0.3445383 0.4066432 0.4829289 0.5127781 0.5663245 0.6701521 0.7270105 0.8071400 0.8130193 0.8488090 0.8786971 0.9339615 1.0470233 1.0952641 1.1323591 1.1363240 1.1779991 1.1978167 1.2301525 1.3914363 1.4299952 1.4868061 1.5078882 1.5104284 1.5850830 1.6451131 1.6771169 1.6852925 1.7444159 1.8073466 1.8889778 1.9128624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 667.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 667.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 425.795 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.12000 0.06667 122 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503651 -3.5499103 -3.5430003 -3.5425559 -3.5407871 -3.5391193 -2.9736499 -2.9733112 -2.1787044 -2.1785936 -2.1781040 -2.1780790 -2.1772049 -2.1771925 -2.1771238 -2.1770824 -2.1760655 -2.1760454 -0.4880036 -0.3956684 0.0070407 0.0969063 0.1269412 0.1415982 0.1809492 0.2043733 0.2309063 0.2773355 0.2963853 0.3333253 0.3434141 0.3447468 0.4069289 0.4729311 0.5177846 0.5645019 0.6688920 0.7294662 0.8102662 0.8136501 0.8513698 0.8780056 0.9349223 1.0478517 1.0972563 1.1186421 1.1342723 1.1696218 1.2164855 1.2347167 1.3944252 1.4264207 1.4848828 1.5047506 1.5198108 1.5661905 1.6313911 1.6755029 1.7237346 1.7505603 1.8063456 1.8734120 1.9095137 1.9727078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1581.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 83.881 Mflops Seclr4(Backtransform (CPU)) : 0.050 117.128 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 3.7 K= 0.04000 0.12000 0.13333 123 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503656 -3.5499098 -3.5430004 -3.5425560 -3.5407873 -3.5391212 -2.9736493 -2.9733118 -2.1787067 -2.1785989 -2.1781133 -2.1780728 -2.1772083 -2.1771911 -2.1771199 -2.1770840 -2.1760837 -2.1760420 -0.4867740 -0.3980395 0.0118200 0.0955506 0.1265416 0.1407601 0.1809071 0.2063967 0.2320823 0.2784899 0.2968528 0.3337472 0.3434095 0.3453467 0.4077816 0.4535412 0.5215172 0.5599697 0.6684848 0.7345073 0.8116565 0.8225934 0.8582389 0.8761733 0.9385518 1.0503210 1.0867324 1.1034644 1.1285151 1.1643125 1.2413240 1.2493621 1.4016908 1.4177214 1.4776610 1.5059625 1.5140687 1.5676412 1.5968545 1.7051296 1.7344216 1.7815616 1.8081660 1.8504447 1.8960351 1.9262169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.270 66.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.020 48.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.2, HORB = 0.0, DIAG = 9.4 K= 0.04000 0.12000 0.20000 124 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503653 -3.5499098 -3.5430002 -3.5425560 -3.5407850 -3.5391211 -2.9736484 -2.9733126 -2.1787106 -2.1786062 -2.1781104 -2.1780707 -2.1772084 -2.1771746 -2.1771128 -2.1770847 -2.1760774 -2.1760284 -0.4848547 -0.4016126 0.0192311 0.0931998 0.1261026 0.1395797 0.1808559 0.2093004 0.2337442 0.2804590 0.2977679 0.3343002 0.3434003 0.3462556 0.4091671 0.4320376 0.5175237 0.5537282 0.6737089 0.7391042 0.8110560 0.8366074 0.8678109 0.8745416 0.9462907 1.0503747 1.0576022 1.1059699 1.1155132 1.1683876 1.2580276 1.2750717 1.3972651 1.4168982 1.4616438 1.4884079 1.5318449 1.5724582 1.5965845 1.7125618 1.7182170 1.7733690 1.8366731 1.8573189 1.8837002 1.8873754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 489.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 131.160 Mflops Seclr4(Backtransform (CPU)) : 0.120 49.402 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.9 K= 0.04000 0.12000 0.26667 125 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503656 -3.5499100 -3.5430004 -3.5425559 -3.5407849 -3.5391214 -2.9736474 -2.9733136 -2.1787118 -2.1786085 -2.1781132 -2.1780870 -2.1772026 -2.1771812 -2.1771182 -2.1770952 -2.1760592 -2.1760288 -0.4824624 -0.4058654 0.0285086 0.0897692 0.1257993 0.1382959 0.1808002 0.2125310 0.2355385 0.2831082 0.2994153 0.3346522 0.3433931 0.3473260 0.4095842 0.4123327 0.5083481 0.5457713 0.6850618 0.7422736 0.8103155 0.8472038 0.8695398 0.8868014 0.9581379 1.0218818 1.0562826 1.0976419 1.1082689 1.1789992 1.2696914 1.3047641 1.3738488 1.4239481 1.4471864 1.4882694 1.5505485 1.5693882 1.6263509 1.6816689 1.6940971 1.7498774 1.8268184 1.8521662 1.9029147 1.9052992 1.9999538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 93.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 172.983 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.5, HORB = 0.0, DIAG = 4.1 K= 0.04000 0.12000 0.33333 126 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503658 -3.5499098 -3.5430004 -3.5425556 -3.5407860 -3.5391218 -2.9736464 -2.9733145 -2.1787089 -2.1785773 -2.1781083 -2.1780935 -2.1771951 -2.1771751 -2.1771249 -2.1771045 -2.1760517 -2.1760336 -0.4799379 -0.4101318 0.0386955 0.0852357 0.1257056 0.1371295 0.1807555 0.2155246 0.2371445 0.2859688 0.3024179 0.3341372 0.3433880 0.3483474 0.3917389 0.4134564 0.4981098 0.5372361 0.6995645 0.7440197 0.8099890 0.8499854 0.8685695 0.9103680 0.9695049 0.9980749 1.0475827 1.0833704 1.1120967 1.1915258 1.2708645 1.3399939 1.3465609 1.4246264 1.4524213 1.4952794 1.5578325 1.5890221 1.6290011 1.6418022 1.6802758 1.7291023 1.8105641 1.8306130 1.8947831 1.9478751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 609.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 153.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.080 57.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.8, HORB = 0.0, DIAG = 6.6 K= 0.04000 0.12000 0.40000 127 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503654 -3.5499096 -3.5430007 -3.5425555 -3.5407858 -3.5391219 -2.9736456 -2.9733152 -2.1787042 -2.1785831 -2.1781015 -2.1780882 -2.1771956 -2.1771590 -2.1771317 -2.1771163 -2.1760471 -2.1760259 -0.4777581 -0.4136492 0.0486385 0.0797704 0.1257629 0.1362563 0.1807261 0.2177999 0.2383249 0.2882200 0.3074729 0.3316012 0.3433678 0.3490879 0.3774731 0.4154983 0.4896985 0.5301117 0.7133284 0.7444314 0.8105163 0.8472361 0.8695393 0.9378988 0.9643159 0.9961951 1.0280956 1.0730274 1.1198232 1.2047364 1.2604437 1.3217401 1.3810794 1.4336236 1.4624789 1.5031226 1.5642521 1.5734842 1.5953108 1.6400578 1.6841144 1.7286967 1.7834985 1.8233935 1.8701253 1.9730632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 738.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 112.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 74.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 6.0 K= 0.04000 0.12000 0.46667 128 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503662 -3.5499101 -3.5430007 -3.5425552 -3.5407853 -3.5391225 -2.9736452 -2.9733156 -2.1787232 -2.1785855 -2.1781063 -2.1780931 -2.1771902 -2.1771672 -2.1771381 -2.1771100 -2.1760524 -2.1760196 -0.4764684 -0.4156624 0.0563316 0.0745515 0.1258394 0.1357889 0.1807104 0.2190209 0.2389434 0.2893475 0.3137659 0.3267300 0.3433552 0.3494265 0.3700757 0.4167962 0.4849801 0.5260746 0.7222501 0.7438866 0.8115210 0.8438189 0.8708238 0.9539990 0.9670161 0.9922370 1.0148329 1.0654364 1.1265549 1.2172661 1.2465800 1.3067570 1.4191765 1.4393293 1.4805758 1.5061717 1.5298077 1.5479734 1.5969888 1.6575397 1.6721670 1.7482793 1.7700969 1.7981392 1.8671292 1.9746687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 592.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 144.011 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.5 K= 0.04000 0.16000 0.00000 129 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5502270 -3.5496305 -3.5432839 -3.5427016 -3.5407376 -3.5391649 -2.9736365 -2.9733169 -2.1786876 -2.1785887 -2.1781107 -2.1780862 -2.1772181 -2.1771897 -2.1771450 -2.1770842 -2.1760556 -2.1760118 -0.4830623 -0.3935298 0.0119409 0.0996505 0.1195735 0.1438320 0.1852526 0.1857798 0.2276493 0.2783099 0.2947917 0.3246931 0.3380631 0.3392382 0.4129790 0.4803861 0.4877123 0.5662569 0.6846466 0.7204457 0.8047507 0.8457386 0.8674345 0.9031001 0.9413134 1.0156687 1.0762150 1.1212827 1.1249703 1.1592064 1.1798526 1.2664130 1.3811497 1.4460185 1.5055522 1.5145376 1.5222594 1.5527167 1.6669095 1.6964459 1.7003634 1.7821147 1.8213733 1.9374684 1.9536306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 654.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 129.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.5, HORB = 0.0, DIAG = 2.7 K= 0.04000 0.16000 0.06667 130 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502269 -3.5496307 -3.5432843 -3.5427014 -3.5407377 -3.5391659 -2.9736363 -2.9733171 -2.1786827 -2.1785860 -2.1781164 -2.1781006 -2.1772158 -2.1771920 -2.1771509 -2.1770979 -2.1760639 -2.1760228 -0.4826494 -0.3943129 0.0134207 0.0990522 0.1195853 0.1435357 0.1852205 0.1866351 0.2280282 0.2783783 0.2951514 0.3247666 0.3382047 0.3392371 0.4133693 0.4659835 0.4985619 0.5644529 0.6794671 0.7259875 0.8075235 0.8462934 0.8688619 0.9031057 0.9420433 1.0174123 1.0759601 1.1064142 1.1280560 1.1445009 1.2054815 1.2697017 1.3856090 1.4399266 1.5033464 1.5090801 1.5277171 1.5445024 1.6580888 1.6875197 1.7445601 1.7806130 1.8190137 1.9191835 1.9432703 1.9814847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 363.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.930 113.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 372.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.8, HORB = 0.0, DIAG = 2.9 K= 0.04000 0.16000 0.13333 131 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502264 -3.5496304 -3.5432835 -3.5427012 -3.5407369 -3.5391670 -2.9736358 -2.9733177 -2.1786730 -2.1785840 -2.1781137 -2.1780817 -2.1772131 -2.1771902 -2.1771325 -2.1770840 -2.1760748 -2.1760329 -0.4814465 -0.3965528 0.0177021 0.0972370 0.1197147 0.1427398 0.1851582 0.1889985 0.2290847 0.2785968 0.2962679 0.3249806 0.3386249 0.3392338 0.4145346 0.4471258 0.5058233 0.5599625 0.6723224 0.7353267 0.8142954 0.8485712 0.8727744 0.9029054 0.9447407 1.0227342 1.0661697 1.0872776 1.1207665 1.1427092 1.2410503 1.2777471 1.3967112 1.4262474 1.4826849 1.5076146 1.5215014 1.5573805 1.6318430 1.7231242 1.7681522 1.7921549 1.8163732 1.8837492 1.9188440 1.9339353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 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)) : 0.890 323.596 Mflops Seclr4(Backtransform (CPU)) : 0.200 28.800 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.3 K= 0.04000 0.16000 0.20000 132 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502265 -3.5496303 -3.5432836 -3.5427013 -3.5407351 -3.5391676 -2.9736349 -2.9733184 -2.1786710 -2.1785629 -2.1781083 -2.1780862 -2.1772020 -2.1771732 -2.1771346 -2.1770953 -2.1760508 -2.1760126 -0.4795690 -0.3999366 0.0243329 0.0942045 0.1201200 0.1416328 0.1850734 0.1923737 0.2305656 0.2789923 0.2982290 0.3252515 0.3391965 0.3392773 0.4163400 0.4281730 0.5044553 0.5541172 0.6716384 0.7427276 0.8198706 0.8547161 0.8786951 0.9019373 0.9500837 1.0301433 1.0411154 1.0787233 1.1097522 1.1521150 1.2740297 1.2872061 1.4010867 1.4148665 1.4634609 1.5084259 1.5165022 1.5851528 1.6162557 1.7434823 1.7522110 1.7779371 1.8423784 1.8693081 1.8893423 1.9053268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1535.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 584.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.16000 0.26667 133 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502266 -3.5496301 -3.5432836 -3.5427010 -3.5407354 -3.5391674 -2.9736340 -2.9733193 -2.1786736 -2.1785686 -2.1781058 -2.1780841 -2.1772080 -2.1771759 -2.1771244 -2.1770951 -2.1760494 -2.1760189 -0.4772281 -0.4039754 0.0326269 0.0900362 0.1208574 0.1404409 0.1849899 0.1961247 0.2321640 0.2795356 0.3011653 0.3254052 0.3392030 0.3399966 0.4095615 0.4193739 0.4963949 0.5469888 0.6794578 0.7475746 0.8204776 0.8611144 0.8894560 0.9006564 0.9562821 1.0146931 1.0396924 1.0723079 1.1006482 1.1653657 1.2788086 1.3156604 1.3746678 1.4275680 1.4599307 1.5122402 1.5269772 1.6053054 1.6146832 1.7176982 1.7248273 1.7462919 1.8379848 1.8526892 1.9039871 1.9220409 1.9909962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 113.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 250.114 Mflops Seclr4(Backtransform (CPU)) : 0.220 26.008 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.3 K= 0.04000 0.16000 0.33333 134 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502266 -3.5496302 -3.5432834 -3.5427007 -3.5407354 -3.5391676 -2.9736331 -2.9733202 -2.1786711 -2.1785585 -2.1781042 -2.1780870 -2.1772059 -2.1771617 -2.1771303 -2.1770999 -2.1760422 -2.1760132 -0.4747564 -0.4080400 0.0417584 0.0848883 0.1217955 0.1393594 0.1849193 0.1996116 0.2335837 0.2801587 0.3052090 0.3251279 0.3391916 0.3407088 0.3936155 0.4221492 0.4860586 0.5391578 0.6933023 0.7504082 0.8180482 0.8592122 0.8995628 0.9095584 0.9569472 1.0023742 1.0328710 1.0798406 1.0927392 1.1787469 1.2645692 1.3437648 1.3537135 1.4447737 1.4763258 1.5122901 1.5532752 1.5998804 1.6233849 1.6790967 1.6855101 1.7231457 1.8016267 1.8549516 1.8957325 1.9667881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 180.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.16000 0.40000 135 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502269 -3.5496302 -3.5432837 -3.5427008 -3.5407362 -3.5391677 -2.9736323 -2.9733209 -2.1786741 -2.1785699 -2.1781027 -2.1780923 -2.1771951 -2.1771515 -2.1771361 -2.1771120 -2.1760403 -2.1760200 -0.4726204 -0.4114011 0.0507756 0.0790209 0.1226780 0.1385502 0.1848692 0.2022775 0.2346121 0.2807134 0.3102535 0.3238948 0.3391718 0.3412472 0.3810532 0.4248934 0.4771028 0.5323989 0.7086812 0.7515611 0.8147754 0.8515968 0.9016575 0.9320593 0.9502107 0.9976577 1.0221332 1.0848361 1.0960687 1.1909919 1.2444787 1.3161966 1.3962182 1.4645773 1.5036543 1.5135940 1.5722496 1.5832062 1.6156441 1.6362535 1.6583888 1.7283329 1.7675786 1.8398973 1.8923340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 661.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 299.886 Mflops Seclr4(Backtransform (CPU)) : 0.050 114.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.16000 0.46667 136 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502276 -3.5496304 -3.5432843 -3.5427013 -3.5407363 -3.5391675 -2.9736319 -2.9733213 -2.1786772 -2.1785848 -2.1781144 -2.1780915 -2.1771780 -2.1771573 -2.1771345 -2.1771205 -2.1760514 -2.1760179 -0.4713560 -0.4133295 0.0580319 0.0735053 0.1232165 0.1381211 0.1848405 0.2037141 0.2351421 0.2810436 0.3155051 0.3212087 0.3391563 0.3415151 0.3739441 0.4266681 0.4719461 0.5284936 0.7197393 0.7513924 0.8121945 0.8452371 0.9036356 0.9432607 0.9549408 0.9837620 1.0219354 1.0792162 1.1081036 1.2016878 1.2272737 1.2991464 1.4399553 1.4700377 1.5187233 1.5297789 1.5450851 1.5777782 1.6066405 1.6241186 1.6431305 1.7282832 1.7611714 1.8169902 1.8971338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 349.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.300 69.348 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 5.0 K= 0.04000 0.20000 0.00000 137 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500299 -3.5493016 -3.5436184 -3.5429063 -3.5406753 -3.5392235 -2.9736198 -2.9733248 -2.1786690 -2.1785762 -2.1781254 -2.1781109 -2.1772369 -2.1771993 -2.1771673 -2.1771028 -2.1760520 -2.1760183 -0.4763773 -0.3921900 0.0200503 0.1010425 0.1106952 0.1463148 0.1672562 0.1906741 0.2240335 0.2798683 0.2914314 0.3186244 0.3307326 0.3339497 0.4206870 0.4648870 0.4735694 0.5657395 0.6977724 0.7154386 0.8046549 0.8684489 0.9064864 0.9174400 0.9536199 0.9883909 1.0480477 1.1136334 1.1247061 1.1382155 1.1597848 1.3049592 1.3529391 1.4561687 1.5016574 1.5296804 1.5450179 1.5563264 1.6932717 1.7113269 1.7297139 1.8261188 1.8320812 1.9721318 1.9903755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 185.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.100 48.644 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.9, HORB = 0.0, DIAG = 7.4 K= 0.04000 0.20000 0.06667 138 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500294 -3.5493017 -3.5436186 -3.5429062 -3.5406755 -3.5392227 -2.9736196 -2.9733249 -2.1786687 -2.1785723 -2.1781246 -2.1781137 -2.1772287 -2.1771906 -2.1771735 -2.1771013 -2.1760494 -2.1760167 -0.4759775 -0.3929123 0.0212646 0.0999435 0.1112814 0.1460273 0.1682394 0.1906400 0.2243647 0.2793345 0.2922693 0.3186532 0.3308329 0.3339445 0.4211698 0.4522524 0.4842415 0.5639668 0.6863740 0.7259879 0.8070573 0.8683931 0.9056432 0.9201457 0.9530918 0.9910034 1.0462901 1.1032939 1.1213810 1.1266531 1.1877079 1.3060179 1.3590357 1.4502831 1.4960627 1.5247302 1.5409763 1.5609862 1.6894277 1.7082323 1.7631784 1.8176563 1.8315334 1.9554543 1.9600032 1.9983128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 564.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.390 158.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.760 43.461 Mflops Seclr4(Backtransform (CPU)) : 0.120 48.642 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.6, HORB = 0.0, DIAG = 8.4 K= 0.04000 0.20000 0.13333 139 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500294 -3.5493016 -3.5436180 -3.5429059 -3.5406741 -3.5392245 -2.9736191 -2.9733254 -2.1786601 -2.1785553 -2.1781176 -2.1781055 -2.1772139 -2.1771852 -2.1771654 -2.1771032 -2.1760472 -2.1760169 -0.4748134 -0.3949822 0.0247726 0.0970129 0.1127719 0.1452640 0.1709255 0.1905543 0.2252830 0.2780714 0.2944708 0.3187187 0.3311216 0.3339297 0.4225720 0.4360084 0.4935576 0.5594794 0.6725092 0.7385364 0.8127393 0.8693092 0.9049423 0.9255263 0.9504899 0.9997196 1.0396925 1.0782649 1.1155747 1.1296347 1.2264395 1.3072065 1.3755087 1.4372762 1.4716976 1.5214142 1.5425925 1.5668111 1.6732263 1.7423392 1.7966184 1.8044687 1.8276350 1.9172169 1.9192920 1.9625124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 644.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.380 66.745 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.361 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 4.9 K= 0.04000 0.20000 0.20000 140 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500290 -3.5493015 -3.5436179 -3.5429056 -3.5406729 -3.5392254 -2.9736183 -2.9733261 -2.1786598 -2.1785573 -2.1781178 -2.1780968 -2.1772159 -2.1771768 -2.1771480 -2.1770912 -2.1760538 -2.1760247 -0.4729961 -0.3981174 0.0301944 0.0928024 0.1148382 0.1442445 0.1747037 0.1904402 0.2265698 0.2765943 0.2975648 0.3187733 0.3315574 0.3339061 0.4200843 0.4252912 0.4951158 0.5539439 0.6657871 0.7471213 0.8167071 0.8747307 0.9039363 0.9299606 0.9464397 1.0138197 1.0298148 1.0572694 1.1088572 1.1398950 1.2638186 1.3049535 1.3958985 1.4154253 1.4624755 1.5029462 1.5602981 1.5772540 1.6630554 1.7670233 1.7709577 1.7924973 1.8472415 1.8769709 1.9048956 1.9363830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 499.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.090 40.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 7.6 K= 0.04000 0.20000 0.26667 141 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500290 -3.5493012 -3.5436174 -3.5429054 -3.5406731 -3.5392251 -2.9736174 -2.9733270 -2.1786368 -2.1785452 -2.1781201 -2.1780993 -2.1772130 -2.1771637 -2.1771434 -2.1770985 -2.1760444 -2.1760109 -0.4707294 -0.4018732 0.0369812 0.0876959 0.1172343 0.1431616 0.1788720 0.1903208 0.2279506 0.2752110 0.3012809 0.3187468 0.3320663 0.3338901 0.4064050 0.4281831 0.4887046 0.5478100 0.6691897 0.7523237 0.8142646 0.8869917 0.8980812 0.9309243 0.9465864 1.0196089 1.0246098 1.0507701 1.1017871 1.1538209 1.2743934 1.3192434 1.3782462 1.4254710 1.4712880 1.5020154 1.5652642 1.5975860 1.6552786 1.7297733 1.7445194 1.7709008 1.8235847 1.8774170 1.9212547 1.9421976 1.9909285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 895.507 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 171.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 93.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 5.0, HORB = 0.0, DIAG = 4.4 K= 0.04000 0.20000 0.33333 142 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500299 -3.5493014 -3.5436174 -3.5429055 -3.5406731 -3.5392257 -2.9736166 -2.9733278 -2.1786409 -2.1785562 -2.1781205 -2.1780950 -2.1772151 -2.1771572 -2.1771445 -2.1771005 -2.1760425 -2.1760077 -0.4683350 -0.4056693 0.0445110 0.0819417 0.1196403 0.1421935 0.1827479 0.1902227 0.2291706 0.2740961 0.3053720 0.3184902 0.3325686 0.3338674 0.3949231 0.4316874 0.4782216 0.5410218 0.6815217 0.7550387 0.8057498 0.8855900 0.9038817 0.9331043 0.9489956 1.0086500 1.0215595 1.0687198 1.0960551 1.1675821 1.2527980 1.3447748 1.3596299 1.4483912 1.4910152 1.5220217 1.5673972 1.6037876 1.6506876 1.6826017 1.7151885 1.7358828 1.7826972 1.8920056 1.9128565 1.9800844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.3 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 371.419 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 225.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 271.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 2.2 K= 0.04000 0.20000 0.40000 143 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500294 -3.5493012 -3.5436175 -3.5429057 -3.5406737 -3.5392251 -2.9736159 -2.9733284 -2.1786447 -2.1785624 -2.1781170 -2.1780876 -2.1771828 -2.1771475 -2.1771285 -2.1771045 -2.1760362 -2.1760125 -0.4662640 -0.4088202 0.0521531 0.0757686 0.1216402 0.1414692 0.1857321 0.1901551 0.2300485 0.2733387 0.3094416 0.3178003 0.3329723 0.3338566 0.3865282 0.4350984 0.4681577 0.5348934 0.6986495 0.7552207 0.7939174 0.8736649 0.9209479 0.9378579 0.9490300 0.9908963 1.0280576 1.0804318 1.1008477 1.1790878 1.2274413 1.3154349 1.4040386 1.4726501 1.5109693 1.5519938 1.5712808 1.5847572 1.6344337 1.6527292 1.6763635 1.7249197 1.7515672 1.8727065 1.9223279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 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)) : 0.770 370.298 Mflops Seclr4(Backtransform (CPU)) : 0.170 33.131 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.20000 0.46667 144 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500298 -3.5493014 -3.5436180 -3.5429055 -3.5406741 -3.5392255 -2.9736155 -2.9733287 -2.1786447 -2.1785655 -2.1781179 -2.1780924 -2.1771816 -2.1771568 -2.1771370 -2.1771172 -2.1760402 -2.1760157 -0.4650368 -0.4106334 0.0588790 0.0698670 0.1227833 0.1410799 0.1873544 0.1901164 0.2304964 0.2729639 0.3127330 0.3165662 0.3331920 0.3338575 0.3820149 0.4374444 0.4619351 0.5312360 0.7138358 0.7523173 0.7845193 0.8669517 0.9338686 0.9439739 0.9467109 0.9760561 1.0354371 1.0777464 1.1148844 1.1874419 1.2085356 1.2965822 1.4497129 1.4860928 1.5088591 1.5702507 1.5747755 1.5887606 1.6049059 1.6338328 1.6518715 1.7073365 1.7547169 1.8540838 1.9283558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.100 727.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 269.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.24000 0.00000 145 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497758 -3.5489272 -3.5439975 -3.5431663 -3.5406010 -3.5392925 -2.9736003 -2.9733345 -2.1786033 -2.1785365 -2.1781197 -2.1781172 -2.1772469 -2.1771805 -2.1771617 -2.1771019 -2.1760387 -2.1760006 -0.4685385 -0.3910733 0.0293375 0.0992451 0.1012152 0.1493675 0.1517732 0.1971456 0.2196915 0.2815004 0.2869587 0.3139778 0.3229133 0.3276643 0.4296648 0.4449874 0.4630144 0.5643790 0.7100348 0.7141482 0.8064012 0.8876043 0.9202277 0.9531937 0.9548967 0.9768017 1.0193937 1.1059003 1.1152351 1.1418727 1.1435474 1.3183021 1.3343684 1.4723312 1.4746879 1.5512722 1.5607049 1.5999986 1.7178516 1.7338384 1.7650168 1.8362522 1.8698896 1.9770553 1.9787768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.4 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 509.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 135.973 Mflops Seclr4(Backtransform (CPU)) : 0.160 35.793 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.0, HORB = 0.0, DIAG = 2.8 K= 0.04000 0.24000 0.06667 146 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497758 -3.5489280 -3.5439973 -3.5431661 -3.5406008 -3.5392922 -2.9736001 -2.9733346 -2.1786152 -2.1785501 -2.1781338 -2.1781173 -2.1772388 -2.1771817 -2.1771807 -2.1770949 -2.1760432 -2.1759909 -0.4681570 -0.3917211 0.0301266 0.0964962 0.1037011 0.1489278 0.1529758 0.1971021 0.2199732 0.2797455 0.2888433 0.3139738 0.3229841 0.3276541 0.4301626 0.4363935 0.4712390 0.5627326 0.6914102 0.7303997 0.8086848 0.8849763 0.9199070 0.9549552 0.9581264 0.9764449 1.0182420 1.0952528 1.1078662 1.1397027 1.1687865 1.3215802 1.3358261 1.4676357 1.4769312 1.5316384 1.5633426 1.6063589 1.7174645 1.7397650 1.7842989 1.8233017 1.8680466 1.9514172 1.9684268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 377.195 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 105.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 3.5 K= 0.04000 0.24000 0.13333 147 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497767 -3.5489287 -3.5439974 -3.5431657 -3.5406000 -3.5392939 -2.9735997 -2.9733351 -2.1786215 -2.1785557 -2.1781419 -2.1781216 -2.1772279 -2.1771830 -2.1771696 -2.1771051 -2.1760423 -2.1760012 -0.4670466 -0.3935809 0.0324125 0.0923027 0.1072138 0.1481592 0.1558367 0.1969894 0.2207464 0.2767592 0.2922044 0.3139363 0.3231912 0.3276269 0.4231825 0.4319999 0.4820476 0.5584204 0.6726495 0.7434953 0.8135762 0.8805696 0.9202108 0.9480695 0.9647160 0.9868047 1.0147223 1.0727290 1.1139844 1.1342669 1.2065625 1.3209646 1.3482911 1.4543224 1.4728581 1.5209645 1.5517728 1.6169204 1.7170960 1.7637718 1.7895537 1.8223444 1.8586724 1.9136348 1.9440048 1.9978824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 298.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 78.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 4.6 K= 0.04000 0.24000 0.20000 148 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497767 -3.5489284 -3.5439974 -3.5431660 -3.5405992 -3.5392951 -2.9735990 -2.9733357 -2.1786206 -2.1785526 -2.1781388 -2.1781237 -2.1772289 -2.1771879 -2.1771769 -2.1771119 -2.1760551 -2.1760159 -0.4653133 -0.3964073 0.0359742 0.0873422 0.1112811 0.1472851 0.1596541 0.1968409 0.2218257 0.2737697 0.2957873 0.3138595 0.3234998 0.3275885 0.4115294 0.4345962 0.4873406 0.5530645 0.6601792 0.7515065 0.8152749 0.8796642 0.9222363 0.9315345 0.9718775 1.0071712 1.0098100 1.0586684 1.1184505 1.1328215 1.2433341 1.3125789 1.3721990 1.4223212 1.4842715 1.5031191 1.5615588 1.6216459 1.7131154 1.7506398 1.7925135 1.8235326 1.8492365 1.8900153 1.9314506 1.9756829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 534.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 121.809 Mflops Seclr4(Backtransform (CPU)) : 0.600 9.848 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 3.5 K= 0.04000 0.24000 0.26667 149 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497762 -3.5489281 -3.5439975 -3.5431660 -3.5405992 -3.5392950 -2.9735982 -2.9733365 -2.1786341 -2.1785510 -2.1781318 -2.1781081 -2.1772228 -2.1771663 -2.1771588 -2.1770973 -2.1760509 -2.1760167 -0.4631510 -0.3998086 0.0405203 0.0818053 0.1157008 0.1463869 0.1638076 0.1966983 0.2229894 0.2710535 0.2992314 0.3137233 0.3238749 0.3275457 0.4024505 0.4380063 0.4842651 0.5478291 0.6579254 0.7557640 0.8087884 0.8833658 0.9083673 0.9333025 0.9775365 1.0009512 1.0292188 1.0585035 1.1114741 1.1446744 1.2589705 1.3171595 1.3843771 1.4050115 1.4889383 1.5071907 1.5783548 1.6211155 1.7064045 1.7120778 1.7693935 1.8005565 1.8264695 1.8996295 1.9515325 1.9671245 1.9940647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 591.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 102.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 3.2 K= 0.04000 0.24000 0.33333 150 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497757 -3.5489275 -3.5439973 -3.5431660 -3.5405989 -3.5392943 -2.9735974 -2.9733372 -2.1786308 -2.1785480 -2.1781276 -2.1780981 -2.1772023 -2.1771583 -2.1771367 -2.1770988 -2.1760411 -2.1760011 -0.4608654 -0.4032635 0.0457589 0.0759033 0.1199598 0.1455797 0.1676691 0.1965815 0.2240104 0.2688004 0.3022164 0.3135228 0.3242429 0.3275307 0.3965698 0.4418243 0.4748258 0.5424021 0.6667543 0.7566767 0.7951637 0.8829177 0.8992480 0.9424262 0.9748135 0.9993922 1.0402676 1.0760464 1.1038060 1.1586101 1.2396060 1.3444332 1.3598512 1.4320932 1.4954284 1.5324090 1.5833384 1.6175399 1.6729723 1.7016878 1.7385408 1.7560449 1.7945772 1.9310795 1.9347966 1.9889765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.9 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)) : 0.360 597.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 141.164 Mflops Seclr4(Backtransform (CPU)) : 0.110 51.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 2.5 K= 0.04000 0.24000 0.40000 151 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497762 -3.5489279 -3.5439979 -3.5431661 -3.5406001 -3.5392948 -2.9735968 -2.9733378 -2.1786332 -2.1785625 -2.1781261 -2.1780950 -2.1772016 -2.1771693 -2.1771290 -2.1771073 -2.1760393 -2.1760113 -0.4588872 -0.4061458 0.0514388 0.0698152 0.1233631 0.1449686 0.1706506 0.1964995 0.2247384 0.2671776 0.3043905 0.3133025 0.3245341 0.3275407 0.3938074 0.4455208 0.4638802 0.5372580 0.6837747 0.7512223 0.7810142 0.8738601 0.9053178 0.9485300 0.9659911 1.0037737 1.0502054 1.0863025 1.1096648 1.1705161 1.2126337 1.3187561 1.3984655 1.4591730 1.5106877 1.5470290 1.5835544 1.6105739 1.6356871 1.6976896 1.7092163 1.7297060 1.7673296 1.9077407 1.9523785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.4 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 540.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 165.517 Mflops Seclr4(Backtransform (CPU)) : 0.180 31.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.5, HORB = 0.0, DIAG = 2.4 K= 0.04000 0.24000 0.46667 152 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497761 -3.5489279 -3.5439980 -3.5431664 -3.5406006 -3.5392945 -2.9735965 -2.9733381 -2.1786330 -2.1785626 -2.1781284 -2.1780966 -2.1771878 -2.1771733 -2.1771323 -2.1771224 -2.1760396 -2.1760126 -0.4577139 -0.4078103 0.0573211 0.0637407 0.1252671 0.1446406 0.1722824 0.1964573 0.2251116 0.2663307 0.3055216 0.3131563 0.3246931 0.3275598 0.3931302 0.4486349 0.4558694 0.5340456 0.7034733 0.7362859 0.7749054 0.8684978 0.9120657 0.9472380 0.9625281 1.0068076 1.0604871 1.0814377 1.1258656 1.1782926 1.1922493 1.2986105 1.4421067 1.4757067 1.5022204 1.5573302 1.5811914 1.6053591 1.6274612 1.6643587 1.7039233 1.7175227 1.7620600 1.8905073 1.9580460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 165.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 86.862 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 4.9 K= 0.04000 0.28000 0.00000 153 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494712 -3.5485164 -3.5444166 -3.5434788 -3.5405164 -3.5393726 -2.9735787 -2.9733463 -2.1786032 -2.1785501 -2.1781580 -2.1781494 -2.1772708 -2.1772065 -2.1771582 -2.1770967 -2.1760383 -2.1759941 -0.4597615 -0.3904793 0.0389780 0.0915154 0.0923531 0.1430904 0.1529736 0.2045504 0.2146972 0.2823633 0.2830528 0.3091251 0.3151354 0.3205426 0.4283481 0.4392174 0.4507230 0.5617339 0.7170286 0.7216044 0.8097465 0.9080497 0.9129994 0.9421178 0.9739126 0.9818309 1.0103116 1.0971672 1.1017962 1.1339672 1.1746407 1.2818360 1.3461681 1.4485621 1.5064714 1.5760593 1.5803102 1.6406001 1.7372806 1.7669494 1.8000183 1.8327664 1.8951442 1.9393317 1.9511329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.970 75.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 195.866 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.0, HORB = 0.0, DIAG = 4.5 K= 0.04000 0.28000 0.06667 154 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494712 -3.5485160 -3.5444168 -3.5434788 -3.5405162 -3.5393722 -2.9735785 -2.9733464 -2.1786075 -2.1785442 -2.1781535 -2.1781467 -2.1772493 -2.1771900 -2.1771767 -2.1771091 -2.1760221 -2.1759938 -0.4594052 -0.3910392 0.0390521 0.0880599 0.0961825 0.1439177 0.1528576 0.2044887 0.2149355 0.2787432 0.2865667 0.3091007 0.3151959 0.3205289 0.4217951 0.4402234 0.4578026 0.5603410 0.6973601 0.7371980 0.8120237 0.8984100 0.9146323 0.9489693 0.9673169 0.9886936 1.0100697 1.0850963 1.1047229 1.1526824 1.1723206 1.2880576 1.3422613 1.4528079 1.5035462 1.5486022 1.5877330 1.6494246 1.7431542 1.7762545 1.7990133 1.8220461 1.8930084 1.9369969 1.9457619 1.9944170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 674.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 113.254 Mflops Seclr4(Backtransform (CPU)) : 0.100 58.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.3, HORB = 0.0, DIAG = 3.1 K= 0.04000 0.28000 0.13333 155 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494709 -3.5485159 -3.5444168 -3.5434783 -3.5405159 -3.5393736 -2.9735781 -2.9733468 -2.1786077 -2.1785378 -2.1781504 -2.1781314 -2.1772349 -2.1771916 -2.1771632 -2.1771133 -2.1760310 -2.1759957 -0.4583675 -0.3926499 0.0393837 0.0837715 0.1015469 0.1460758 0.1526239 0.2043468 0.2155865 0.2748317 0.2901183 0.3089935 0.3153626 0.3204897 0.4118920 0.4421491 0.4697001 0.5565461 0.6754805 0.7487456 0.8161379 0.8851271 0.9178271 0.9360260 0.9841757 0.9906501 1.0134671 1.0724008 1.1116266 1.1656251 1.1860332 1.3046330 1.3333901 1.4542304 1.4953639 1.5296841 1.5724767 1.6671007 1.7582390 1.7702286 1.7869729 1.8352355 1.8808034 1.9164301 1.9460330 1.9768751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 505.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 262.590 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.379 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.28000 0.20000 156 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494707 -3.5485160 -3.5444166 -3.5434784 -3.5405151 -3.5393743 -2.9735775 -2.9733473 -2.1785957 -2.1785372 -2.1781436 -2.1781255 -2.1772347 -2.1772040 -2.1771687 -2.1771192 -2.1760378 -2.1760069 -0.4567479 -0.3951079 0.0402182 0.0787887 0.1081126 0.1485423 0.1527894 0.2041711 0.2164739 0.2710796 0.2931730 0.3088103 0.3156097 0.3204454 0.4040780 0.4449797 0.4788121 0.5515143 0.6579202 0.7549254 0.8152165 0.8756131 0.9123983 0.9289075 0.9802606 1.0128586 1.0231005 1.0677270 1.1225685 1.1559000 1.2196749 1.3133338 1.3393315 1.4304410 1.4983223 1.5205563 1.5682656 1.6718483 1.7338568 1.7598022 1.8008635 1.8379612 1.8641934 1.9156017 1.9444712 1.9754071 1.9953795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 402.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 233.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.28000 0.26667 157 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494709 -3.5485157 -3.5444161 -3.5434779 -3.5405147 -3.5393745 -2.9735768 -2.9733480 -2.1786021 -2.1785288 -2.1781429 -2.1781204 -2.1772198 -2.1771928 -2.1771426 -2.1771054 -2.1760313 -2.1759993 -0.4547277 -0.3980817 0.0417792 0.0733042 0.1152441 0.1495199 0.1546302 0.2040137 0.2174141 0.2676579 0.2954732 0.3085661 0.3158984 0.3204198 0.3997655 0.4485019 0.4807706 0.5468361 0.6492180 0.7568849 0.8046921 0.8706895 0.8956886 0.9401808 0.9691688 1.0298864 1.0431212 1.0728136 1.1343570 1.1460119 1.2388654 1.3133044 1.3694705 1.3986420 1.4855596 1.5422630 1.5701094 1.6580165 1.7100556 1.7454851 1.7889720 1.8091236 1.8694899 1.9210251 1.9520106 1.9655584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.010 106.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 119.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 4.5 K= 0.04000 0.28000 0.33333 158 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494704 -3.5485158 -3.5444159 -3.5434780 -3.5405146 -3.5393742 -2.9735761 -2.9733486 -2.1786070 -2.1785306 -2.1781376 -2.1781183 -2.1772080 -2.1771794 -2.1771391 -2.1771018 -2.1760329 -2.1759987 -0.4525923 -0.4011208 0.0441818 0.0676270 0.1219660 0.1493193 0.1573911 0.2038938 0.2182335 0.2647749 0.2968555 0.3083308 0.3161716 0.3204210 0.3993920 0.4521193 0.4747454 0.5428152 0.6523212 0.7528505 0.7891124 0.8669537 0.8871952 0.9430448 0.9673630 1.0415081 1.0609891 1.0909422 1.1292477 1.1529256 1.2278174 1.3346062 1.3655633 1.4081180 1.4817402 1.5590353 1.5718556 1.6350354 1.6924217 1.7270900 1.7705104 1.7799512 1.8462126 1.9370409 1.9488182 1.9745109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 203.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.670 77.692 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 4.8 K= 0.04000 0.28000 0.40000 159 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494703 -3.5485155 -3.5444164 -3.5434783 -3.5405148 -3.5393740 -2.9735756 -2.9733491 -2.1786084 -2.1785361 -2.1781385 -2.1781063 -2.1772052 -2.1771818 -2.1771229 -2.1771062 -2.1760329 -2.1759912 -0.4507431 -0.4036709 0.0474118 0.0620707 0.1272254 0.1489776 0.1596770 0.2038180 0.2188143 0.2626669 0.2974181 0.3081792 0.3163782 0.3204496 0.4023080 0.4543251 0.4655412 0.5390518 0.6663382 0.7371975 0.7794138 0.8623747 0.8874645 0.9334514 0.9760047 1.0529293 1.0746518 1.1119187 1.1192857 1.1658859 1.2036846 1.3247537 1.3819914 1.4426962 1.4875518 1.5379220 1.5901277 1.6125073 1.6714293 1.7169871 1.7606798 1.7662737 1.8136765 1.9242246 1.9539744 1.9771068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 103.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 96.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 5.2 K= 0.04000 0.28000 0.46667 160 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494703 -3.5485157 -3.5444166 -3.5434787 -3.5405166 -3.5393741 -2.9735753 -2.9733494 -2.1786102 -2.1785414 -2.1781379 -2.1780972 -2.1772255 -2.1771896 -2.1771223 -2.1771150 -2.1760382 -2.1760208 -0.4496457 -0.4051504 0.0511725 0.0571065 0.1301138 0.1487747 0.1609294 0.2037811 0.2191113 0.2615438 0.2975293 0.3081219 0.3164863 0.3204775 0.4059159 0.4519833 0.4616617 0.5365494 0.6875626 0.7132279 0.7766965 0.8594518 0.8905656 0.9253756 0.9815372 1.0606748 1.0881273 1.1060732 1.1296983 1.1753619 1.1846890 1.3044918 1.4195771 1.4542886 1.4930064 1.5349186 1.5663457 1.6074166 1.6699602 1.7070761 1.7583504 1.7656799 1.7913495 1.9134552 1.9490990 1.9756661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.5 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 832.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 576.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 172.227 Mflops Seclr4(Backtransform (CPU)) : 0.140 42.247 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.9, HORB = 0.0, DIAG = 2.4 K= 0.04000 0.32000 0.00000 161 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491181 -3.5480713 -3.5448684 -3.5438383 -3.5404232 -3.5394616 -2.9735555 -2.9733601 -2.1786061 -2.1785442 -2.1781662 -2.1781537 -2.1772738 -2.1772188 -2.1771476 -2.1771021 -2.1760338 -2.1760008 -0.4503125 -0.3907304 0.0469474 0.0790514 0.0865400 0.1405796 0.1571173 0.2091644 0.2127737 0.2781687 0.2843791 0.3027567 0.3083067 0.3128921 0.4151101 0.4348071 0.4529183 0.5573852 0.7233652 0.7323263 0.8147368 0.8994491 0.9298237 0.9366875 0.9600897 0.9637162 1.0259894 1.0842325 1.1200235 1.1345353 1.2166083 1.2481507 1.3448500 1.4274770 1.5546201 1.6005041 1.6035984 1.6741549 1.7490279 1.8066364 1.8113151 1.8362693 1.8425213 1.9072580 1.9570304 1.9846036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 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)) : 0.050 1490.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 798.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 194.901 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.04000 0.32000 0.06667 162 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491183 -3.5480715 -3.5448681 -3.5438378 -3.5404221 -3.5394611 -2.9735553 -2.9733602 -2.1786094 -2.1785474 -2.1781611 -2.1781457 -2.1772528 -2.1772013 -2.1771651 -2.1771039 -2.1760212 -2.1759982 -0.4499890 -0.3911906 0.0458882 0.0771175 0.0898855 0.1413639 0.1569898 0.2092769 0.2127941 0.2762729 0.2858846 0.3027218 0.3083495 0.3128755 0.4102094 0.4411083 0.4542067 0.5563413 0.7055641 0.7443179 0.8168186 0.8949125 0.9160955 0.9413153 0.9634055 0.9688633 1.0311307 1.0799928 1.1225715 1.1448647 1.2159189 1.2538642 1.3399710 1.4328112 1.5439965 1.5766725 1.6125370 1.6843851 1.7631505 1.7859311 1.8142847 1.8303767 1.8465437 1.9211406 1.9416684 1.9858324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 424.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 118.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 299.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.2 K= 0.04000 0.32000 0.13333 163 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491183 -3.5480720 -3.5448687 -3.5438381 -3.5404230 -3.5394627 -2.9735550 -2.9733605 -2.1786102 -2.1785464 -2.1781727 -2.1781508 -2.1772543 -2.1772120 -2.1771702 -2.1771277 -2.1760357 -2.1760085 -0.4490485 -0.3925180 0.0435224 0.0732944 0.0972244 0.1434585 0.1566504 0.2095824 0.2128409 0.2727201 0.2882077 0.3025643 0.3084474 0.3128314 0.4033563 0.4498572 0.4599151 0.5533876 0.6819158 0.7531029 0.8195335 0.8796648 0.9094169 0.9288320 0.9642256 0.9930824 1.0437416 1.0751118 1.1270127 1.1692058 1.2121978 1.2718771 1.3288080 1.4416615 1.5139699 1.5643452 1.5988872 1.7073696 1.7503602 1.7880215 1.8050735 1.8291960 1.8588677 1.9146832 1.9502973 1.9721145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 255.799 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 79.980 Mflops Seclr4(Backtransform (CPU)) : 0.110 53.416 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.7, HORB = 0.0, DIAG = 4.7 K= 0.04000 0.32000 0.20000 164 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491175 -3.5480716 -3.5448684 -3.5438376 -3.5404220 -3.5394629 -2.9735545 -2.9733610 -2.1785967 -2.1785325 -2.1781621 -2.1781339 -2.1772398 -2.1772079 -2.1771539 -2.1771181 -2.1760356 -2.1760103 -0.4475805 -0.3945528 0.0412012 0.0685277 0.1064078 0.1462481 0.1561919 0.2100355 0.2129058 0.2689190 0.2899667 0.3022618 0.3086127 0.3127962 0.3993929 0.4546774 0.4699877 0.5491437 0.6603126 0.7564244 0.8154435 0.8644595 0.8936454 0.9364785 0.9541927 1.0241027 1.0590876 1.0758788 1.1335029 1.1931936 1.2083988 1.3005465 1.3167427 1.4353503 1.4925983 1.5493601 1.5954018 1.6887896 1.7462328 1.7774344 1.8091682 1.8364378 1.8720168 1.9112814 1.9372258 1.9790618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 664.413 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 843.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 126.555 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.889 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.9, HORB = 0.0, DIAG = 2.8 K= 0.04000 0.32000 0.26667 165 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491178 -3.5480713 -3.5448681 -3.5438371 -3.5404217 -3.5394634 -2.9735539 -2.9733615 -2.1785945 -2.1785202 -2.1781602 -2.1781203 -2.1772323 -2.1772169 -2.1771372 -2.1771135 -2.1760237 -2.1760017 -0.4457507 -0.3970302 0.0397604 0.0632388 0.1160968 0.1490194 0.1557400 0.2105623 0.2129463 0.2653013 0.2908008 0.3018363 0.3088037 0.3127922 0.3994956 0.4584039 0.4770387 0.5449193 0.6453844 0.7540901 0.8017953 0.8553906 0.8804022 0.9352123 0.9591619 1.0492480 1.0781129 1.0836991 1.1421815 1.1901421 1.2216330 1.3106354 1.3365291 1.4095922 1.4793138 1.5507688 1.5879236 1.6577092 1.7373675 1.7605206 1.8140172 1.8414145 1.8733201 1.8958562 1.9443225 1.9744162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 407.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 193.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.3, HORB = 0.0, DIAG = 2.1 K= 0.04000 0.32000 0.33333 166 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491177 -3.5480710 -3.5448681 -3.5438369 -3.5404213 -3.5394634 -2.9735533 -2.9733620 -2.1785874 -2.1785203 -2.1781520 -2.1781199 -2.1772192 -2.1772065 -2.1771241 -2.1771028 -2.1760269 -2.1759883 -0.4438174 -0.3995801 0.0395283 0.0579028 0.1250979 0.1511792 0.1554252 0.2110950 0.2129285 0.2621844 0.2907609 0.3014261 0.3089840 0.3128211 0.4037841 0.4610329 0.4771457 0.5419160 0.6413127 0.7419033 0.7882784 0.8511855 0.8730487 0.9218163 0.9767652 1.0655244 1.0948033 1.1038605 1.1526175 1.1789646 1.2210382 1.3217979 1.3686461 1.3871051 1.4701620 1.5497203 1.5789578 1.6303801 1.7251677 1.7499686 1.8113879 1.8307312 1.8713746 1.8818205 1.9356075 1.9798903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 551.082 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1343.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 265.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.32000 0.40000 167 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491166 -3.5480707 -3.5448683 -3.5438376 -3.5404219 -3.5394626 -2.9735529 -2.9733625 -2.1785859 -2.1785182 -2.1781460 -2.1781098 -2.1772140 -2.1772018 -2.1771232 -2.1771062 -2.1760262 -2.1759865 -0.4421436 -0.4017341 0.0404815 0.0530223 0.1322243 0.1525129 0.1551889 0.2115699 0.2128305 0.2598667 0.2902425 0.3011516 0.3091222 0.3128553 0.4113793 0.4590815 0.4741745 0.5397490 0.6496048 0.7190573 0.7823701 0.8488587 0.8709412 0.9095204 0.9906715 1.0812720 1.1052034 1.1261504 1.1631407 1.1682073 1.2064358 1.3299377 1.3650767 1.4196218 1.4642173 1.5321193 1.5712616 1.6094349 1.7133743 1.7499853 1.8113802 1.8224847 1.8662810 1.8709290 1.9076286 1.9694381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 391.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 111.157 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.8, HORB = 0.0, DIAG = 3.2 K= 0.04000 0.32000 0.46667 168 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491169 -3.5480710 -3.5448688 -3.5438380 -3.5404235 -3.5394630 -2.9735526 -2.9733627 -2.1786032 -2.1785150 -2.1781540 -2.1781093 -2.1772447 -2.1772056 -2.1771254 -2.1771152 -2.1760384 -2.1760217 -0.4411499 -0.4029899 0.0420459 0.0494336 0.1362591 0.1533062 0.1547923 0.2119116 0.2126831 0.2586264 0.2897870 0.3010269 0.3091930 0.3128775 0.4191797 0.4521621 0.4738576 0.5382621 0.6675909 0.6930286 0.7806811 0.8475813 0.8717781 0.9015671 0.9977122 1.0956632 1.1120089 1.1375647 1.1575830 1.1686656 1.1994188 1.3133691 1.3929557 1.4281012 1.4719717 1.5291385 1.5410933 1.6017617 1.7078324 1.7558757 1.8130726 1.8261363 1.8443203 1.8713472 1.8961475 1.9469896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 550.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 112.999 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.04000 0.36000 0.00000 169 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5487226 -3.5476017 -3.5453450 -3.5442371 -3.5403212 -3.5395584 -2.9735312 -2.9733760 -2.1785968 -2.1785373 -2.1781684 -2.1781392 -2.1772332 -2.1772158 -2.1771378 -2.1771005 -2.1760027 -2.1759971 -0.4405086 -0.3921395 0.0496390 0.0659209 0.0877239 0.1402168 0.1617671 0.2032240 0.2216843 0.2745009 0.2853582 0.2951076 0.3025206 0.3051213 0.4052695 0.4222820 0.4651886 0.5510105 0.7318329 0.7417762 0.8216426 0.8870925 0.9317751 0.9367711 0.9497254 0.9520853 1.0195549 1.0771748 1.1216003 1.1849449 1.2051066 1.2719826 1.3387912 1.4155318 1.6033570 1.6194364 1.6373373 1.7005816 1.7468305 1.7554358 1.7966370 1.8447741 1.8456514 1.8947609 1.9428359 1.9562964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 423.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 204.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 2.0 K= 0.04000 0.36000 0.06667 170 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487224 -3.5476017 -3.5453447 -3.5442377 -3.5403216 -3.5395589 -2.9735311 -2.9733761 -2.1785838 -2.1785375 -2.1781620 -2.1781379 -2.1772490 -2.1772145 -2.1771502 -2.1771045 -2.1760191 -2.1759947 -0.4402285 -0.3924911 0.0475966 0.0648708 0.0909711 0.1410417 0.1616596 0.2033365 0.2216530 0.2734215 0.2856984 0.2950814 0.3025236 0.3051084 0.4019177 0.4284258 0.4659947 0.5503529 0.7158441 0.7504140 0.8228177 0.8840067 0.9118054 0.9347252 0.9481017 0.9729654 1.0286574 1.0760381 1.1271057 1.1858140 1.2133021 1.2707500 1.3350829 1.4199923 1.5725824 1.6212992 1.6366880 1.7095999 1.7522723 1.7657996 1.7712947 1.8313197 1.8650031 1.9076656 1.9283806 1.9830446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 514.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 192.981 Mflops Seclr4(Backtransform (CPU)) : 0.280 20.916 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.6, HORB = 0.0, DIAG = 2.3 K= 0.04000 0.36000 0.13333 171 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487230 -3.5476012 -3.5453452 -3.5442379 -3.5403208 -3.5395584 -2.9735308 -2.9733763 -2.1785847 -2.1785357 -2.1781706 -2.1781373 -2.1772466 -2.1772162 -2.1771459 -2.1771260 -2.1760214 -2.1759958 -0.4394139 -0.3935086 0.0431928 0.0618648 0.0989848 0.1432391 0.1613652 0.2036494 0.2215679 0.2707734 0.2862546 0.2949052 0.3025373 0.3050836 0.3981722 0.4401357 0.4684809 0.5484219 0.6916847 0.7556461 0.8228709 0.8689271 0.8937220 0.9346731 0.9408298 1.0052761 1.0484202 1.0749916 1.1399998 1.1905684 1.2346722 1.2673384 1.3266333 1.4291886 1.5312267 1.5962932 1.6335476 1.7173248 1.7409104 1.7623586 1.7922026 1.8088412 1.8783616 1.9244848 1.9481436 1.9942642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 461.344 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 187.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.300 55.709 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.831 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.3, HORB = 0.0, DIAG = 6.8 K= 0.04000 0.36000 0.20000 172 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487228 -3.5476014 -3.5453452 -3.5442379 -3.5403215 -3.5395590 -2.9735304 -2.9733767 -2.1785840 -2.1785346 -2.1781681 -2.1781375 -2.1772443 -2.1772188 -2.1771495 -2.1771196 -2.1760232 -2.1759982 -0.4381443 -0.3950769 0.0387220 0.0574716 0.1091587 0.1461587 0.1609386 0.2041147 0.2214379 0.2674507 0.2863997 0.2944064 0.3025712 0.3050763 0.3979068 0.4520022 0.4729039 0.5454323 0.6672948 0.7548282 0.8153271 0.8510308 0.8787385 0.9275289 0.9500673 1.0372749 1.0706669 1.0783415 1.1535198 1.2011526 1.2576435 1.2691997 1.3179222 1.4329106 1.4960822 1.5679294 1.6201695 1.6846502 1.7478147 1.7671315 1.7864208 1.8262076 1.8940671 1.9360241 1.9453466 1.9975334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 529.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.750 62.469 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 5.2 K= 0.04000 0.36000 0.26667 173 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487230 -3.5476017 -3.5453452 -3.5442375 -3.5403213 -3.5395599 -2.9735300 -2.9733771 -2.1785839 -2.1785297 -2.1781717 -2.1781482 -2.1772517 -2.1772299 -2.1771385 -2.1771119 -2.1760223 -2.1759955 -0.4365639 -0.3970000 0.0352828 0.0524285 0.1197819 0.1490574 0.1604453 0.2046486 0.2212776 0.2640504 0.2859196 0.2936583 0.3026317 0.3051016 0.4018373 0.4606467 0.4789782 0.5420815 0.6471802 0.7457622 0.8008248 0.8418465 0.8674788 0.9128330 0.9709257 1.0592986 1.0903947 1.0964145 1.1632807 1.2146222 1.2531997 1.2972686 1.3182471 1.4197826 1.4722574 1.5546178 1.5891107 1.6554575 1.7470735 1.7600149 1.7999740 1.8392598 1.8913774 1.9138683 1.9577728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 278.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 81.969 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.859 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 4.5 K= 0.04000 0.36000 0.33333 174 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487220 -3.5476017 -3.5453457 -3.5442376 -3.5403212 -3.5395600 -2.9735295 -2.9733775 -2.1785868 -2.1785220 -2.1781728 -2.1781348 -2.1772550 -2.1772290 -2.1771269 -2.1771117 -2.1760259 -2.1759895 -0.4348969 -0.3989956 0.0332575 0.0474128 0.1296495 0.1513099 0.1599157 0.2051612 0.2211121 0.2610105 0.2848790 0.2929761 0.3027077 0.3051346 0.4097268 0.4643589 0.4837989 0.5397130 0.6358129 0.7257805 0.7908147 0.8379376 0.8603990 0.8986398 0.9908621 1.0721545 1.1058716 1.1276543 1.1689966 1.2208794 1.2462336 1.3090358 1.3485601 1.3950620 1.4566122 1.5461661 1.5641907 1.6213913 1.7455934 1.7692673 1.8036491 1.8341098 1.8699797 1.9072250 1.9707809 1.9916472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 468.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 113.436 Mflops Seclr4(Backtransform (CPU)) : 0.300 19.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.04000 0.36000 0.40000 175 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487219 -3.5476009 -3.5453457 -3.5442375 -3.5403217 -3.5395598 -2.9735292 -2.9733778 -2.1785809 -2.1785061 -2.1781655 -2.1781228 -2.1772504 -2.1772280 -2.1771230 -2.1771134 -2.1760287 -2.1760027 -0.4334547 -0.4006944 0.0326312 0.0430588 0.1377004 0.1525315 0.1593307 0.2055665 0.2209749 0.2587146 0.2836931 0.2925462 0.3027736 0.3051689 0.4206251 0.4619309 0.4855599 0.5388825 0.6365565 0.6996792 0.7868047 0.8361318 0.8571616 0.8867754 1.0051126 1.0851974 1.1190008 1.1561793 1.1696365 1.2187629 1.2381450 1.3248517 1.3590285 1.3976225 1.4421824 1.5295815 1.5485516 1.5991405 1.7375648 1.7802240 1.8010476 1.8312650 1.8732672 1.8925241 1.9399156 1.9677026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 330.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 532.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 94.139 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 3.8 K= 0.04000 0.36000 0.46667 176 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5487210 -3.5476006 -3.5453459 -3.5442378 -3.5403230 -3.5395593 -2.9735290 -2.9733780 -2.1785699 -2.1785093 -2.1781515 -2.1781202 -2.1772524 -2.1772124 -2.1771264 -2.1771110 -2.1760220 -2.1760206 -0.4325988 -0.4016899 0.0329159 0.0402050 0.1426521 0.1527403 0.1588270 0.2057840 0.2208958 0.2574712 0.2829205 0.2923503 0.3028143 0.3051863 0.4318204 0.4543608 0.4862163 0.5386251 0.6483551 0.6747594 0.7855202 0.8354102 0.8566746 0.8794190 1.0119509 1.0958024 1.1292477 1.1636016 1.1726396 1.2182398 1.2338014 1.3237463 1.3671137 1.4038937 1.4466450 1.5120163 1.5337828 1.5925934 1.7295619 1.7838544 1.8007736 1.8423168 1.8752389 1.8891387 1.9120633 1.9433272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.2 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)) : 0.770 279.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.290 66.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.3, HORB = 0.0, DIAG = 5.1 K= 0.04000 0.40000 0.00000 177 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5482913 -3.5471132 -3.5458387 -3.5446716 -3.5402150 -3.5396613 -2.9735065 -2.9733939 -2.1785727 -2.1785264 -2.1781635 -2.1781304 -2.1772251 -2.1772243 -2.1771154 -2.1771038 -2.1759970 -2.1759938 -0.4307148 -0.3949641 0.0470664 0.0547818 0.0960987 0.1390125 0.1668822 0.1970128 0.2311033 0.2710718 0.2858510 0.2875843 0.2974938 0.2978239 0.3987460 0.4114591 0.4785904 0.5424843 0.7408253 0.7493289 0.8308990 0.8787771 0.9171430 0.9195485 0.9419958 0.9677099 1.0137027 1.0744494 1.1181978 1.1718032 1.2528016 1.3093603 1.3327557 1.4228467 1.6267995 1.6367459 1.6787738 1.6801390 1.7235918 1.7312350 1.7828359 1.8218667 1.8429873 1.9177756 1.9200960 1.9608003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 452.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 108.405 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.04000 0.40000 0.06667 178 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482911 -3.5471135 -3.5458390 -3.5446714 -3.5402147 -3.5396620 -2.9735065 -2.9733939 -2.1785663 -2.1785350 -2.1781618 -2.1781383 -2.1772256 -2.1772192 -2.1771412 -2.1770998 -2.1760042 -2.1759935 -0.4304897 -0.3952031 0.0448639 0.0539892 0.0989685 0.1399793 0.1667970 0.1970891 0.2310708 0.2705197 0.2850469 0.2878832 0.2974372 0.2978457 0.3969778 0.4167745 0.4792950 0.5421903 0.7272394 0.7545316 0.8297504 0.8755538 0.8970464 0.9264962 0.9388496 0.9837087 1.0239891 1.0754058 1.1207632 1.1786654 1.2544807 1.3088147 1.3322441 1.4244409 1.5932061 1.6434571 1.6608796 1.6923645 1.7130913 1.7503523 1.7650687 1.8212427 1.8639503 1.9082071 1.9468326 1.9734354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 367.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 106.449 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.1, HORB = 0.0, DIAG = 3.4 K= 0.04000 0.40000 0.13333 179 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482911 -3.5471133 -3.5458391 -3.5446723 -3.5402142 -3.5396615 -2.9735063 -2.9733941 -2.1785687 -2.1785338 -2.1781705 -2.1781398 -2.1772495 -2.1772224 -2.1771421 -2.1771268 -2.1760197 -2.1759945 -0.4298360 -0.3958967 0.0400192 0.0513040 0.1063195 0.1425685 0.1665676 0.1972986 0.2309773 0.2689186 0.2837164 0.2877579 0.2973089 0.2979005 0.3963197 0.4277494 0.4813892 0.5412925 0.7039661 0.7554336 0.8256053 0.8568753 0.8820313 0.9198402 0.9448706 1.0144765 1.0463303 1.0787233 1.1286557 1.1971243 1.2599087 1.3076998 1.3301970 1.4283580 1.5497866 1.6145478 1.6472144 1.6791839 1.7187302 1.7308387 1.7898798 1.8141161 1.9034176 1.9312040 1.9626582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 237.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 104.999 Mflops Seclr4(Backtransform (CPU)) : 0.070 82.901 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 3.9 K= 0.04000 0.40000 0.20000 180 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482911 -3.5471136 -3.5458396 -3.5446723 -3.5402153 -3.5396622 -2.9735060 -2.9733944 -2.1785710 -2.1785306 -2.1781740 -2.1781393 -2.1772601 -2.1772297 -2.1771463 -2.1771346 -2.1760221 -2.1760086 -0.4288197 -0.3969727 0.0348099 0.0470859 0.1159203 0.1460342 0.1662311 0.1976105 0.2308420 0.2665127 0.2824580 0.2867638 0.2971786 0.2979464 0.3994390 0.4405517 0.4848190 0.5397799 0.6781494 0.7487994 0.8151832 0.8390485 0.8692790 0.9066170 0.9637601 1.0439932 1.0701736 1.0889878 1.1409079 1.2222643 1.2699840 1.3068530 1.3263828 1.4310755 1.5092356 1.5806631 1.6148395 1.6694120 1.6901060 1.7378402 1.7890532 1.8551322 1.9305995 1.9573117 1.9669911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 270.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 103.238 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.5, HORB = 0.0, DIAG = 3.8 K= 0.04000 0.40000 0.26667 181 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482909 -3.5471134 -3.5458398 -3.5446722 -3.5402153 -3.5396625 -2.9735056 -2.9733947 -2.1785706 -2.1785169 -2.1781722 -2.1781311 -2.1772666 -2.1772315 -2.1771346 -2.1771201 -2.1760277 -2.1759926 -0.4275577 -0.3983030 0.0304153 0.0421997 0.1260472 0.1495277 0.1658398 0.1979709 0.2306899 0.2637377 0.2812049 0.2852891 0.2970995 0.2979828 0.4065306 0.4526581 0.4893851 0.5378571 0.6542395 0.7321009 0.8022734 0.8314829 0.8582439 0.8919562 0.9863430 1.0613890 1.0915346 1.1140275 1.1549072 1.2480481 1.2830883 1.3066412 1.3246031 1.4260236 1.4743663 1.5593534 1.5737430 1.6446460 1.6766099 1.7357661 1.8069807 1.8780690 1.9240985 1.9577881 1.9774042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1242.492 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 338.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 101.084 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 3.7 K= 0.04000 0.40000 0.33333 182 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482908 -3.5471129 -3.5458402 -3.5446729 -3.5402156 -3.5396627 -2.9735053 -2.9733950 -2.1785720 -2.1785185 -2.1781777 -2.1781469 -2.1772571 -2.1772419 -2.1771288 -2.1771167 -2.1760305 -2.1759891 -0.4262307 -0.3996963 0.0273442 0.0374342 0.1354791 0.1522896 0.1654176 0.1983182 0.2305363 0.2610757 0.2797305 0.2840233 0.2970700 0.2980022 0.4170477 0.4610423 0.4941699 0.5363185 0.6365627 0.7071855 0.7950796 0.8276981 0.8505500 0.8782564 1.0062666 1.0713897 1.1101171 1.1472357 1.1666404 1.2684788 1.2914658 1.3025447 1.3399491 1.4087969 1.4467624 1.5380764 1.5523233 1.6072163 1.6802359 1.7303891 1.8301929 1.8497801 1.9278329 1.9514983 1.9810660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1070.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 158.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.670 52.853 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 7.2 K= 0.04000 0.40000 0.40000 183 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482906 -3.5471135 -3.5458402 -3.5446727 -3.5402159 -3.5396627 -2.9735050 -2.9733952 -2.1785725 -2.1785197 -2.1781809 -2.1781485 -2.1772752 -2.1772387 -2.1771289 -2.1771146 -2.1760255 -2.1760054 -0.4250860 -0.4008934 0.0257142 0.0334652 0.1432552 0.1537462 0.1649809 0.1985987 0.2304180 0.2589891 0.2782363 0.2833079 0.2970678 0.2980126 0.4299031 0.4628745 0.4972398 0.5362903 0.6293018 0.6803004 0.7920688 0.8255612 0.8464069 0.8671733 1.0194653 1.0804277 1.1272168 1.1704493 1.1787442 1.2748999 1.2939481 1.3083954 1.3595375 1.3922803 1.4247386 1.5122191 1.5442882 1.5859036 1.6852844 1.7243696 1.8091989 1.8597469 1.9241597 1.9398818 1.9798711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 258.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.490 66.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 5.4 K= 0.04000 0.40000 0.46667 184 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5482900 -3.5471130 -3.5458400 -3.5446731 -3.5402160 -3.5396624 -2.9735049 -2.9733953 -2.1785713 -2.1785113 -2.1781760 -2.1781439 -2.1772625 -2.1772320 -2.1771335 -2.1771093 -2.1760238 -2.1760084 -0.4244080 -0.4016003 0.0252480 0.0310275 0.1483724 0.1536722 0.1646484 0.1987547 0.2303534 0.2578403 0.2773012 0.2830082 0.2970782 0.2980154 0.4428149 0.4576366 0.4982065 0.5371040 0.6336114 0.6576736 0.7910042 0.8246369 0.8451210 0.8604994 1.0253984 1.0864425 1.1440273 1.1642900 1.1984683 1.2784493 1.2869272 1.3268438 1.3519118 1.3897055 1.4248425 1.4858943 1.5403766 1.5806685 1.6887629 1.7203919 1.7913942 1.8626502 1.9309124 1.9470059 1.9697138 1.9821570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 348.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 117.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.1 K= 0.04000 0.44000 0.00000 185 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5478305 -3.5466150 -3.5463430 -3.5451337 -3.5401050 -3.5397694 -2.9734820 -2.9734137 -2.1785589 -2.1785360 -2.1781656 -2.1781479 -2.1772326 -2.1772150 -2.1771147 -2.1771098 -2.1760031 -2.1759980 -0.4213276 -0.3993580 0.0434529 0.0468189 0.1074441 0.1352998 0.1724012 0.1906852 0.2408156 0.2666281 0.2821275 0.2853797 0.2921931 0.2936096 0.3954053 0.4031914 0.4924839 0.5319296 0.7486836 0.7542622 0.8428674 0.8746270 0.9012591 0.9014714 0.9428109 0.9667299 1.0254631 1.0725363 1.1150374 1.1419240 1.3216590 1.3245697 1.3333753 1.4587307 1.5719235 1.6358842 1.6729361 1.7019405 1.7111993 1.7533894 1.7855029 1.7882515 1.8358296 1.9015502 1.9192390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.8 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)) : 2.740 79.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 447.522 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.566 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.9, HORB = 0.0, DIAG = 3.5 K= 0.04000 0.44000 0.06667 186 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478306 -3.5466152 -3.5463432 -3.5451342 -3.5401048 -3.5397697 -2.9734819 -2.9734137 -2.1785622 -2.1785453 -2.1781627 -2.1781571 -2.1772324 -2.1772239 -2.1771278 -2.1771018 -2.1760065 -2.1759960 -0.4211711 -0.3994852 0.0414823 0.0459506 0.1098224 0.1365087 0.1723438 0.1907248 0.2407846 0.2664436 0.2814411 0.2850123 0.2921767 0.2935243 0.3952415 0.4073878 0.4930889 0.5319519 0.7383670 0.7558502 0.8375211 0.8677457 0.8864737 0.9091957 0.9447948 0.9795205 1.0353559 1.0759233 1.1154606 1.1484077 1.3208097 1.3275468 1.3349173 1.4577999 1.5715308 1.6147598 1.6587205 1.6916307 1.6997762 1.7518871 1.7782335 1.8215009 1.8418861 1.9131370 1.9412532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 5.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 357.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.110 71.839 Mflops Seclr4(Backtransform (CPU)) : 0.250 23.060 Mflops TIME HAMILT (CPU) = 0.1, HNS = 5.1, HORB = 0.0, DIAG = 5.0 K= 0.04000 0.44000 0.13333 187 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478298 -3.5466149 -3.5463432 -3.5451346 -3.5401044 -3.5397693 -2.9734818 -2.9734138 -2.1785572 -2.1785298 -2.1781755 -2.1781425 -2.1772491 -2.1772260 -2.1771354 -2.1771220 -2.1760270 -2.1760061 -0.4207171 -0.3998556 0.0369734 0.0430925 0.1160831 0.1397606 0.1721883 0.1908326 0.2407004 0.2658567 0.2797294 0.2838289 0.2921580 0.2932904 0.3975293 0.4168291 0.4948657 0.5319764 0.7176500 0.7514453 0.8279839 0.8452791 0.8778897 0.9023022 0.9578813 1.0066006 1.0578193 1.0854664 1.1185195 1.1662849 1.3221210 1.3318457 1.3393998 1.4551369 1.5634139 1.5826724 1.6236103 1.6529815 1.6914712 1.7200776 1.8103134 1.8412420 1.8932452 1.9401858 1.9813227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 454.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.820 61.562 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 5.4 K= 0.04000 0.44000 0.20000 188 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478299 -3.5466148 -3.5463428 -3.5451349 -3.5401049 -3.5397694 -2.9734816 -2.9734140 -2.1785609 -2.1785214 -2.1781770 -2.1781471 -2.1772660 -2.1772298 -2.1771354 -2.1771295 -2.1760246 -2.1760055 -0.4200139 -0.4004354 0.0317568 0.0387604 0.1244671 0.1441510 0.1719614 0.1909953 0.2405725 0.2647996 0.2776776 0.2818143 0.2921504 0.2929991 0.4036209 0.4289832 0.4976953 0.5318962 0.6919123 0.7378887 0.8160738 0.8299798 0.8657324 0.8891514 0.9800656 1.0336779 1.0793375 1.1056192 1.1258542 1.1928497 1.3249138 1.3376258 1.3445069 1.4505261 1.5276173 1.5738157 1.5855535 1.6150553 1.6745998 1.6845712 1.8345065 1.8881110 1.9407657 1.9734598 1.9881841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 146.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.400 67.772 Mflops Seclr4(Backtransform (CPU)) : 0.120 48.359 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 6.1 K= 0.04000 0.44000 0.26667 189 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478294 -3.5466148 -3.5463437 -3.5451349 -3.5401054 -3.5397701 -2.9734814 -2.9734141 -2.1785579 -2.1785215 -2.1781796 -2.1781488 -2.1772631 -2.1772367 -2.1771316 -2.1771301 -2.1760278 -2.1759952 -0.4191467 -0.4011613 0.0269833 0.0339018 0.1333922 0.1486835 0.1716955 0.1911888 0.2404258 0.2632738 0.2758657 0.2792672 0.2921573 0.2927447 0.4132342 0.4420965 0.5013498 0.5316400 0.6656880 0.7152226 0.8057744 0.8235503 0.8538298 0.8748528 1.0033580 1.0528157 1.0970779 1.1370470 1.1379540 1.2245725 1.3254262 1.3440866 1.3506191 1.4422173 1.4887188 1.5454125 1.5666432 1.5971869 1.6329751 1.6721087 1.8615744 1.9126122 1.9587955 1.9822303 1.9870629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 496.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 486.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 240.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.04000 0.44000 0.33333 190 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478293 -3.5466150 -3.5463437 -3.5451351 -3.5401055 -3.5397704 -2.9734812 -2.9734143 -2.1785598 -2.1785208 -2.1781784 -2.1781495 -2.1772655 -2.1772441 -2.1771260 -2.1771129 -2.1760270 -2.1759898 -0.4182406 -0.4019328 0.0232953 0.0293349 0.1416602 0.1524810 0.1714228 0.1913877 0.2402877 0.2615145 0.2745401 0.2767074 0.2921790 0.2925619 0.4255275 0.4537796 0.5052990 0.5314353 0.6432219 0.6881536 0.8003928 0.8198390 0.8447402 0.8618929 1.0221891 1.0640261 1.1160649 1.1532528 1.1712130 1.2569968 1.3222504 1.3433066 1.3643257 1.4274369 1.4521698 1.5148250 1.5562392 1.5871059 1.6068731 1.6606180 1.8725979 1.8891957 1.9514682 1.9860109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 752.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 480.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 250.963 Mflops Seclr4(Backtransform (CPU)) : 0.050 113.119 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.44000 0.40000 191 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478299 -3.5466151 -3.5463435 -3.5451351 -3.5401061 -3.5397711 -2.9734810 -2.9734144 -2.1785619 -2.1785197 -2.1781821 -2.1781484 -2.1772763 -2.1772659 -2.1771279 -2.1771214 -2.1760275 -2.1760111 -0.4174639 -0.4026040 0.0209776 0.0257022 0.1483612 0.1548505 0.1711608 0.1915552 0.2401806 0.2599550 0.2736132 0.2747631 0.2922156 0.2924311 0.4390946 0.4607637 0.5083010 0.5320362 0.6288028 0.6621177 0.7979516 0.8174620 0.8392478 0.8517930 1.0335997 1.0712460 1.1359469 1.1659526 1.2014204 1.2839526 1.3202689 1.3395269 1.3782877 1.4078165 1.4218134 1.4902390 1.5507925 1.5690352 1.6109557 1.6497188 1.8346914 1.8872010 1.9480129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.480 158.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 147.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 133.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.3 K= 0.04000 0.44000 0.46667 192 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5478300 -3.5466147 -3.5463437 -3.5451358 -3.5401062 -3.5397702 -2.9734809 -2.9734145 -2.1785634 -2.1785300 -2.1781838 -2.1781654 -2.1772854 -2.1772504 -2.1771439 -2.1771137 -2.1760175 -2.1760133 -0.4170059 -0.4030047 0.0199887 0.0235907 0.1527482 0.1553551 0.1709784 0.1916528 0.2401197 0.2590398 0.2729177 0.2739313 0.2922675 0.2923399 0.4514953 0.4603239 0.5093638 0.5333596 0.6254569 0.6425636 0.7970219 0.8162639 0.8370768 0.8459215 1.0384006 1.0750928 1.1549163 1.1671497 1.2202019 1.2982395 1.3255575 1.3371267 1.3724003 1.3977862 1.4140586 1.4681605 1.5487158 1.5640229 1.6187071 1.6410487 1.8132702 1.8677484 1.9769056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 681.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 227.258 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.48000 0.00000 193 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5473468 -3.5468486 -3.5461137 -3.5456179 -3.5399931 -3.5398807 -2.9734580 -2.9734352 -2.1785453 -2.1785379 -2.1781566 -2.1781560 -2.1772444 -2.1772405 -2.1771121 -2.1771112 -2.1759989 -2.1759983 -0.4127468 -0.4053328 0.0414956 0.0424277 0.1188041 0.1284537 0.1782632 0.1843924 0.2504970 0.2595229 0.2808440 0.2829255 0.2902827 0.2911590 0.3951033 0.3977205 0.5063766 0.5197191 0.7540036 0.7559312 0.8572327 0.8703130 0.8881583 0.8903386 0.9483261 0.9571872 1.0469918 1.0649914 1.1142089 1.1212851 1.3259862 1.3263794 1.4040121 1.4754463 1.5326884 1.5862185 1.6893617 1.7048332 1.7243972 1.7547609 1.7754039 1.7914882 1.8442609 1.8735007 1.9447542 1.9844336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 228.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 254.210 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.2 K= 0.04000 0.48000 0.06667 194 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473467 -3.5468484 -3.5461139 -3.5456179 -3.5399933 -3.5398808 -2.9734580 -2.9734352 -2.1785474 -2.1785330 -2.1781606 -2.1781571 -2.1772420 -2.1772300 -2.1771264 -2.1771212 -2.1759989 -2.1759985 -0.4126722 -0.4053537 0.0399074 0.0412552 0.1207337 0.1299903 0.1782357 0.1843950 0.2504667 0.2594733 0.2802882 0.2824051 0.2901246 0.2909822 0.3965060 0.4005926 0.5068440 0.5199936 0.7476288 0.7536492 0.8464746 0.8570249 0.8868704 0.8953609 0.9544595 0.9668935 1.0555255 1.0711853 1.1149427 1.1254084 1.3262180 1.3300729 1.4048400 1.4755250 1.5315282 1.5824890 1.6556283 1.6738050 1.7218391 1.7433428 1.7952320 1.8172952 1.8549857 1.8926086 1.9567683 1.9927359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 839.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 197.884 Mflops Seclr4(Backtransform (CPU)) : 0.530 10.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.04000 0.48000 0.13333 195 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473460 -3.5468481 -3.5461133 -3.5456178 -3.5399923 -3.5398797 -2.9734580 -2.9734352 -2.1785443 -2.1785296 -2.1781689 -2.1781554 -2.1772267 -2.1772245 -2.1771255 -2.1771204 -2.1760144 -2.1760049 -0.4124578 -0.4054167 0.0359741 0.0379233 0.1258869 0.1341183 0.1781617 0.1844084 0.2503866 0.2593335 0.2786735 0.2808732 0.2898054 0.2905628 0.4015006 0.4079948 0.5081988 0.5207733 0.7313068 0.7431522 0.8311069 0.8364994 0.8805796 0.8889797 0.9733450 0.9903335 1.0748213 1.0864708 1.1195998 1.1384943 1.3299292 1.3369049 1.4074273 1.4755380 1.5286675 1.5705083 1.6078672 1.6255484 1.6906987 1.7064081 1.8410331 1.8686741 1.8835230 1.9262405 1.9869023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 820.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 158.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.04000 0.48000 0.20000 196 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473464 -3.5468481 -3.5461133 -3.5456176 -3.5399931 -3.5398802 -2.9734579 -2.9734352 -2.1785413 -2.1785247 -2.1781731 -2.1781538 -2.1772426 -2.1772273 -2.1771363 -2.1771340 -2.1760264 -2.1760073 -0.4121309 -0.4055222 0.0310203 0.0333037 0.1328740 0.1397249 0.1780527 0.1844306 0.2502574 0.2590921 0.2762573 0.2785011 0.2895266 0.2901133 0.4101189 0.4186694 0.5103016 0.5219141 0.7074592 0.7233993 0.8187904 0.8234155 0.8681109 0.8760997 0.9979914 1.0164796 1.0921512 1.1053493 1.1348373 1.1622131 1.3355594 1.3444736 1.4121111 1.4747983 1.5251107 1.5466282 1.5627046 1.5856826 1.6551124 1.6642051 1.8823469 1.9160880 1.9268093 1.9628650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1075.555 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 525.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.090 49.451 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.905 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 6.7 K= 0.04000 0.48000 0.26667 197 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473464 -3.5468482 -3.5461142 -3.5456180 -3.5399933 -3.5398811 -2.9734578 -2.9734353 -2.1785499 -2.1785255 -2.1781851 -2.1781562 -2.1772698 -2.1772412 -2.1771422 -2.1771319 -2.1760155 -2.1760069 -0.4117346 -0.4056636 0.0261323 0.0284163 0.1403107 0.1456293 0.1779292 0.1844632 0.2501096 0.2587544 0.2735413 0.2756830 0.2893460 0.2897690 0.4216431 0.4314335 0.5129254 0.5232318 0.6804696 0.6974272 0.8107701 0.8167916 0.8551726 0.8623604 1.0210088 1.0381067 1.1075638 1.1213127 1.1643107 1.1937604 1.3397362 1.3495226 1.4193452 1.4717760 1.5051633 1.5201566 1.5301631 1.5627116 1.6195485 1.6293058 1.9136851 1.9346278 1.9673277 1.9769786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 6.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1267.217 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 265.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.180 72.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 6.3, HORB = 0.0, DIAG = 5.1 K= 0.04000 0.48000 0.33333 198 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473460 -3.5468492 -3.5461140 -3.5456184 -3.5399942 -3.5398814 -2.9734577 -2.9734353 -2.1785503 -2.1785369 -2.1781837 -2.1781808 -2.1772765 -2.1772620 -2.1771268 -2.1771208 -2.1760220 -2.1760167 -0.4113286 -0.4058246 0.0220479 0.0240579 0.1470760 0.1508269 0.1778166 0.1845092 0.2499584 0.2583342 0.2710571 0.2729498 0.2892467 0.2895461 0.4348719 0.4445834 0.5157188 0.5245866 0.6548533 0.6702587 0.8064561 0.8129947 0.8444902 0.8503797 1.0378127 1.0521772 1.1258529 1.1387610 1.1982396 1.2273679 1.3393476 1.3494805 1.4288296 1.4573420 1.4698142 1.4908077 1.5323329 1.5507491 1.5874170 1.6054979 1.8977245 1.9134206 1.9666377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1520.661 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 288.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 83.553 Mflops Seclr4(Backtransform (CPU)) : 0.040 142.329 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 4.5 K= 0.04000 0.48000 0.40000 199 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473468 -3.5468485 -3.5461140 -3.5456184 -3.5399941 -3.5398817 -2.9734577 -2.9734354 -2.1785521 -2.1785413 -2.1781851 -2.1781755 -2.1772791 -2.1772749 -2.1771268 -2.1771222 -2.1760224 -2.1760172 -0.4109876 -0.4059739 0.0192052 0.0207870 0.1523182 0.1545404 0.1777276 0.1845613 0.2498376 0.2579086 0.2692307 0.2707828 0.2892005 0.2894115 0.4478614 0.4554564 0.5180607 0.5260206 0.6348798 0.6464787 0.8042626 0.8107422 0.8372372 0.8415288 1.0471806 1.0598667 1.1460186 1.1567203 1.2278713 1.2561483 1.3370910 1.3463298 1.4252594 1.4360928 1.4395782 1.4842189 1.5317181 1.5509429 1.5685630 1.5887526 1.8587127 1.8784366 1.9961940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 613 2 allocate phsc 0.0 MB dimensions 613 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 548.444 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 232.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 337.504 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.827 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.1 K= 0.04000 0.48000 0.46667 200 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5473467 -3.5468487 -3.5461141 -3.5456183 -3.5399941 -3.5398813 -2.9734576 -2.9734354 -2.1785521 -2.1785444 -2.1781887 -2.1781789 -2.1772948 -2.1772745 -2.1771339 -2.1771288 -2.1760216 -2.1760143 -0.4107896 -0.4060669 0.0177927 0.0190054 0.1554194 0.1562283 0.1776715 0.1845967 0.2497681 0.2576208 0.2682902 0.2695831 0.2891829 0.2893499 0.4575520 0.4605797 0.5192239 0.5273383 0.6247461 0.6309706 0.8033374 0.8096358 0.8337631 0.8367050 1.0509907 1.0632056 1.1624168 1.1669977 1.2445385 1.2716954 1.3406531 1.3465224 1.4004216 1.4099941 1.4464238 1.4817130 1.5281179 1.5561711 1.5650583 1.5781384 1.8358364 1.8551293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 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)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 681.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 218.714 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.713 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.08000 0.00000 201 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5505044 -3.5498952 -3.5430124 -3.5424169 -3.5408017 -3.5391026 -2.9736541 -2.9733092 -2.1787292 -2.1786358 -2.1781312 -2.1780505 -2.1771930 -2.1771638 -2.1771028 -2.1770658 -2.1760722 -2.1760265 -0.4899674 -0.3951880 0.0035090 0.0967421 0.1292845 0.1416460 0.1794849 0.2097644 0.2312819 0.2765310 0.2968727 0.3363980 0.3446972 0.3449932 0.4033549 0.4840620 0.5347191 0.5462228 0.6730002 0.7389919 0.7901872 0.8066384 0.8477100 0.8697212 0.9319677 1.0478596 1.0957544 1.1419812 1.1530523 1.1806815 1.2068883 1.2319361 1.3782385 1.4023380 1.4904869 1.5004911 1.5250031 1.6252250 1.6358656 1.6489539 1.6742190 1.7376039 1.8033010 1.8683639 1.8948071 1.9982440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 494.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.710 59.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 115.458 Mflops Seclr4(Backtransform (CPU)) : 0.090 65.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.9, HORB = 0.0, DIAG = 6.5 K= 0.08000 0.08000 0.06667 202 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505047 -3.5498958 -3.5430127 -3.5424168 -3.5408019 -3.5391043 -2.9736539 -2.9733094 -2.1787216 -2.1786087 -2.1781225 -2.1780592 -2.1771952 -2.1771946 -2.1771358 -2.1770633 -2.1760725 -2.1760414 -0.4895425 -0.3960321 0.0052099 0.0963288 0.1291432 0.1412659 0.1794729 0.2104365 0.2317020 0.2770746 0.2969128 0.3366502 0.3446831 0.3451926 0.4035575 0.4752812 0.5394592 0.5432844 0.6725809 0.7401114 0.7925266 0.8092416 0.8496183 0.8688617 0.9333134 1.0483203 1.0984189 1.1223557 1.1507130 1.1980022 1.2066963 1.2330062 1.3787496 1.4045395 1.4862154 1.5037201 1.5341744 1.5841413 1.6195409 1.6802193 1.6897451 1.7537293 1.8036176 1.8536705 1.8910210 1.9699283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 473.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 169.558 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.859 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.3 K= 0.08000 0.08000 0.13333 203 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505058 -3.5498951 -3.5430120 -3.5424164 -3.5408020 -3.5391075 -2.9736533 -2.9733100 -2.1787228 -2.1785869 -2.1781232 -2.1780540 -2.1772066 -2.1771937 -2.1771162 -2.1770842 -2.1760870 -2.1760412 -0.4883050 -0.3984415 0.0101359 0.0950570 0.1287783 0.1402597 0.1794479 0.2123092 0.2328533 0.2787657 0.2970380 0.3373581 0.3446823 0.3457419 0.4041657 0.4561576 0.5353063 0.5460152 0.6735899 0.7425851 0.7958847 0.8198714 0.8540574 0.8665389 0.9379248 1.0501921 1.0898897 1.1049860 1.1430436 1.2028228 1.2244630 1.2410521 1.3834905 1.4058036 1.4798211 1.4992996 1.5549872 1.5610803 1.5838633 1.6964723 1.7152218 1.7758009 1.8186383 1.8344969 1.8740220 1.9245052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1218.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 243.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 91.072 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 4.2 K= 0.08000 0.08000 0.20000 204 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505050 -3.5498947 -3.5430122 -3.5424166 -3.5407997 -3.5391076 -2.9736524 -2.9733108 -2.1787264 -2.1785990 -2.1781201 -2.1780483 -2.1772034 -2.1771957 -2.1771049 -2.1770942 -2.1760839 -2.1760230 -0.4863738 -0.4020713 0.0177770 0.0928492 0.1283385 0.1388528 0.1794168 0.2150071 0.2344380 0.2817853 0.2972489 0.3383032 0.3446659 0.3465830 0.4051970 0.4339358 0.5241727 0.5472590 0.6796241 0.7450344 0.7973380 0.8391874 0.8583924 0.8637247 0.9466492 1.0515063 1.0595472 1.1109062 1.1275638 1.1989528 1.2525725 1.2561079 1.3939884 1.3985562 1.4709164 1.4765763 1.5540895 1.5771254 1.5879751 1.6954500 1.7042738 1.7666634 1.8387427 1.8560967 1.8627615 1.8895014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 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 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 512.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 153.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.08000 0.08000 0.26667 205 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505052 -3.5498946 -3.5430125 -3.5424167 -3.5407998 -3.5391081 -2.9736513 -2.9733118 -2.1787279 -2.1785943 -2.1781247 -2.1780638 -2.1771971 -2.1771732 -2.1771131 -2.1771104 -2.1760561 -2.1760153 -0.4839670 -0.4063876 0.0273452 0.0895997 0.1279616 0.1373348 0.1793810 0.2180242 0.2360872 0.2863188 0.2974880 0.3389787 0.3446616 0.3476049 0.4066173 0.4118755 0.5119872 0.5429616 0.6910632 0.7467458 0.7978310 0.8551580 0.8610605 0.8702379 0.9587793 1.0245999 1.0603429 1.1033786 1.1150712 1.2011425 1.2719103 1.2848968 1.3782711 1.4094749 1.4423226 1.4766832 1.5449981 1.6085465 1.6187267 1.6639314 1.6846975 1.7409124 1.8081665 1.8597644 1.9035760 1.9082965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 610.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 87.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.5, HORB = 0.0, DIAG = 3.9 K= 0.08000 0.08000 0.33333 206 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505055 -3.5498948 -3.5430126 -3.5424195 -3.5408011 -3.5391084 -2.9736503 -2.9733128 -2.1787299 -2.1785957 -2.1781389 -2.1780936 -2.1772074 -2.1771764 -2.1771292 -2.1771194 -2.1760615 -2.1760410 -0.4814278 -0.4107143 0.0378455 0.0852445 0.1277358 0.1359677 0.1793393 0.2208426 0.2374922 0.2925437 0.2977222 0.3383379 0.3446565 0.3486494 0.3924582 0.4083094 0.5006354 0.5361536 0.7052060 0.7474730 0.7979831 0.8536254 0.8623354 0.8986661 0.9709798 0.9986680 1.0635616 1.0731277 1.1194862 1.2096220 1.2804698 1.3218446 1.3534866 1.4227193 1.4276801 1.4782282 1.5522410 1.6119876 1.6216677 1.6515020 1.6770231 1.7198108 1.7907138 1.8372731 1.9247018 1.9351522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 812.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 317.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.08000 0.40000 207 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505051 -3.5498943 -3.5430127 -3.5424188 -3.5408001 -3.5391085 -2.9736496 -2.9733135 -2.1787236 -2.1785752 -2.1781133 -2.1780877 -2.1771832 -2.1771595 -2.1771314 -2.1771078 -2.1760542 -2.1760213 -0.4792353 -0.4142777 0.0480699 0.0799148 0.1276526 0.1349505 0.1793216 0.2230130 0.2384766 0.2979176 0.3003296 0.3347269 0.3446527 0.3495318 0.3785284 0.4099623 0.4917778 0.5299084 0.7185458 0.7470664 0.7980116 0.8511677 0.8630812 0.9313889 0.9698192 0.9908189 1.0397416 1.0629766 1.1262676 1.2227543 1.2758420 1.3271886 1.3631673 1.4324956 1.4347174 1.4801829 1.5686914 1.5699548 1.5792556 1.6762621 1.6876326 1.7258583 1.7793520 1.8294080 1.8949819 1.9258221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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)) : 0.310 707.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 235.759 Mflops Seclr4(Backtransform (CPU)) : 0.090 64.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.08000 0.08000 0.46667 208 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505052 -3.5498943 -3.5430127 -3.5424189 -3.5408001 -3.5391086 -2.9736491 -2.9733139 -2.1787247 -2.1785758 -2.1781112 -2.1780905 -2.1771844 -2.1771575 -2.1771347 -2.1771108 -2.1760556 -2.1760226 -0.4779386 -0.4163159 0.0559205 0.0747791 0.1276414 0.1344112 0.1793120 0.2241866 0.2389729 0.2980217 0.3080319 0.3285460 0.3446510 0.3500286 0.3719684 0.4110286 0.4868668 0.5262797 0.7273942 0.7458120 0.7980070 0.8497652 0.8636070 0.9599593 0.9644167 0.9963728 1.0063210 1.0606809 1.1322656 1.2377371 1.2626581 1.3128820 1.3892169 1.4473404 1.4514325 1.4833157 1.5273339 1.5380878 1.5955839 1.6560662 1.7158393 1.7488590 1.7681578 1.8389370 1.8650218 1.8973691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 644.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 197.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.8, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.12000 0.00000 209 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505024 -3.5496002 -3.5433073 -3.5424261 -3.5407665 -3.5391353 -2.9736443 -2.9733132 -2.1786798 -2.1785481 -2.1780961 -2.1780776 -2.1771940 -2.1771568 -2.1771181 -2.1770615 -2.1760401 -2.1760277 -0.4860641 -0.3940673 0.0082907 0.0990419 0.1238451 0.1431602 0.1822437 0.1964317 0.2293140 0.2775094 0.2971058 0.3268669 0.3397248 0.3418537 0.4063566 0.4846199 0.5127840 0.5418019 0.6917881 0.7410116 0.7905368 0.8211107 0.8591290 0.8921873 0.9352728 1.0163847 1.0754420 1.1349012 1.1546206 1.1659162 1.2163644 1.2470840 1.3764354 1.4035771 1.4919403 1.5054052 1.5406430 1.6045649 1.6292911 1.6750655 1.6928553 1.7588771 1.8145881 1.9092951 1.9188766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 272.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.220 69.620 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 5.1 K= 0.08000 0.12000 0.06667 210 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505033 -3.5496012 -3.5433075 -3.5424254 -3.5407667 -3.5391372 -2.9736441 -2.9733134 -2.1786970 -2.1785495 -2.1781070 -2.1780832 -2.1772095 -2.1771930 -2.1771447 -2.1770784 -2.1760537 -2.1760418 -0.4856452 -0.3948792 0.0098882 0.0985314 0.1238211 0.1427493 0.1822297 0.1971882 0.2296947 0.2779821 0.2971746 0.3270689 0.3398514 0.3418569 0.4066044 0.4743409 0.5176729 0.5412998 0.6892580 0.7437245 0.7950098 0.8212534 0.8597961 0.8914091 0.9373423 1.0177422 1.0752096 1.1142447 1.1542318 1.1820331 1.2166933 1.2514547 1.3755484 1.4064805 1.4925214 1.5057699 1.5409664 1.5792584 1.6329484 1.6733010 1.7176183 1.7700772 1.8136151 1.8915785 1.9113313 1.9760066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 667.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 242.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.250 55.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 6.3 K= 0.08000 0.12000 0.13333 211 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505033 -3.5496015 -3.5433072 -3.5424255 -3.5407660 -3.5391401 -2.9736435 -2.9733140 -2.1786989 -2.1785625 -2.1781095 -2.1780823 -2.1772080 -2.1771903 -2.1771433 -2.1770732 -2.1760733 -2.1760420 -0.4844257 -0.3972004 0.0145125 0.0969870 0.1238173 0.1416555 0.1821942 0.1992829 0.2307331 0.2794457 0.2974104 0.3276455 0.3402217 0.3418569 0.4073740 0.4550766 0.5179425 0.5429356 0.6855546 0.7491003 0.8077975 0.8218009 0.8608990 0.8892166 0.9432498 1.0225197 1.0656730 1.0948631 1.1454940 1.1930701 1.2304229 1.2630524 1.3765767 1.4099301 1.4856906 1.5009878 1.5434445 1.5744851 1.5999693 1.7087139 1.7318336 1.7838559 1.8272343 1.8616368 1.8868596 1.9309429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 227.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 176.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.12000 0.20000 212 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505040 -3.5496008 -3.5433077 -3.5424259 -3.5407646 -3.5391407 -2.9736426 -2.9733148 -2.1787094 -2.1785797 -2.1781100 -2.1780774 -2.1772171 -2.1772007 -2.1771266 -2.1771027 -2.1760733 -2.1760352 -0.4825220 -0.4007015 0.0216827 0.0943770 0.1239183 0.1401672 0.1821437 0.2022724 0.2321316 0.2819934 0.2978719 0.3284259 0.3407920 0.3418529 0.4086582 0.4340744 0.5094493 0.5448290 0.6865534 0.7538801 0.8204726 0.8290711 0.8612760 0.8861275 0.9514921 1.0299542 1.0420121 1.0917321 1.1284654 1.1937951 1.2580930 1.2781404 1.3829255 1.4058072 1.4630538 1.4954013 1.5612636 1.5749189 1.5953851 1.7201012 1.7281901 1.7661711 1.8371925 1.8653252 1.8723076 1.9035021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 519.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 127.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 2.8 K= 0.08000 0.12000 0.26667 213 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505038 -3.5496007 -3.5433077 -3.5424260 -3.5407643 -3.5391406 -2.9736416 -2.9733157 -2.1787074 -2.1785796 -2.1781070 -2.1780806 -2.1772042 -2.1771697 -2.1771216 -2.1771061 -2.1760459 -2.1760134 -0.4801485 -0.4048727 0.0306611 0.0906896 0.1241957 0.1385925 0.1820952 0.2055875 0.2335501 0.2855837 0.2987051 0.3290946 0.3414473 0.3418971 0.4100943 0.4139425 0.4979405 0.5424933 0.6944265 0.7572208 0.8216534 0.8465205 0.8647144 0.8840729 0.9591558 1.0113402 1.0483261 1.0899056 1.1051127 1.1978154 1.2819550 1.2978604 1.3782106 1.4070556 1.4455434 1.4928149 1.5627823 1.5886122 1.6236034 1.6931341 1.7081806 1.7362597 1.8105542 1.8639676 1.9003944 1.9310288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 638.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 113.063 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.08000 0.12000 0.33333 214 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505036 -3.5496004 -3.5433076 -3.5424259 -3.5407644 -3.5391406 -2.9736407 -2.9733166 -2.1786944 -2.1785801 -2.1781052 -2.1780811 -2.1771972 -2.1771689 -2.1771269 -2.1771081 -2.1760411 -2.1760200 -0.4776432 -0.4090625 0.0405297 0.0859594 0.1246112 0.1371954 0.1820553 0.2086669 0.2347082 0.2896907 0.3004508 0.3290524 0.3417512 0.3422857 0.3951576 0.4128090 0.4866515 0.5371161 0.7072429 0.7592049 0.8222918 0.8470290 0.8729238 0.8966304 0.9618575 0.9929244 1.0567966 1.0777866 1.0944689 1.2063435 1.2833527 1.3319506 1.3546464 1.4228799 1.4479424 1.4929042 1.5593397 1.6091470 1.6427587 1.6545229 1.6751403 1.7191145 1.8000474 1.8467049 1.9145092 1.9579830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 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)) : 2.190 131.507 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.08000 0.12000 0.40000 215 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505034 -3.5496001 -3.5433077 -3.5424257 -3.5407648 -3.5391410 -2.9736399 -2.9733173 -2.1786832 -2.1785771 -2.1781016 -2.1780821 -2.1772072 -2.1771568 -2.1771280 -2.1771062 -2.1760378 -2.1760196 -0.4754790 -0.4125207 0.0501974 0.0803744 0.1250354 0.1361683 0.1820279 0.2110233 0.2354731 0.2928194 0.3041981 0.3274720 0.3417750 0.3427929 0.3812309 0.4149490 0.4776117 0.5316261 0.7209953 0.7599446 0.8232443 0.8406758 0.8723180 0.9267078 0.9557135 0.9875042 1.0338764 1.0735966 1.1040573 1.2186161 1.2711501 1.3266263 1.3742814 1.4392493 1.4669472 1.4967801 1.5585179 1.5879556 1.6042482 1.6449464 1.6797255 1.7317310 1.7971562 1.8373578 1.8801336 1.9556938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.510 141.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 148.505 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.114 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 3.7 K= 0.08000 0.12000 0.46667 216 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505034 -3.5495995 -3.5433082 -3.5424258 -3.5407650 -3.5391406 -2.9736395 -2.9733177 -2.1786818 -2.1785681 -2.1780869 -2.1780817 -2.1771882 -2.1771516 -2.1771290 -2.1771102 -2.1760413 -2.1760115 -0.4741982 -0.4145022 0.0577682 0.0750669 0.1253078 0.1356322 0.1820118 0.2122961 0.2358373 0.2941155 0.3090182 0.3244693 0.3417766 0.3430591 0.3736970 0.4164006 0.4725020 0.5283076 0.7305495 0.7597346 0.8248045 0.8344241 0.8714588 0.9490505 0.9599234 0.9847234 1.0047652 1.0717487 1.1149311 1.2331453 1.2545843 1.3105420 1.4064307 1.4497765 1.4893569 1.5073988 1.5335660 1.5620119 1.5910136 1.6181557 1.7051830 1.7548063 1.7915438 1.8312399 1.8557599 1.9341448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.940 114.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 149.862 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 4.0 K= 0.08000 0.16000 0.00000 217 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504387 -3.5492579 -3.5436543 -3.5425001 -3.5407188 -3.5391823 -2.9736310 -2.9733190 -2.1786855 -2.1785472 -2.1781158 -2.1781114 -2.1772244 -2.1771729 -2.1771724 -2.1770869 -2.1760445 -2.1760251 -0.4807205 -0.3926993 0.0148242 0.1015938 0.1166883 0.1450975 0.1797595 0.1861979 0.2265818 0.2787594 0.2952736 0.3186330 0.3338481 0.3378726 0.4107365 0.4817069 0.4876764 0.5414098 0.7081892 0.7359848 0.7920933 0.8477268 0.8780875 0.9140483 0.9429020 0.9881409 1.0465415 1.1350483 1.1401244 1.1571740 1.2036687 1.2802367 1.3641835 1.4131085 1.4968762 1.5260050 1.5459999 1.5706598 1.6512686 1.7028659 1.7147886 1.7922098 1.8223030 1.9399309 1.9597981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 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)) : 1.180 248.982 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.16000 0.06667 218 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504383 -3.5492580 -3.5436538 -3.5424994 -3.5407182 -3.5391823 -2.9736308 -2.9733191 -2.1786720 -2.1785394 -2.1781114 -2.1781022 -2.1772155 -2.1771925 -2.1771576 -2.1770804 -2.1760415 -2.1760333 -0.4803109 -0.3934658 0.0162570 0.1008253 0.1169605 0.1446582 0.1806450 0.1861804 0.2269292 0.2789671 0.2955441 0.3187854 0.3339471 0.3378765 0.4110591 0.4672067 0.4980624 0.5408267 0.7015057 0.7427587 0.7955617 0.8472973 0.8778182 0.9141131 0.9445785 0.9905737 1.0447279 1.1099966 1.1524988 1.1639266 1.2082151 1.2836089 1.3669691 1.4117340 1.4974387 1.5216453 1.5405629 1.5707297 1.6551772 1.6824544 1.7502161 1.7951192 1.8192968 1.9276735 1.9411389 1.9741628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 804.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 314.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.16000 0.13333 219 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504381 -3.5492581 -3.5436532 -3.5424993 -3.5407175 -3.5391846 -2.9736302 -2.9733197 -2.1786626 -2.1785401 -2.1781060 -2.1780930 -2.1772131 -2.1771844 -2.1771515 -2.1770737 -2.1760620 -2.1760341 -0.4791183 -0.3956600 0.0204004 0.0986154 0.1177166 0.1435166 0.1830508 0.1861367 0.2278637 0.2795990 0.2963682 0.3191996 0.3342240 0.3378703 0.4120073 0.4487149 0.5023660 0.5411040 0.6917097 0.7532866 0.8061188 0.8460512 0.8770204 0.9136423 0.9478116 0.9992817 1.0370972 1.0885153 1.1427753 1.1749089 1.2288066 1.2917855 1.3720122 1.4101797 1.4841441 1.5171693 1.5440585 1.5730961 1.6291306 1.7145457 1.7695707 1.7877953 1.8348857 1.8928977 1.9116330 1.9384844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 298.394 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.16000 0.20000 220 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504386 -3.5492580 -3.5436533 -3.5424994 -3.5407157 -3.5391854 -2.9736294 -2.9733204 -2.1786604 -2.1785446 -2.1781052 -2.1780923 -2.1772069 -2.1771875 -2.1771440 -2.1770907 -2.1760429 -2.1760159 -0.4772563 -0.3989770 0.0268177 0.0951851 0.1188324 0.1420149 0.1859435 0.1865501 0.2291080 0.2806623 0.2978645 0.3197915 0.3346539 0.3378553 0.4135383 0.4301857 0.4968288 0.5427081 0.6872730 0.7611701 0.8215919 0.8454641 0.8756876 0.9119922 0.9494601 1.0104351 1.0280494 1.0753045 1.1264031 1.1802697 1.2595568 1.2999144 1.3762543 1.4071975 1.4655578 1.5206970 1.5474780 1.5889555 1.6110974 1.7430663 1.7563270 1.7647232 1.8404611 1.8822074 1.8927791 1.9238594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 741.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 132.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.08000 0.16000 0.26667 221 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504386 -3.5492574 -3.5436534 -3.5424994 -3.5407156 -3.5391856 -2.9736285 -2.9733213 -2.1786595 -2.1785506 -2.1781035 -2.1780858 -2.1772127 -2.1771684 -2.1771303 -2.1770997 -2.1760317 -2.1760104 -0.4749343 -0.4029400 0.0348479 0.0907465 0.1201746 0.1404841 0.1859641 0.1901514 0.2303443 0.2820426 0.3001914 0.3203771 0.3351828 0.3378315 0.4115930 0.4167296 0.4861855 0.5418549 0.6912029 0.7661526 0.8283337 0.8552403 0.8747078 0.9097695 0.9485574 1.0010520 1.0424429 1.0673266 1.1067536 1.1874611 1.2821924 1.3111995 1.3745502 1.4059712 1.4588098 1.5231362 1.5615482 1.5940552 1.6187417 1.7186477 1.7323326 1.7379281 1.8282850 1.8742522 1.9044746 1.9478880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 398.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 219.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 146.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.08000 0.16000 0.33333 222 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504390 -3.5492577 -3.5436534 -3.5424990 -3.5407160 -3.5391856 -2.9736276 -2.9733222 -2.1786676 -2.1785644 -2.1781014 -2.1780805 -2.1772138 -2.1771629 -2.1771326 -2.1771073 -2.1760365 -2.1760159 -0.4724821 -0.4069334 0.0436992 0.0854649 0.1215519 0.1391581 0.1859143 0.1935436 0.2313176 0.2834891 0.3035119 0.3206738 0.3357045 0.3378100 0.3965334 0.4189221 0.4747002 0.5379143 0.7025642 0.7690890 0.8221827 0.8629450 0.8864431 0.9095097 0.9452029 0.9914094 1.0410038 1.0796735 1.0884857 1.1970966 1.2750372 1.3414929 1.3584462 1.4202024 1.4698170 1.5230349 1.5814941 1.5889265 1.6353693 1.6710960 1.6912926 1.7232170 1.8333350 1.8515681 1.9054316 1.9674538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 178.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 189.134 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.4, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.16000 0.40000 223 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504388 -3.5492574 -3.5436534 -3.5424990 -3.5407165 -3.5391852 -2.9736269 -2.9733228 -2.1786640 -2.1785643 -2.1780965 -2.1780819 -2.1771968 -2.1771445 -2.1771312 -2.1771097 -2.1760317 -2.1760172 -0.4703620 -0.4102389 0.0524841 0.0795558 0.1227133 0.1381963 0.1858767 0.1961307 0.2319266 0.2846617 0.3076374 0.3202964 0.3361078 0.3377938 0.3843925 0.4217621 0.4650279 0.5332388 0.7175543 0.7703380 0.8118090 0.8596502 0.9007299 0.9222730 0.9406532 0.9862126 1.0237051 1.0714549 1.1057040 1.2087333 1.2575004 1.3283300 1.3879425 1.4411962 1.4917780 1.5241156 1.5668147 1.6015087 1.6252207 1.6356237 1.6612363 1.7346636 1.8185891 1.8436760 1.8818457 1.9886918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1018.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 254.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 146.220 Mflops Seclr4(Backtransform (CPU)) : 0.230 24.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.5, HORB = 0.0, DIAG = 3.1 K= 0.08000 0.16000 0.46667 224 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504390 -3.5492574 -3.5436540 -3.5424990 -3.5407164 -3.5391856 -2.9736265 -2.9733232 -2.1786599 -2.1785713 -2.1780940 -2.1780873 -2.1771935 -2.1771567 -2.1771281 -2.1771099 -2.1760355 -2.1760112 -0.4691064 -0.4121370 0.0596843 0.0739591 0.1233839 0.1376915 0.1858566 0.1975271 0.2321997 0.2853090 0.3113404 0.3191651 0.3363071 0.3377786 0.3775082 0.4238291 0.4592967 0.5302401 0.7298145 0.7699860 0.8029032 0.8569711 0.9031001 0.9374598 0.9472321 0.9776628 1.0090918 1.0631954 1.1223593 1.2214274 1.2402515 1.3114100 1.4269642 1.4518999 1.5023836 1.5387733 1.5503175 1.5845016 1.6012899 1.6113755 1.6784168 1.7525289 1.7926104 1.8373213 1.8765812 1.9812965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 918.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 134.770 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.235 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.08000 0.20000 0.00000 225 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503112 -3.5488713 -3.5440456 -3.5426359 -3.5406578 -3.5392393 -2.9736145 -2.9733265 -2.1786475 -2.1785444 -2.1781192 -2.1781169 -2.1772365 -2.1771867 -2.1771683 -2.1770878 -2.1760422 -2.1760158 -0.4740619 -0.3912829 0.0228981 0.1032569 0.1082388 0.1475104 0.1622389 0.1913244 0.2231005 0.2801804 0.2906740 0.3133988 0.3276207 0.3328241 0.4163919 0.4645858 0.4746606 0.5409423 0.7224538 0.7305463 0.7958481 0.8687762 0.9147542 0.9207644 0.9519704 0.9755121 1.0165139 1.1193539 1.1365129 1.1544644 1.1820608 1.3171321 1.3410910 1.4281880 1.5115352 1.5278337 1.5491253 1.5661941 1.6851673 1.7276974 1.7387103 1.8229635 1.8368151 1.9594956 1.9713765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 259.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 104.262 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.7 K= 0.08000 0.20000 0.06667 226 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503113 -3.5488716 -3.5440448 -3.5426355 -3.5406569 -3.5392391 -2.9736144 -2.9733267 -2.1786519 -2.1785376 -2.1781193 -2.1781084 -2.1772296 -2.1771818 -2.1771698 -2.1770812 -2.1760380 -2.1760071 -0.4736654 -0.3919907 0.0240730 0.1014384 0.1096318 0.1469799 0.1633308 0.1912973 0.2234094 0.2797441 0.2914822 0.3134838 0.3277002 0.3328242 0.4167674 0.4529441 0.4839387 0.5399343 0.7080499 0.7445365 0.7985428 0.8661023 0.9131761 0.9225771 0.9555107 0.9765027 1.0155366 1.1017038 1.1492454 1.1527573 1.1887571 1.3172505 1.3494501 1.4231380 1.5026913 1.5211753 1.5615454 1.5672364 1.6888008 1.7009525 1.7779143 1.8087947 1.8413001 1.9476489 1.9602087 1.9973342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 589.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 199.239 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 1.9 K= 0.08000 0.20000 0.13333 227 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503113 -3.5488719 -3.5440448 -3.5426353 -3.5406562 -3.5392407 -2.9736139 -2.9733271 -2.1786454 -2.1785394 -2.1781183 -2.1781077 -2.1772118 -2.1771799 -2.1771604 -2.1770841 -2.1760299 -2.1760076 -0.4725116 -0.3940198 0.0274652 0.0977806 0.1120844 0.1457293 0.1661501 0.1912173 0.2242320 0.2787563 0.2935891 0.3137002 0.3279258 0.3328081 0.4178763 0.4372135 0.4909170 0.5386698 0.6927996 0.7586440 0.8069857 0.8600035 0.9102149 0.9264177 0.9539450 0.9881060 1.0135581 1.0808540 1.1399651 1.1615276 1.2125256 1.3178596 1.3683251 1.4109202 1.4813022 1.5287776 1.5613872 1.5764378 1.6649107 1.7279646 1.7774368 1.8083483 1.8551832 1.9171685 1.9436168 1.9576307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 786.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 192.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.08000 0.20000 0.20000 228 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503115 -3.5488721 -3.5440447 -3.5426353 -3.5406548 -3.5392420 -2.9736131 -2.9733279 -2.1786422 -2.1785477 -2.1781182 -2.1781054 -2.1772135 -2.1771861 -2.1771676 -2.1770978 -2.1760463 -2.1760214 -0.4707100 -0.3970952 0.0327083 0.0932572 0.1147697 0.1442636 0.1698881 0.1911153 0.2253298 0.2777153 0.2965566 0.3139951 0.3282761 0.3327830 0.4193044 0.4225234 0.4887042 0.5394755 0.6833727 0.7679045 0.8187414 0.8550521 0.9068089 0.9306598 0.9437092 1.0020398 1.0196507 1.0638442 1.1261893 1.1676494 1.2443345 1.3154876 1.3822945 1.4032682 1.4743804 1.5245109 1.5663009 1.5889871 1.6471840 1.7393413 1.7653675 1.7994155 1.8599171 1.8977962 1.9295397 1.9404752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 577.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 224.511 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 1.7 K= 0.08000 0.20000 0.26667 229 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503111 -3.5488715 -3.5440445 -3.5426350 -3.5406548 -3.5392415 -2.9736122 -2.9733287 -2.1786262 -2.1785508 -2.1781098 -2.1780955 -2.1772114 -2.1771554 -2.1771485 -2.1770964 -2.1760287 -2.1760020 -0.4684623 -0.4007828 0.0392726 0.0880953 0.1175423 0.1428718 0.1738535 0.1910180 0.2264117 0.2768962 0.3001072 0.3142791 0.3287165 0.3327575 0.4083632 0.4225133 0.4793660 0.5400532 0.6828937 0.7731626 0.8204886 0.8624738 0.9012789 0.9313418 0.9373486 1.0030618 1.0292936 1.0629097 1.1105622 1.1757249 1.2674904 1.3148696 1.3767323 1.4119823 1.4806407 1.5272848 1.5706638 1.6059658 1.6334385 1.7028432 1.7638516 1.7754971 1.8525674 1.8749663 1.9277446 1.9547785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 651.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 242.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.20000 0.33333 230 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503124 -3.5488714 -3.5440445 -3.5426352 -3.5406552 -3.5392421 -2.9736114 -2.9733295 -2.1786246 -2.1785639 -2.1781096 -2.1780936 -2.1772257 -2.1771567 -2.1771435 -2.1771062 -2.1760367 -2.1760075 -0.4660874 -0.4045141 0.0465655 0.0824150 0.1201639 0.1417098 0.1774580 0.1909341 0.2272433 0.2763891 0.3039823 0.3143873 0.3291661 0.3327319 0.3971884 0.4256448 0.4675450 0.5379922 0.6918608 0.7756208 0.8084247 0.8827020 0.8927601 0.9282270 0.9402199 1.0036955 1.0165028 1.0832051 1.0986035 1.1858180 1.2592549 1.3360316 1.3667886 1.4229180 1.4972220 1.5445317 1.5749331 1.6029531 1.6342224 1.6666290 1.7321284 1.7453168 1.8353391 1.8748235 1.9213762 1.9695578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 591.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 195.656 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 1.9 K= 0.08000 0.20000 0.40000 231 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503122 -3.5488715 -3.5440447 -3.5426351 -3.5406561 -3.5392420 -2.9736108 -2.9733301 -2.1786196 -2.1785553 -2.1781070 -2.1780945 -2.1772034 -2.1771573 -2.1771328 -2.1771111 -2.1760282 -2.1760118 -0.4640324 -0.4076144 0.0540058 0.0763490 0.1222792 0.1408744 0.1801989 0.1908771 0.2277388 0.2761563 0.3077754 0.3140892 0.3295431 0.3327254 0.3890020 0.4292214 0.4566092 0.5345233 0.7076194 0.7736854 0.7934326 0.8843039 0.9051571 0.9292471 0.9425786 0.9943815 1.0134467 1.0710896 1.1200661 1.1970480 1.2396086 1.3304773 1.3893320 1.4412711 1.5080776 1.5615647 1.5701628 1.6080161 1.6258594 1.6411472 1.6910526 1.7436681 1.7940803 1.8913055 1.9026043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 607.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 198.393 Mflops Seclr4(Backtransform (CPU)) : 0.170 33.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.20000 0.46667 232 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503121 -3.5488717 -3.5440447 -3.5426350 -3.5406555 -3.5392419 -2.9736104 -2.9733304 -2.1786208 -2.1785610 -2.1781153 -2.1780949 -2.1771941 -2.1771589 -2.1771326 -2.1771065 -2.1760275 -2.1760144 -0.4628141 -0.4093997 0.0607400 0.0703961 0.1234755 0.1404394 0.1816798 0.1908454 0.2279509 0.2760918 0.3108998 0.3130904 0.3297632 0.3327259 0.3846031 0.4324399 0.4492457 0.5320382 0.7244520 0.7626632 0.7869947 0.8799050 0.9193914 0.9339072 0.9437336 0.9796909 1.0213925 1.0556969 1.1389072 1.2078288 1.2228415 1.3144816 1.4270382 1.4532603 1.4999155 1.5535535 1.5861197 1.6019209 1.6268959 1.6406782 1.6565260 1.7545571 1.7629921 1.8823765 1.9062381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 330.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 171.594 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 2.4 K= 0.08000 0.24000 0.00000 233 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501234 -3.5484476 -3.5444740 -3.5428312 -3.5405843 -3.5393072 -2.9735955 -2.9733359 -2.1785883 -2.1785294 -2.1781220 -2.1781145 -2.1772459 -2.1771915 -2.1771579 -2.1770875 -2.1760335 -2.1759955 -0.4662564 -0.3900735 0.0321026 0.0992074 0.1014125 0.1478400 0.1504278 0.1975318 0.2188987 0.2816368 0.2846137 0.3094985 0.3216019 0.3268299 0.4231737 0.4444408 0.4639826 0.5397743 0.7288517 0.7351421 0.8005322 0.8852522 0.9110203 0.9462980 0.9624527 0.9875321 0.9889281 1.0993668 1.1380110 1.1591049 1.1630214 1.3122025 1.3445985 1.4529862 1.4976342 1.5307458 1.5576120 1.6027486 1.7232484 1.7524887 1.7631073 1.8157259 1.8862787 1.9397638 1.9619181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 744.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 170.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.24000 0.06667 234 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501235 -3.5484480 -3.5444744 -3.5428309 -3.5405845 -3.5393068 -2.9735953 -2.9733361 -2.1785971 -2.1785270 -2.1781286 -2.1781200 -2.1772429 -2.1771867 -2.1771611 -2.1770908 -2.1760325 -2.1759866 -0.4658786 -0.3907089 0.0328607 0.0963834 0.1040687 0.1475700 0.1513101 0.1974885 0.2191632 0.2794456 0.2869977 0.3095245 0.3216766 0.3268230 0.4235853 0.4364704 0.4713070 0.5384879 0.7113681 0.7511998 0.8030030 0.8787618 0.9102247 0.9532271 0.9637959 0.9798767 0.9956660 1.0905579 1.1430989 1.1597052 1.1674980 1.3173517 1.3474533 1.4453019 1.4902228 1.5296769 1.5674765 1.6047330 1.7222441 1.7300510 1.7934714 1.8042954 1.8882456 1.9466420 1.9548978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 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)) : 0.360 609.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 193.604 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 1.9 K= 0.08000 0.24000 0.13333 235 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501241 -3.5484485 -3.5444744 -3.5428309 -3.5405843 -3.5393086 -2.9735948 -2.9733365 -2.1786006 -2.1785322 -2.1781240 -2.1781214 -2.1772279 -2.1771890 -2.1771732 -2.1771041 -2.1760260 -2.1759961 -0.4647784 -0.3925338 0.0350546 0.0922114 0.1078190 0.1469658 0.1535873 0.1973803 0.2198775 0.2764866 0.2905409 0.3095770 0.3218929 0.3267963 0.4236615 0.4251203 0.4805810 0.5359330 0.6926807 0.7654802 0.8106228 0.8662799 0.9089371 0.9484732 0.9675813 0.9921701 0.9989678 1.0765093 1.1413163 1.1580455 1.1906659 1.3239643 1.3600392 1.4223248 1.4851467 1.5432743 1.5565758 1.6164548 1.7025455 1.7477860 1.7603750 1.8358399 1.8921866 1.9335530 1.9515815 1.9965971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 382.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 93.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.7 K= 0.08000 0.24000 0.20000 236 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501240 -3.5484487 -3.5444744 -3.5428303 -3.5405828 -3.5393096 -2.9735942 -2.9733371 -2.1785951 -2.1785392 -2.1781264 -2.1781123 -2.1772244 -2.1771916 -2.1771703 -2.1770843 -2.1760430 -2.1760103 -0.4630605 -0.3953085 0.0384733 0.0874102 0.1120601 0.1461979 0.1567200 0.1972493 0.2208338 0.2737951 0.2942050 0.3096258 0.3222326 0.3267587 0.4125158 0.4268803 0.4830047 0.5351921 0.6787772 0.7738426 0.8194354 0.8561960 0.9094177 0.9308230 0.9724434 0.9988118 1.0185801 1.0667835 1.1328521 1.1595415 1.2204260 1.3196679 1.3828582 1.4000866 1.4932742 1.5320179 1.5632201 1.6235947 1.6859348 1.7229712 1.7846657 1.8291365 1.8964202 1.9008754 1.9543090 1.9733037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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)) : 0.060 1206.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 700.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 129.795 Mflops Seclr4(Backtransform (CPU)) : 0.220 26.269 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.08000 0.24000 0.26667 237 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501240 -3.5484483 -3.5444744 -3.5428310 -3.5405827 -3.5393092 -2.9735934 -2.9733379 -2.1785991 -2.1785473 -2.1781273 -2.1781118 -2.1772260 -2.1771707 -2.1771530 -2.1771019 -2.1760307 -2.1759986 -0.4609170 -0.3986507 0.0428340 0.0821244 0.1165872 0.1453768 0.1601485 0.1971203 0.2217729 0.2715330 0.2977381 0.3096172 0.3226358 0.3267170 0.4036382 0.4294890 0.4768260 0.5365619 0.6731972 0.7775528 0.8149696 0.8596105 0.9133509 0.9137495 0.9748418 0.9979357 1.0335837 1.0753272 1.1201914 1.1659927 1.2433484 1.3110447 1.3845198 1.4096815 1.5049718 1.5206571 1.5802603 1.6216178 1.6672833 1.6989233 1.7911644 1.8127774 1.8662453 1.8796806 1.9602815 1.9703597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.700 308.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 118.519 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 3.2 K= 0.08000 0.24000 0.33333 238 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501241 -3.5484479 -3.5444746 -3.5428315 -3.5405831 -3.5393091 -2.9735926 -2.9733386 -2.1786101 -2.1785536 -2.1781243 -2.1781084 -2.1772218 -2.1771618 -2.1771482 -2.1771041 -2.1760326 -2.1760078 -0.4586512 -0.4020485 0.0478561 0.0765107 0.1209054 0.1446343 0.1633266 0.1970213 0.2224971 0.2698139 0.3008799 0.3094756 0.3230462 0.3266892 0.3978746 0.4325013 0.4658540 0.5367822 0.6780037 0.7757099 0.8001174 0.8718780 0.9008343 0.9210450 0.9707532 1.0013284 1.0334731 1.0971203 1.1104080 1.1757409 1.2396971 1.3217476 1.3759835 1.4254709 1.5096771 1.5407962 1.5835300 1.6183055 1.6510113 1.6838227 1.7600293 1.7838643 1.8259850 1.9054592 1.9514799 1.9783581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 278.216 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.24000 0.40000 239 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501246 -3.5484481 -3.5444750 -3.5428313 -3.5405838 -3.5393098 -2.9735920 -2.9733391 -2.1786050 -2.1785600 -2.1781197 -2.1780989 -2.1772105 -2.1771717 -2.1771371 -2.1771124 -2.1760279 -2.1760091 -0.4566891 -0.4048861 0.0533047 0.0707127 0.1243425 0.1440791 0.1657674 0.1969557 0.2229247 0.2686861 0.3033339 0.3091772 0.3233776 0.3266984 0.3951847 0.4357271 0.4543722 0.5351241 0.6921602 0.7608093 0.7922669 0.8808316 0.8951308 0.9293072 0.9630521 1.0079101 1.0350662 1.0830698 1.1340883 1.1874708 1.2207431 1.3302362 1.3797668 1.4406631 1.5050008 1.5723256 1.5896795 1.6082041 1.6338526 1.6811745 1.7228123 1.7652048 1.7868738 1.9227166 1.9425024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 181.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 347.719 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.24000 0.46667 240 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501245 -3.5484481 -3.5444750 -3.5428312 -3.5405838 -3.5393095 -2.9735917 -2.9733394 -2.1786021 -2.1785621 -2.1781210 -2.1780994 -2.1771979 -2.1771713 -2.1771356 -2.1771143 -2.1760235 -2.1760097 -0.4555248 -0.4065257 0.0590100 0.0648471 0.1262598 0.1437869 0.1670955 0.1969240 0.2231034 0.2681406 0.3047821 0.3088401 0.3235592 0.3267140 0.3945555 0.4394282 0.4453825 0.5334864 0.7123828 0.7377008 0.7910235 0.8817399 0.8975080 0.9335961 0.9580644 1.0118344 1.0453934 1.0633548 1.1530443 1.1979189 1.2049559 1.3193110 1.4081697 1.4399876 1.5006931 1.5752223 1.6029383 1.6138221 1.6337192 1.6755151 1.6856910 1.7592042 1.7687179 1.9122254 1.9498336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 1.380 158.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 233.873 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.28000 0.00000 241 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5498783 -3.5479936 -3.5449366 -3.5430842 -3.5405021 -3.5393853 -2.9735743 -2.9733473 -2.1785911 -2.1785259 -2.1781383 -2.1781268 -2.1772536 -2.1772060 -2.1771489 -2.1771126 -2.1760246 -2.1760009 -0.4575215 -0.3893719 0.0415178 0.0908855 0.0929272 0.1407636 0.1538592 0.2046790 0.2140298 0.2785118 0.2829692 0.3048925 0.3162510 0.3200387 0.4276204 0.4305044 0.4515249 0.5374618 0.7319405 0.7465747 0.8056852 0.8941573 0.9005615 0.9429326 0.9615932 0.9907473 1.0147399 1.0834323 1.1389620 1.1422057 1.1884362 1.2820719 1.3546825 1.4687061 1.4924569 1.5506598 1.5737683 1.6447557 1.7563871 1.7793916 1.7882598 1.8037720 1.8980081 1.9177962 1.9457988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 606.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 177.372 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 2.1 K= 0.08000 0.28000 0.06667 242 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498787 -3.5479942 -3.5449368 -3.5430837 -3.5405021 -3.5393848 -2.9735741 -2.9733475 -2.1785912 -2.1785243 -2.1781403 -2.1781351 -2.1772466 -2.1772004 -2.1771508 -2.1770983 -2.1760125 -2.1759825 -0.4571683 -0.3899216 0.0415690 0.0878127 0.0964833 0.1413577 0.1537965 0.2046186 0.2142648 0.2763794 0.2850645 0.3048832 0.3163249 0.3200305 0.4215143 0.4311873 0.4582047 0.5361843 0.7157876 0.7598022 0.8084424 0.8853409 0.8969604 0.9485695 0.9641601 0.9924300 1.0156068 1.0810678 1.1390154 1.1499404 1.1863494 1.2899615 1.3532738 1.4585153 1.4930088 1.5438734 1.5869846 1.6446515 1.7476319 1.7679648 1.7809298 1.8216609 1.9118957 1.9223702 1.9457780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 359.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 132.281 Mflops Seclr4(Backtransform (CPU)) : 0.080 72.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 2.9 K= 0.08000 0.28000 0.13333 243 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498790 -3.5479943 -3.5449366 -3.5430835 -3.5405016 -3.5393859 -2.9735737 -2.9733478 -2.1785909 -2.1785276 -2.1781486 -2.1781304 -2.1772416 -2.1771983 -2.1771714 -2.1770901 -2.1760217 -2.1759828 -0.4561406 -0.3915039 0.0418321 0.0836726 0.1019914 0.1428932 0.1536877 0.2044737 0.2148938 0.2730311 0.2882807 0.3048243 0.3165356 0.3199943 0.4119898 0.4325469 0.4693165 0.5331178 0.6945713 0.7721213 0.8162089 0.8663466 0.8964481 0.9357685 0.9812851 1.0013265 1.0189893 1.0774071 1.1396334 1.1691744 1.1809332 1.3088257 1.3505177 1.4310509 1.5042213 1.5435200 1.5804671 1.6576478 1.7276880 1.7482599 1.7788253 1.8522702 1.9113776 1.9395183 1.9471156 1.9811121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 351.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 161.605 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.453 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 2.5 K= 0.08000 0.28000 0.20000 244 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498791 -3.5479942 -3.5449363 -3.5430833 -3.5405007 -3.5393870 -2.9735731 -2.9733484 -2.1785917 -2.1785149 -2.1781437 -2.1781222 -2.1772384 -2.1772097 -2.1771490 -2.1771043 -2.1760303 -2.1760047 -0.4545364 -0.3939194 0.0425559 0.0789752 0.1086772 0.1447515 0.1537461 0.2043064 0.2157201 0.2697557 0.2912985 0.3046845 0.3168309 0.3199560 0.4043055 0.4345896 0.4768062 0.5307330 0.6765748 0.7778399 0.8216959 0.8514991 0.8986298 0.9213752 0.9763027 1.0240202 1.0314327 1.0779502 1.1417571 1.1702504 1.1963788 1.3168431 1.3605276 1.4068995 1.5243479 1.5309439 1.5709251 1.6649002 1.6965517 1.7421450 1.8005939 1.8498527 1.8931864 1.9377920 1.9441668 1.9891145 1.9988139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 163.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.28000 0.26667 245 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498783 -3.5479943 -3.5449364 -3.5430836 -3.5405005 -3.5393873 -2.9735724 -2.9733490 -2.1785933 -2.1785222 -2.1781394 -2.1781169 -2.1772226 -2.1772070 -2.1771496 -2.1771110 -2.1760279 -2.1760058 -0.4525350 -0.3968444 0.0439609 0.0738595 0.1159225 0.1462402 0.1542307 0.2041630 0.2165285 0.2668432 0.2937749 0.3044216 0.3171552 0.3199176 0.3999725 0.4370498 0.4761119 0.5315705 0.6655376 0.7773362 0.8114228 0.8514270 0.8980898 0.9177941 0.9656891 1.0306589 1.0552851 1.0913527 1.1402528 1.1655210 1.2176777 1.3051919 1.3897136 1.3950811 1.5039599 1.5497136 1.5689536 1.6537243 1.6831980 1.7334730 1.8050159 1.8345342 1.8731130 1.9187231 1.9516645 1.9617073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.560 138.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 271.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.7, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.28000 0.33333 246 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498785 -3.5479944 -3.5449366 -3.5430836 -3.5405006 -3.5393870 -2.9735718 -2.9733496 -2.1785946 -2.1785258 -2.1781376 -2.1781136 -2.1772097 -2.1771957 -2.1771484 -2.1771116 -2.1760242 -2.1759995 -0.4504189 -0.3998359 0.0461503 0.0685877 0.1227911 0.1470580 0.1551007 0.2040669 0.2171540 0.2644932 0.2955394 0.3040469 0.3174376 0.3199161 0.3995013 0.4393243 0.4683458 0.5338149 0.6645652 0.7655974 0.8002290 0.8572149 0.8910318 0.9239866 0.9596581 1.0375268 1.0650666 1.1180704 1.1302020 1.1710189 1.2198185 1.3062635 1.3853313 1.4187146 1.4884246 1.5531377 1.5814344 1.6504689 1.6672092 1.7240736 1.7717921 1.8101150 1.8647283 1.9223907 1.9500769 1.9604509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 354.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 164.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.4 K= 0.08000 0.28000 0.40000 247 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498785 -3.5479939 -3.5449364 -3.5430836 -3.5405007 -3.5393868 -2.9735713 -2.9733501 -2.1785768 -2.1785270 -2.1781274 -2.1781119 -2.1772086 -2.1771843 -2.1771320 -2.1771089 -2.1760168 -2.1759919 -0.4485856 -0.4023477 0.0490705 0.0634829 0.1282123 0.1474546 0.1559005 0.2040150 0.2175316 0.2628585 0.2965733 0.3036698 0.3176364 0.3199424 0.4023832 0.4401402 0.4589718 0.5345741 0.6743004 0.7427517 0.7970533 0.8629410 0.8855715 0.9213584 0.9661268 1.0453370 1.0704716 1.1124344 1.1444836 1.1846740 1.2043029 1.3221042 1.3750817 1.4304997 1.4896199 1.5533042 1.6046262 1.6360651 1.6519239 1.7216494 1.7407846 1.7978723 1.8279263 1.9284205 1.9531030 1.9783467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 213.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 139.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.08000 0.28000 0.46667 248 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498795 -3.5479945 -3.5449364 -3.5430839 -3.5405024 -3.5393875 -2.9735710 -2.9733504 -2.1785768 -2.1785390 -2.1781295 -2.1781179 -2.1772396 -2.1771966 -2.1771376 -2.1771241 -2.1760242 -2.1760199 -0.4474973 -0.4038061 0.0522291 0.0591928 0.1312030 0.1476665 0.1563023 0.2039921 0.2176884 0.2620213 0.2969993 0.3034378 0.3177338 0.3199637 0.4061627 0.4383217 0.4537923 0.5342431 0.6919678 0.7178717 0.7965245 0.8667593 0.8832952 0.9155972 0.9743204 1.0530532 1.0741819 1.0985748 1.1573824 1.1888908 1.2007087 1.3243128 1.3862762 1.4149757 1.5024625 1.5734662 1.5923143 1.6331454 1.6421355 1.7083426 1.7426564 1.7924970 1.8019511 1.9214504 1.9508281 1.9868098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 144.029 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.08000 0.32000 0.00000 249 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5495796 -3.5475163 -3.5454233 -3.5433903 -3.5404112 -3.5394724 -2.9735515 -2.9733608 -2.1785726 -2.1785364 -2.1781550 -2.1781502 -2.1772794 -2.1772246 -2.1771456 -2.1771037 -2.1760320 -2.1759859 -0.4481234 -0.3895026 0.0488234 0.0796687 0.0859945 0.1397466 0.1577938 0.2085896 0.2126209 0.2728636 0.2840361 0.2994215 0.3112193 0.3127809 0.4142519 0.4317283 0.4456402 0.5336270 0.7392876 0.7567706 0.8112630 0.8785196 0.9097159 0.9380772 0.9466964 0.9829649 1.0473300 1.0727059 1.1405399 1.1479411 1.2211172 1.2597671 1.3529828 1.4442999 1.5385066 1.5702378 1.5990067 1.6861637 1.7681198 1.7922502 1.8018129 1.8189143 1.8488889 1.8698610 1.9869496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 864.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 137.799 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.08000 0.32000 0.06667 250 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495796 -3.5475158 -3.5454229 -3.5433891 -3.5404103 -3.5394715 -2.9735514 -2.9733609 -2.1785715 -2.1785251 -2.1781474 -2.1781319 -2.1772598 -2.1772121 -2.1771361 -2.1770932 -2.1760114 -2.1759826 -0.4478031 -0.3899550 0.0477868 0.0773619 0.0897754 0.1403340 0.1576864 0.2087023 0.2126501 0.2717512 0.2848371 0.2993989 0.3112802 0.3127699 0.4096435 0.4352808 0.4491629 0.5325879 0.7230384 0.7680525 0.8147008 0.8753328 0.8943980 0.9397565 0.9551294 0.9871516 1.0497509 1.0741476 1.1444097 1.1480818 1.2224041 1.2657067 1.3499549 1.4423664 1.5231316 1.5735358 1.6107887 1.6815568 1.7543679 1.7736395 1.8143732 1.8232679 1.8566130 1.8924543 1.9696968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1206.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 556.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 91.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.7 K= 0.08000 0.32000 0.13333 251 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495789 -3.5475158 -3.5454231 -3.5433894 -3.5404105 -3.5394724 -2.9735510 -2.9733612 -2.1785786 -2.1785175 -2.1781479 -2.1781245 -2.1772451 -2.1772063 -2.1771491 -2.1770965 -2.1760233 -2.1759894 -0.4468719 -0.3912606 0.0454553 0.0734819 0.0973525 0.1418867 0.1573874 0.2090074 0.2127085 0.2691681 0.2864637 0.2992608 0.3114250 0.3127258 0.4029712 0.4389744 0.4590206 0.5298327 0.6996652 0.7770543 0.8226971 0.8588535 0.8867497 0.9269284 0.9616878 1.0094194 1.0558085 1.0787297 1.1494635 1.1560635 1.2204334 1.2859101 1.3414486 1.4303511 1.5140638 1.5716107 1.6079964 1.6921568 1.7153668 1.7785373 1.8085403 1.8337169 1.8768069 1.9162389 1.9542593 1.9925123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 262.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.32000 0.20000 252 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495790 -3.5475163 -3.5454231 -3.5433898 -3.5404098 -3.5394737 -2.9735505 -2.9733616 -2.1785775 -2.1785179 -2.1781559 -2.1781303 -2.1772481 -2.1772204 -2.1771505 -2.1771150 -2.1760298 -2.1760043 -0.4454190 -0.3932630 0.0431314 0.0689630 0.1065653 0.1439094 0.1569537 0.2094500 0.2127735 0.2661188 0.2880050 0.2989179 0.3115948 0.3126824 0.3989323 0.4416820 0.4697216 0.5267529 0.6780652 0.7784043 0.8230228 0.8434292 0.8879058 0.9194410 0.9522871 1.0426356 1.0631839 1.0881292 1.1529173 1.1730870 1.2133342 1.3111410 1.3335374 1.4127255 1.5182589 1.5554084 1.5956114 1.6777570 1.7196252 1.7797268 1.8079367 1.8365420 1.8913002 1.8981457 1.9510331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 603.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 586.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 196.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.1, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.32000 0.26667 253 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495790 -3.5475159 -3.5454232 -3.5433896 -3.5404094 -3.5394738 -2.9735500 -2.9733622 -2.1785776 -2.1785195 -2.1781536 -2.1781212 -2.1772288 -2.1772105 -2.1771355 -2.1771113 -2.1760262 -2.1759964 -0.4436074 -0.3957025 0.0416270 0.0640565 0.1162625 0.1458766 0.1564182 0.2099699 0.2127923 0.2631576 0.2890525 0.2983231 0.3117538 0.3126683 0.3987674 0.4441034 0.4753297 0.5261278 0.6618469 0.7699534 0.8104880 0.8419195 0.8856516 0.9213692 0.9450037 1.0603205 1.0801742 1.1066246 1.1577916 1.1856722 1.2080832 1.3014624 1.3627709 1.4018756 1.4986076 1.5594117 1.5763934 1.6695545 1.7220035 1.7618591 1.8081026 1.8459788 1.8866946 1.8942236 1.9281446 1.9821345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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)) : 0.060 1218.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 509.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 107.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.2 K= 0.08000 0.32000 0.33333 254 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495789 -3.5475164 -3.5454235 -3.5433899 -3.5404097 -3.5394736 -2.9735494 -2.9733627 -2.1785860 -2.1785253 -2.1781494 -2.1781235 -2.1772221 -2.1772175 -2.1771483 -2.1771114 -2.1760222 -2.1759994 -0.4416929 -0.3982147 0.0412457 0.0591551 0.1253878 0.1474655 0.1556686 0.2105130 0.2127002 0.2606253 0.2895298 0.2975777 0.3118755 0.3126873 0.4026589 0.4455666 0.4731320 0.5291203 0.6544019 0.7494039 0.8040793 0.8430652 0.8806013 0.9132290 0.9580732 1.0649834 1.0967055 1.1344508 1.1634945 1.1810696 1.2094683 1.2943633 1.3914959 1.4017338 1.4701193 1.5503155 1.5835019 1.6639912 1.7073848 1.7467748 1.7986780 1.8453926 1.8747297 1.8942689 1.9403698 1.9528283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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)) : 0.120 609.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 756.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 192.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.32000 0.40000 255 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495789 -3.5475159 -3.5454241 -3.5433902 -3.5404099 -3.5394735 -2.9735490 -2.9733631 -2.1785886 -2.1785328 -2.1781454 -2.1781344 -2.1772237 -2.1772032 -2.1771397 -2.1771061 -2.1760208 -2.1759933 -0.4400344 -0.4003382 0.0419208 0.0547585 0.1328330 0.1487433 0.1544652 0.2110579 0.2124591 0.2587893 0.2895561 0.2969447 0.3119720 0.3127029 0.4099176 0.4440517 0.4674869 0.5324200 0.6577278 0.7239092 0.8024520 0.8452912 0.8765499 0.9014252 0.9775666 1.0687787 1.1082569 1.1503103 1.1616684 1.1829194 1.2065671 1.3078409 1.3790506 1.4107318 1.4705331 1.5436869 1.5953777 1.6406184 1.6868625 1.7511376 1.7925733 1.8394810 1.8730630 1.8826159 1.9061305 1.9743246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1242.492 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 98.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 185.216 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.9 K= 0.08000 0.32000 0.46667 256 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495788 -3.5475165 -3.5454241 -3.5433907 -3.5404116 -3.5394737 -2.9735488 -2.9733633 -2.1785938 -2.1785393 -2.1781496 -2.1781279 -2.1772474 -2.1772135 -2.1771327 -2.1771206 -2.1760311 -2.1760282 -0.4390496 -0.4015771 0.0430420 0.0517209 0.1372273 0.1500790 0.1527728 0.2115806 0.2120779 0.2578233 0.2894272 0.2966035 0.3120268 0.3127145 0.4180232 0.4386238 0.4643331 0.5338813 0.6692746 0.7010777 0.8021385 0.8475064 0.8744869 0.8936975 0.9906371 1.0722050 1.1159582 1.1451182 1.1602981 1.1813769 1.2174818 1.3245186 1.3712914 1.3890368 1.4966586 1.5534012 1.5844789 1.6177869 1.6786768 1.7534478 1.8048818 1.8346271 1.8568192 1.8765491 1.8933631 1.9629410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 464.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 164.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.08000 0.36000 0.00000 257 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5492304 -3.5470213 -3.5459260 -3.5437438 -3.5403122 -3.5395666 -2.9735278 -2.9733762 -2.1785729 -2.1785175 -2.1781661 -2.1781571 -2.1772557 -2.1772220 -2.1771204 -2.1771038 -2.1759990 -2.1759895 -0.4383814 -0.3907820 0.0503431 0.0661091 0.0885488 0.1404243 0.1622120 0.2027024 0.2211511 0.2677275 0.2847290 0.2940169 0.3054855 0.3058546 0.4043277 0.4208446 0.4538664 0.5279871 0.7496227 0.7655498 0.8174449 0.8665519 0.9012822 0.9278160 0.9527738 0.9732994 1.0475436 1.0660535 1.1413214 1.1936132 1.2122940 1.2868527 1.3471780 1.4278959 1.5775710 1.5888265 1.6360635 1.7222679 1.7531411 1.7592509 1.7793783 1.8168273 1.8458399 1.8738351 1.9667748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 349.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 141.932 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.5, HORB = 0.0, DIAG = 2.8 K= 0.08000 0.36000 0.06667 258 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492303 -3.5470216 -3.5459262 -3.5437436 -3.5403122 -3.5395673 -2.9735277 -2.9733763 -2.1785724 -2.1785223 -2.1781667 -2.1781507 -2.1772674 -2.1772257 -2.1771291 -2.1771088 -2.1760196 -2.1759980 -0.4381045 -0.3911287 0.0484962 0.0649982 0.0917325 0.1410573 0.1621110 0.2028215 0.2211283 0.2670898 0.2847296 0.2939794 0.3054683 0.3058798 0.4011246 0.4261859 0.4551119 0.5273031 0.7329276 0.7746929 0.8215465 0.8638239 0.8863571 0.9346853 0.9453075 0.9867675 1.0522984 1.0691299 1.1425316 1.1920833 1.2233865 1.2854078 1.3440895 1.4283028 1.5458802 1.6140469 1.6363512 1.7104135 1.7372625 1.7555316 1.7880614 1.8359988 1.8506067 1.8781098 1.9524016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 507.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 151.505 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.5, HORB = 0.0, DIAG = 2.4 K= 0.08000 0.36000 0.13333 259 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492302 -3.5470216 -3.5459259 -3.5437435 -3.5403105 -3.5395670 -2.9735274 -2.9733765 -2.1785712 -2.1785239 -2.1781592 -2.1781454 -2.1772540 -2.1772154 -2.1771459 -2.1770995 -2.1760213 -2.1759920 -0.4372984 -0.3921312 0.0444095 0.0620743 0.0995306 0.1427414 0.1618313 0.2031577 0.2210579 0.2653745 0.2847134 0.2937381 0.3054340 0.3059390 0.3973824 0.4354997 0.4593519 0.5253872 0.7078963 0.7791154 0.8283824 0.8483462 0.8787334 0.9267815 0.9401124 1.0153657 1.0657901 1.0770679 1.1469690 1.1925983 1.2474014 1.2828570 1.3353573 1.4251075 1.5215644 1.6029496 1.6356359 1.7050626 1.7180767 1.7591482 1.8102580 1.8218114 1.8620276 1.9061061 1.9476681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 224.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 183.624 Mflops Seclr4(Backtransform (CPU)) : 0.080 71.823 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.8, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.36000 0.20000 260 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492301 -3.5470217 -3.5459267 -3.5437434 -3.5403116 -3.5395674 -2.9735270 -2.9733769 -2.1785726 -2.1785251 -2.1781679 -2.1781425 -2.1772478 -2.1772221 -2.1771433 -2.1771135 -2.1760252 -2.1759941 -0.4360430 -0.3936768 0.0401574 0.0579783 0.1094061 0.1449496 0.1614028 0.2036479 0.2209458 0.2630020 0.2845786 0.2930477 0.3053988 0.3060068 0.3968564 0.4430793 0.4671397 0.5228091 0.6833380 0.7736451 0.8219601 0.8374075 0.8792420 0.9224460 0.9322168 1.0466806 1.0785353 1.0953474 1.1548414 1.1967361 1.2613819 1.2964339 1.3208968 1.4151900 1.5122843 1.5727285 1.6114813 1.6959583 1.7348487 1.7725387 1.7908866 1.8237668 1.8755927 1.9194448 1.9514111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.610 86.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 132.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 4.9 K= 0.08000 0.36000 0.26667 261 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492299 -3.5470217 -3.5459274 -3.5437435 -3.5403119 -3.5395681 -2.9735265 -2.9733773 -2.1785846 -2.1785238 -2.1781746 -2.1781485 -2.1772520 -2.1772262 -2.1771449 -2.1771302 -2.1760367 -2.1760011 -0.4344797 -0.3955735 0.0368164 0.0533322 0.1197579 0.1470884 0.1608260 0.2042096 0.2207985 0.2604440 0.2842838 0.2918980 0.3053924 0.3060798 0.4002803 0.4476957 0.4755665 0.5212915 0.6626383 0.7560031 0.8120313 0.8345319 0.8759666 0.9084430 0.9467199 1.0663621 1.0932585 1.1236630 1.1639657 1.2037601 1.2552475 1.3018752 1.3337563 1.4060460 1.4931906 1.5617173 1.5781306 1.6896421 1.7370126 1.7689361 1.7888116 1.8276170 1.9011814 1.9067515 1.9282234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 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)) : 0.050 1505.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 778.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 125.481 Mflops Seclr4(Backtransform (CPU)) : 0.240 24.725 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.08000 0.36000 0.33333 262 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492299 -3.5470221 -3.5459277 -3.5437437 -3.5403117 -3.5395686 -2.9735261 -2.9733777 -2.1785746 -2.1785304 -2.1781650 -2.1781537 -2.1772463 -2.1772363 -2.1771566 -2.1771219 -2.1760269 -2.1760005 -0.4328300 -0.3975416 0.0347666 0.0487410 0.1294924 0.1486995 0.1600171 0.2047475 0.2206473 0.2581161 0.2837898 0.2906134 0.3054081 0.3061482 0.4074355 0.4496872 0.4790616 0.5235446 0.6490280 0.7306648 0.8086643 0.8321345 0.8714890 0.8929113 0.9703921 1.0745409 1.1090522 1.1552968 1.1704887 1.2095685 1.2477642 1.2888287 1.3730116 1.3982750 1.4609536 1.5518594 1.5727955 1.6597080 1.7315517 1.7730974 1.7963274 1.8233191 1.8806918 1.9010790 1.9568518 1.9981061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.190 398.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 472.877 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 210.168 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.1 K= 0.08000 0.36000 0.40000 263 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492295 -3.5470223 -3.5459276 -3.5437443 -3.5403126 -3.5395683 -2.9735258 -2.9733780 -2.1785781 -2.1785306 -2.1781651 -2.1781384 -2.1772567 -2.1772444 -2.1771311 -2.1771277 -2.1760269 -2.1760146 -0.4314024 -0.3992181 0.0339859 0.0448183 0.1376772 0.1494926 0.1588901 0.2051657 0.2205191 0.2563515 0.2831778 0.2896191 0.3054351 0.3062069 0.4174699 0.4479920 0.4772572 0.5285422 0.6452021 0.7046490 0.8079345 0.8312663 0.8681203 0.8802131 0.9930074 1.0805042 1.1197390 1.1661372 1.1801951 1.2146819 1.2434568 1.2957798 1.3838430 1.3894924 1.4522740 1.5436006 1.5785542 1.6229050 1.7193156 1.7819482 1.7977641 1.8296775 1.8638055 1.8966493 1.9559665 1.9663708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 220.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 394.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.36000 0.46667 264 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5492292 -3.5470218 -3.5459278 -3.5437444 -3.5403134 -3.5395677 -2.9735256 -2.9733782 -2.1785777 -2.1785439 -2.1781559 -2.1781501 -2.1772536 -2.1772147 -2.1771347 -2.1771152 -2.1760359 -2.1760268 -0.4305548 -0.4002012 0.0340211 0.0423540 0.1431532 0.1493062 0.1577958 0.2053958 0.2204419 0.2554024 0.2827355 0.2891196 0.3054515 0.3062449 0.4285856 0.4414908 0.4751547 0.5319583 0.6499902 0.6842626 0.8078766 0.8315674 0.8664184 0.8727194 1.0071884 1.0858912 1.1254279 1.1555541 1.1889603 1.2196343 1.2479620 1.3151690 1.3641343 1.3743464 1.4789174 1.5481646 1.5620806 1.6040831 1.7096818 1.7836764 1.8011337 1.8341116 1.8707334 1.8936982 1.9215633 1.9523065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 509.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 251.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 200.795 Mflops Seclr4(Backtransform (CPU)) : 0.280 20.435 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.40000 0.00000 265 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5488361 -3.5465180 -3.5464379 -3.5441387 -3.5402079 -3.5396674 -2.9735036 -2.9733936 -2.1785542 -2.1785182 -2.1781626 -2.1781573 -2.1772377 -2.1772304 -2.1771093 -2.1770974 -2.1759989 -2.1759906 -0.4286614 -0.3934730 0.0470522 0.0547539 0.0977778 0.1399598 0.1670768 0.1965105 0.2300093 0.2630495 0.2849770 0.2894247 0.2987806 0.3002046 0.3977316 0.4101189 0.4649091 0.5204474 0.7611582 0.7726611 0.8246323 0.8585040 0.8867090 0.9114303 0.9673411 0.9681645 1.0364435 1.0612162 1.1419105 1.1881376 1.2589413 1.3248554 1.3415544 1.4291918 1.6033873 1.6041956 1.6720713 1.6731943 1.7410349 1.7562016 1.7626209 1.7888236 1.8639973 1.9041525 1.9421901 1.9982670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.150 52.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 247.387 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 5.4 K= 0.08000 0.40000 0.06667 266 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488364 -3.5465180 -3.5464381 -3.5441393 -3.5402082 -3.5396678 -2.9735035 -2.9733937 -2.1785541 -2.1785245 -2.1781679 -2.1781520 -2.1772344 -2.1772298 -2.1771190 -2.1771107 -2.1760054 -2.1759982 -0.4284395 -0.3937091 0.0451221 0.0539608 0.1004430 0.1407336 0.1670004 0.1965961 0.2299749 0.2627117 0.2843799 0.2893719 0.2987732 0.3002100 0.3959985 0.4150013 0.4657987 0.5201450 0.7445261 0.7788269 0.8284002 0.8550521 0.8759246 0.9194428 0.9467661 0.9895790 1.0430677 1.0673346 1.1416699 1.1956016 1.2608198 1.3234273 1.3402209 1.4291999 1.5643611 1.6358448 1.6549154 1.6816482 1.7189899 1.7397377 1.7830478 1.8192264 1.8560067 1.8960876 1.9533843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 225.999 Mflops Seclr4(Backtransform (CPU)) : 0.080 71.823 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.40000 0.13333 267 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488370 -3.5465184 -3.5464377 -3.5441393 -3.5402068 -3.5396678 -2.9735034 -2.9733939 -2.1785556 -2.1785234 -2.1781715 -2.1781553 -2.1772639 -2.1772267 -2.1771458 -2.1771134 -2.1760217 -2.1759921 -0.4277934 -0.3943939 0.0407317 0.0514519 0.1073267 0.1428032 0.1667853 0.1968449 0.2298902 0.2617315 0.2830400 0.2888683 0.2987666 0.3002404 0.3951871 0.4248171 0.4685766 0.5192553 0.7186940 0.7770027 0.8313237 0.8400396 0.8740148 0.9193084 0.9336923 1.0126248 1.0644311 1.0802359 1.1423678 1.2147158 1.2675059 1.3188745 1.3359412 1.4271599 1.5332424 1.6122806 1.6441215 1.6847792 1.7110428 1.7327739 1.8072626 1.8206248 1.8694854 1.9056767 1.9696821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 638.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 114.252 Mflops Seclr4(Backtransform (CPU)) : 0.080 72.538 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.1, HORB = 0.0, DIAG = 3.1 K= 0.08000 0.40000 0.20000 268 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488368 -3.5465184 -3.5464383 -3.5441401 -3.5402078 -3.5396675 -2.9735031 -2.9733941 -2.1785697 -2.1785352 -2.1781815 -2.1781689 -2.1772659 -2.1772302 -2.1771416 -2.1771169 -2.1760237 -2.1760007 -0.4267891 -0.3954563 0.0358801 0.0475828 0.1163953 0.1455514 0.1664604 0.1972193 0.2297651 0.2602219 0.2815400 0.2875792 0.2987608 0.3002916 0.3978736 0.4354769 0.4735028 0.5179211 0.6919875 0.7628791 0.8211289 0.8347292 0.8732572 0.9058272 0.9403791 1.0379236 1.0833518 1.1057802 1.1451974 1.2371889 1.2830357 1.3099961 1.3285237 1.4200464 1.5151153 1.5730098 1.6177000 1.6738374 1.7227947 1.7306520 1.7912054 1.8464710 1.8944721 1.9311786 1.9747447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.210 1080.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 426.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.40000 0.26667 269 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488369 -3.5465186 -3.5464393 -3.5441401 -3.5402084 -3.5396687 -2.9735027 -2.9733944 -2.1785692 -2.1785368 -2.1781855 -2.1781708 -2.1772709 -2.1772425 -2.1771419 -2.1771284 -2.1760325 -2.1760059 -0.4255426 -0.3967706 0.0317084 0.0430998 0.1260326 0.1482793 0.1660191 0.1976677 0.2296152 0.2584055 0.2801646 0.2857176 0.2987760 0.3003585 0.4042305 0.4443708 0.4802705 0.5168535 0.6676948 0.7387319 0.8148253 0.8305751 0.8681233 0.8890001 0.9617147 1.0598614 1.0954148 1.1415041 1.1506728 1.2544892 1.2954386 1.3068181 1.3239459 1.4103302 1.4945130 1.5540244 1.5828505 1.6736659 1.6888254 1.7336800 1.8039640 1.8594427 1.9228044 1.9319877 1.9613099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1505.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 470.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 142.728 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.40000 0.33333 270 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488363 -3.5465181 -3.5464395 -3.5441397 -3.5402082 -3.5396686 -2.9735024 -2.9733947 -2.1785697 -2.1785398 -2.1781811 -2.1781551 -2.1772554 -2.1772433 -2.1771364 -2.1771223 -2.1760278 -2.1760141 -0.4242307 -0.3981468 0.0287304 0.0387308 0.1350862 0.1503982 0.1654209 0.1981238 0.2294775 0.2566107 0.2789698 0.2838093 0.2987936 0.3004390 0.4136726 0.4497024 0.4859964 0.5182160 0.6488224 0.7112957 0.8128778 0.8260440 0.8631567 0.8735779 0.9874237 1.0742258 1.1083811 1.1537146 1.1787510 1.2654608 1.2818017 1.3047897 1.3529827 1.3981805 1.4644185 1.5524180 1.5622472 1.6410490 1.6809539 1.7300882 1.8208429 1.8440024 1.9210857 1.9462914 1.9630497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 527.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 163.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.3 K= 0.08000 0.40000 0.40000 271 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488357 -3.5465185 -3.5464394 -3.5441402 -3.5402085 -3.5396684 -2.9735022 -2.9733949 -2.1785721 -2.1785377 -2.1781808 -2.1781556 -2.1772591 -2.1772421 -2.1771298 -2.1771246 -2.1760272 -2.1760167 -0.4230990 -0.3993303 0.0270668 0.0351254 0.1426621 0.1514717 0.1646247 0.1985030 0.2293649 0.2551661 0.2779700 0.2823751 0.2988055 0.3005065 0.4250766 0.4505228 0.4871133 0.5234095 0.6382819 0.6857103 0.8128647 0.8225885 0.8595675 0.8619219 1.0105266 1.0841305 1.1186717 1.1551079 1.2032252 1.2667794 1.2864803 1.3015226 1.3732723 1.3870340 1.4452711 1.5458597 1.5604656 1.6039921 1.6847456 1.7253926 1.7986065 1.8561740 1.9102580 1.9486227 1.9716810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 694.609 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 286.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 116.208 Mflops Seclr4(Backtransform (CPU)) : 0.020 299.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.6 K= 0.08000 0.40000 0.46667 272 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5488360 -3.5465191 -3.5464393 -3.5441407 -3.5402088 -3.5396684 -2.9735020 -2.9733951 -2.1785771 -2.1785453 -2.1781826 -2.1781696 -2.1772628 -2.1772377 -2.1771376 -2.1771202 -2.1760315 -2.1760219 -0.4224283 -0.4000292 0.0264807 0.0329724 0.1479870 0.1510390 0.1639111 0.1987204 0.2293028 0.2543607 0.2773468 0.2816598 0.2988106 0.3005446 0.4366967 0.4460022 0.4859375 0.5281883 0.6366333 0.6675490 0.8134654 0.8207488 0.8546715 0.8585085 1.0243533 1.0923124 1.1238592 1.1495801 1.2135047 1.2703169 1.2941840 1.3098971 1.3569737 1.3820701 1.4585810 1.5366002 1.5517201 1.5910364 1.6867214 1.7226887 1.7825110 1.8523414 1.9284643 1.9554790 1.9610071 1.9860568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 562.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 339.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.44000 0.00000 273 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5484046 -3.5469496 -3.5460138 -3.5445705 -3.5401004 -3.5397729 -2.9734796 -2.9734129 -2.1785595 -2.1785218 -2.1781689 -2.1781518 -2.1772381 -2.1772230 -2.1771050 -2.1771030 -2.1759992 -2.1759983 -0.4193615 -0.3977343 0.0432178 0.0466676 0.1094142 0.1367866 0.1723511 0.1901967 0.2387657 0.2585635 0.2847103 0.2859802 0.2936502 0.2951779 0.3943084 0.4018532 0.4767560 0.5111443 0.7715245 0.7777422 0.8333847 0.8536171 0.8750670 0.8925830 0.9681728 0.9775584 1.0302921 1.0554218 1.1429896 1.1675649 1.3311244 1.3387060 1.3401076 1.4609384 1.5735253 1.6126058 1.6392264 1.6823681 1.7049485 1.7509735 1.7903831 1.7923685 1.8653991 1.9092542 1.9421368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 141.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 127.026 Mflops Seclr4(Backtransform (CPU)) : 0.050 114.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 3.9 K= 0.08000 0.44000 0.06667 274 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484045 -3.5469503 -3.5460137 -3.5445709 -3.5401006 -3.5397731 -2.9734796 -2.9734129 -2.1785493 -2.1785334 -2.1781818 -2.1781601 -2.1772442 -2.1772383 -2.1771183 -2.1771071 -2.1760049 -2.1760020 -0.4192074 -0.3978604 0.0414882 0.0458427 0.1115769 0.1377977 0.1723032 0.1902479 0.2387319 0.2584075 0.2837353 0.2858712 0.2936523 0.2951915 0.3940926 0.4057678 0.4774714 0.5111856 0.7565759 0.7794711 0.8342844 0.8480373 0.8709332 0.9011788 0.9538058 0.9862458 1.0418216 1.0647962 1.1424808 1.1738846 1.3315228 1.3363077 1.3431720 1.4595612 1.5691754 1.5908768 1.6439873 1.6659128 1.7044382 1.7605524 1.7865122 1.8160454 1.8472283 1.9157467 1.9646732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 301.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 240.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.08000 0.44000 0.13333 275 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484048 -3.5469501 -3.5460139 -3.5445714 -3.5400993 -3.5397729 -2.9734794 -2.9734130 -2.1785469 -2.1785370 -2.1781822 -2.1781630 -2.1772414 -2.1772347 -2.1771395 -2.1771158 -2.1760068 -2.1760012 -0.4187598 -0.3982274 0.0374125 0.0432282 0.1173157 0.1405167 0.1721682 0.1904003 0.2386381 0.2579541 0.2817188 0.2848944 0.2936746 0.2952331 0.3960873 0.4144433 0.4796385 0.5112847 0.7313194 0.7697469 0.8314018 0.8363156 0.8739182 0.9014142 0.9455937 0.9985290 1.0694076 1.0834523 1.1430054 1.1919472 1.3299745 1.3362886 1.3463699 1.4548933 1.5464751 1.5826594 1.6023356 1.6588578 1.6973889 1.7518337 1.8002387 1.8438270 1.8566645 1.9317488 1.9977514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 832.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 245.635 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.5, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.44000 0.20000 276 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484046 -3.5469508 -3.5460138 -3.5445723 -3.5401008 -3.5397726 -2.9734793 -2.9734132 -2.1785572 -2.1785425 -2.1781848 -2.1781720 -2.1772694 -2.1772372 -2.1771449 -2.1771198 -2.1760280 -2.1760022 -0.4180666 -0.3988022 0.0325940 0.0392722 0.1250666 0.1441800 0.1719704 0.1906420 0.2385078 0.2572090 0.2793970 0.2829536 0.2936894 0.2952932 0.4015764 0.4252527 0.4832963 0.5114110 0.7034733 0.7482590 0.8229127 0.8330923 0.8700367 0.8888758 0.9571091 1.0197302 1.0893385 1.1108345 1.1487569 1.2199640 1.3228173 1.3385864 1.3493704 1.4460634 1.5257535 1.5603477 1.5831595 1.6321642 1.6852519 1.7163513 1.8232437 1.8752542 1.9046837 1.9457069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 635.843 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 109.899 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.1 K= 0.08000 0.44000 0.26667 277 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484039 -3.5469501 -3.5460140 -3.5445722 -3.5401005 -3.5397729 -2.9734790 -2.9734134 -2.1785523 -2.1785351 -2.1781789 -2.1781665 -2.1772588 -2.1772265 -2.1771333 -2.1771223 -2.1760146 -2.1760001 -0.4172109 -0.3995211 0.0281178 0.0348081 0.1333724 0.1479316 0.1717165 0.1909572 0.2383584 0.2562464 0.2772098 0.2804896 0.2937117 0.2953609 0.4102315 0.4362580 0.4883545 0.5117265 0.6765909 0.7207953 0.8184930 0.8291676 0.8620034 0.8729364 0.9805953 1.0435723 1.1002919 1.1308083 1.1709316 1.2529603 1.3097742 1.3361075 1.3571276 1.4345570 1.5039489 1.5388808 1.5797499 1.6067494 1.6655001 1.6773530 1.8537004 1.8958143 1.9428093 1.9521988 1.9897690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1900.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.060 56.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 151.310 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.990 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 6.1 K= 0.08000 0.44000 0.33333 278 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484045 -3.5469510 -3.5460143 -3.5445727 -3.5401011 -3.5397739 -2.9734788 -2.9734135 -2.1785615 -2.1785420 -2.1781872 -2.1781721 -2.1772718 -2.1772464 -2.1771322 -2.1771270 -2.1760288 -2.1760149 -0.4163173 -0.4002853 0.0246104 0.0305962 0.1410899 0.1510370 0.1713945 0.1913060 0.2382119 0.2551913 0.2754078 0.2780391 0.2937221 0.2954200 0.4211106 0.4452212 0.4936681 0.5132609 0.6536048 0.6927696 0.8161898 0.8247166 0.8551428 0.8590610 1.0067331 1.0638934 1.1102623 1.1386760 1.2034260 1.2770020 1.3009136 1.3296754 1.3716007 1.4204977 1.4760994 1.5368606 1.5661157 1.6021875 1.6233375 1.6634486 1.8605857 1.8862161 1.9427557 1.9763680 1.9967674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1928.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 857.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 278.049 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.781 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.44000 0.40000 279 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484048 -3.5469510 -3.5460142 -3.5445729 -3.5401016 -3.5397740 -2.9734787 -2.9734137 -2.1785666 -2.1785502 -2.1781845 -2.1781812 -2.1772730 -2.1772657 -2.1771354 -2.1771303 -2.1760311 -2.1760208 -0.4155507 -0.4009505 0.0223574 0.0272590 0.1473445 0.1529638 0.1710048 0.1916295 0.2380969 0.2542766 0.2741203 0.2761396 0.2937302 0.2954693 0.4327292 0.4500679 0.4963851 0.5177238 0.6375327 0.6682013 0.8149960 0.8209126 0.8472780 0.8525778 1.0291475 1.0781390 1.1202077 1.1441666 1.2235426 1.2753679 1.3122690 1.3323462 1.3897555 1.4039199 1.4521903 1.5325220 1.5597366 1.5839766 1.6138339 1.6525079 1.8270744 1.8813326 1.9456463 1.9941094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 790.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 213.726 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.44000 0.46667 280 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5484044 -3.5469510 -3.5460141 -3.5445725 -3.5401015 -3.5397736 -2.9734786 -2.9734137 -2.1785627 -2.1785348 -2.1781813 -2.1781723 -2.1772822 -2.1772481 -2.1771417 -2.1771206 -2.1760245 -2.1760199 -0.4150984 -0.4013472 0.0213447 0.0253515 0.1514903 0.1532807 0.1706819 0.1918329 0.2380385 0.2537421 0.2734202 0.2751425 0.2937343 0.2954979 0.4428129 0.4495659 0.4964426 0.5225368 0.6304917 0.6521101 0.8148406 0.8184064 0.8419475 0.8506575 1.0418034 1.0866625 1.1285552 1.1446870 1.2272716 1.2713006 1.3264953 1.3427196 1.3854741 1.4008301 1.4464113 1.5154087 1.5585298 1.5742308 1.6207618 1.6444500 1.8064081 1.8626998 1.9716380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 786.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 204.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.48000 0.00000 281 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5479416 -3.5474545 -3.5455163 -3.5450332 -3.5399914 -3.5398815 -2.9734562 -2.9734339 -2.1785532 -2.1785453 -2.1781888 -2.1781867 -2.1772532 -2.1772531 -2.1771139 -2.1771095 -2.1760065 -2.1760058 -0.4108824 -0.4035833 0.0412283 0.0421984 0.1207971 0.1302858 0.1779950 0.1839706 0.2468031 0.2534347 0.2840033 0.2840623 0.2913041 0.2919901 0.3939088 0.3964317 0.4887766 0.5004214 0.7782026 0.7800196 0.8432186 0.8499984 0.8700410 0.8764087 0.9720763 0.9773328 1.0357566 1.0465174 1.1460516 1.1535205 1.3379025 1.3400068 1.4076632 1.4780657 1.5335457 1.5809672 1.6530605 1.6699037 1.7022301 1.7237883 1.8170462 1.8275682 1.8570962 1.8844926 1.9669031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 139.182 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.08000 0.48000 0.06667 282 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479416 -3.5474536 -3.5455162 -3.5450322 -3.5399911 -3.5398817 -2.9734562 -2.9734339 -2.1785511 -2.1785350 -2.1781830 -2.1781672 -2.1772472 -2.1772370 -2.1771130 -2.1771089 -2.1760084 -2.1760023 -0.4108092 -0.4036045 0.0398159 0.0411303 0.1225189 0.1316201 0.1779789 0.1839883 0.2467702 0.2533743 0.2831141 0.2836984 0.2913050 0.2919865 0.3951855 0.3991123 0.4893201 0.5007481 0.7675467 0.7756677 0.8385878 0.8425649 0.8744782 0.8853559 0.9637108 0.9755947 1.0498059 1.0589663 1.1469227 1.1571310 1.3374563 1.3414305 1.4086579 1.4780795 1.5322874 1.5741116 1.6292769 1.6411170 1.7230484 1.7478978 1.8000837 1.8197490 1.8650614 1.9035782 1.9820858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 794.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 230.021 Mflops Seclr4(Backtransform (CPU)) : 0.150 37.948 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.08000 0.48000 0.13333 283 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479416 -3.5474538 -3.5455162 -3.5450326 -3.5399900 -3.5398812 -2.9734561 -2.9734339 -2.1785525 -2.1785430 -2.1781857 -2.1781708 -2.1772358 -2.1772347 -2.1771401 -2.1771315 -2.1760155 -2.1760029 -0.4105994 -0.4036687 0.0362545 0.0381060 0.1271416 0.1352140 0.1779317 0.1840382 0.2466622 0.2531869 0.2811694 0.2821780 0.2912958 0.2919893 0.3997560 0.4059469 0.4909297 0.5016865 0.7449126 0.7583141 0.8321716 0.8341958 0.8783660 0.8875297 0.9614892 0.9798964 1.0770772 1.0826078 1.1519411 1.1692674 1.3365181 1.3431678 1.4117811 1.4778400 1.5288354 1.5551593 1.5900100 1.6104558 1.7175096 1.7399195 1.8145768 1.8355457 1.8888152 1.9293527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 692.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 440.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.48000 0.20000 284 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479410 -3.5474538 -3.5455160 -3.5450331 -3.5399910 -3.5398807 -2.9734561 -2.9734339 -2.1785420 -2.1785360 -2.1781776 -2.1781702 -2.1772465 -2.1772303 -2.1771241 -2.1771208 -2.1760116 -2.1759990 -0.4102783 -0.4037752 0.0317020 0.0338785 0.1334493 0.1401090 0.1778758 0.1841325 0.2465076 0.2528922 0.2786249 0.2798043 0.2912882 0.2919968 0.4076013 0.4156322 0.4935680 0.5031702 0.7172020 0.7324669 0.8266721 0.8305685 0.8707380 0.8768823 0.9769364 0.9983644 1.0970913 1.1053244 1.1677308 1.1929839 1.3326656 1.3418170 1.4173332 1.4766099 1.5220452 1.5364316 1.5514897 1.5910906 1.6808432 1.6980163 1.8566593 1.8830648 1.9183201 1.9539533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 763.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 234.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.48000 0.26667 285 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479408 -3.5474538 -3.5455157 -3.5450331 -3.5399910 -3.5398810 -2.9734560 -2.9734340 -2.1785418 -2.1785360 -2.1781740 -2.1781654 -2.1772461 -2.1772372 -2.1771274 -2.1771185 -2.1760117 -2.1760075 -0.4098890 -0.4039175 0.0271560 0.0293643 0.1401780 0.1452481 0.1778239 0.1842788 0.2463212 0.2525085 0.2759671 0.2770720 0.2912897 0.2920150 0.4179191 0.4268566 0.4971281 0.5051480 0.6888296 0.7038149 0.8231154 0.8272903 0.8593087 0.8627180 1.0014607 1.0230247 1.1081986 1.1184512 1.1975364 1.2257240 1.3231593 1.3348120 1.4253197 1.4733739 1.5111065 1.5147682 1.5381837 1.5747599 1.6421793 1.6530445 1.8951134 1.9168085 1.9460556 1.9650162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 786.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 232.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.324 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.08000 0.48000 0.33333 286 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479410 -3.5474541 -3.5455167 -3.5450336 -3.5399920 -3.5398821 -2.9734559 -2.9734340 -2.1785533 -2.1785398 -2.1781821 -2.1781744 -2.1772755 -2.1772561 -2.1771360 -2.1771238 -2.1760335 -2.1760222 -0.4094907 -0.4040796 0.0233208 0.0253112 0.1462817 0.1497371 0.1777815 0.1844690 0.2461331 0.2520828 0.2736083 0.2744694 0.2912906 0.2920333 0.4293880 0.4378337 0.5012117 0.5078078 0.6629762 0.6763161 0.8199212 0.8237212 0.8495739 0.8513964 1.0270301 1.0468506 1.1165746 1.1261768 1.2298002 1.2561568 1.3133052 1.3251082 1.4350681 1.4651995 1.4871605 1.5080796 1.5430296 1.5622252 1.6056460 1.6168687 1.8895900 1.9058040 1.9590959 1.9828792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 613 2 allocate phsc 0.0 MB dimensions 613 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2559.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 179.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 262.503 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.524 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.08000 0.48000 0.40000 287 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479413 -3.5474548 -3.5455168 -3.5450335 -3.5399921 -3.5398823 -2.9734559 -2.9734341 -2.1785547 -2.1785478 -2.1781852 -2.1781791 -2.1772825 -2.1772741 -2.1771324 -2.1771276 -2.1760252 -2.1760205 -0.4091558 -0.4042293 0.0206268 0.0222647 0.1509712 0.1529161 0.1777519 0.1846756 0.2459751 0.2517014 0.2718965 0.2724325 0.2912976 0.2920509 0.4400831 0.4462804 0.5046068 0.5116167 0.6428266 0.6534460 0.8168003 0.8202498 0.8421854 0.8457247 1.0477570 1.0648359 1.1257975 1.1340908 1.2441532 1.2633820 1.3211146 1.3315087 1.4440912 1.4507163 1.4622621 1.5082997 1.5445707 1.5601998 1.5782047 1.5948142 1.8539884 1.8745292 1.9870481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 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) : 0.2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1947.874 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 779.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 214.938 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.48000 0.46667 288 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5479423 -3.5474542 -3.5455171 -3.5450341 -3.5399913 -3.5398819 -2.9734558 -2.9734341 -2.1785585 -2.1785466 -2.1781945 -2.1781920 -2.1772867 -2.1772857 -2.1771405 -2.1771351 -2.1760156 -2.1760111 -0.4089612 -0.4043228 0.0192701 0.0206135 0.1537146 0.1543531 0.1777309 0.1848128 0.2458834 0.2514728 0.2710495 0.2712650 0.2913048 0.2920569 0.4474796 0.4500662 0.5063330 0.5151599 0.6317851 0.6395655 0.8148264 0.8178932 0.8386995 0.8434468 1.0587485 1.0741735 1.1350079 1.1402860 1.2397921 1.2550729 1.3411164 1.3517116 1.4308802 1.4405474 1.4562695 1.5053725 1.5371987 1.5654056 1.5717884 1.5839248 1.8317209 1.8520669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 712.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 136.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.12000 0.12000 0.00000 289 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5505776 -3.5492424 -3.5436656 -3.5423600 -3.5407329 -3.5391666 -2.9736348 -2.9733170 -2.1786546 -2.1785308 -2.1781275 -2.1780795 -2.1771995 -2.1771694 -2.1771516 -2.1770585 -2.1760357 -2.1760206 -0.4821844 -0.3928758 0.0130534 0.1016422 0.1187715 0.1448613 0.1845381 0.1847992 0.2274461 0.2783677 0.2976734 0.3173289 0.3343800 0.3392529 0.4071838 0.4847198 0.5104414 0.5170243 0.7136808 0.7573388 0.7737633 0.8388212 0.8696876 0.9134657 0.9373843 0.9853136 1.0464790 1.1410869 1.1449918 1.1729105 1.2301026 1.2708804 1.3619396 1.3866805 1.4827918 1.5151127 1.5692905 1.6174152 1.6192041 1.6720655 1.7134787 1.7837406 1.8193078 1.9288991 1.9426737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 695.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.06667 290 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505774 -3.5492426 -3.5436656 -3.5423600 -3.5407325 -3.5391679 -2.9736346 -2.9733172 -2.1786714 -2.1785347 -2.1781261 -2.1780684 -2.1771918 -2.1771750 -2.1771381 -2.1770505 -2.1760419 -2.1760131 -0.4817718 -0.3936579 0.0145541 0.1009431 0.1190102 0.1443491 0.1845264 0.1856315 0.2277873 0.2788591 0.2976967 0.3175839 0.3344504 0.3392462 0.4074279 0.4737822 0.5141916 0.5192309 0.7094384 0.7605225 0.7788121 0.8391443 0.8684360 0.9125900 0.9400974 0.9879453 1.0444183 1.1135098 1.1691141 1.1768400 1.2259977 1.2752138 1.3554781 1.3968964 1.4829115 1.5155191 1.5699296 1.5816988 1.6460026 1.6656001 1.7297771 1.7928295 1.8180417 1.9186574 1.9220135 1.9722358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 282.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 515.436 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.12000 0.13333 291 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505789 -3.5492435 -3.5436655 -3.5423604 -3.5407322 -3.5391720 -2.9736340 -2.9733177 -2.1786788 -2.1785323 -2.1781086 -2.1780760 -2.1772200 -2.1771889 -2.1771570 -2.1770942 -2.1760668 -2.1760415 -0.4805701 -0.3958951 0.0188971 0.0989233 0.1196561 0.1429906 0.1844897 0.1878971 0.2286961 0.2803918 0.2977795 0.3183076 0.3346468 0.3392375 0.4081662 0.4548338 0.5064615 0.5312479 0.7018437 0.7665547 0.7931486 0.8401286 0.8646980 0.9101185 0.9451816 0.9975527 1.0360894 1.0927126 1.1570919 1.2124909 1.2172935 1.2860759 1.3503059 1.4108869 1.4750393 1.5164670 1.5703687 1.5730011 1.6100658 1.7125117 1.7420497 1.7837955 1.8443903 1.8839417 1.8870233 1.9411093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 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)) : 1.400 209.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.12000 0.20000 292 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505787 -3.5492436 -3.5436660 -3.5423607 -3.5407307 -3.5391719 -2.9736332 -2.9733185 -2.1786765 -2.1785547 -2.1781089 -2.1780779 -2.1772182 -2.1771994 -2.1771614 -2.1770962 -2.1760673 -2.1760235 -0.4786939 -0.3992738 0.0256292 0.0957496 0.1206140 0.1412039 0.1844402 0.1910643 0.2298668 0.2830976 0.2979292 0.3193664 0.3349675 0.3392159 0.4094463 0.4348306 0.4956312 0.5386720 0.6981193 0.7718930 0.8147223 0.8419004 0.8583148 0.9065529 0.9481647 1.0086991 1.0278700 1.0819379 1.1355117 1.2111577 1.2493439 1.2979742 1.3537464 1.4147282 1.4579871 1.5164047 1.5807149 1.5853843 1.5873747 1.7369355 1.7450916 1.7544551 1.8372164 1.8663075 1.8847097 1.9317469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 134.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 364.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.12000 0.12000 0.26667 293 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505787 -3.5492426 -3.5436659 -3.5423607 -3.5407308 -3.5391717 -2.9736323 -2.9733194 -2.1786693 -2.1785592 -2.1781060 -2.1780659 -2.1772131 -2.1771816 -2.1771277 -2.1771016 -2.1760392 -2.1760117 -0.4763539 -0.4033067 0.0340598 0.0915724 0.1217326 0.1393876 0.1843913 0.1945146 0.2309680 0.2870392 0.2981087 0.3205357 0.3353660 0.3392000 0.4112826 0.4155455 0.4836658 0.5400689 0.7018421 0.7757512 0.8382424 0.8472323 0.8489352 0.9029700 0.9483192 0.9961183 1.0482081 1.0764204 1.1055347 1.2111474 1.2874280 1.3030171 1.3628698 1.4067166 1.4488906 1.5141757 1.5685720 1.6001804 1.6187178 1.7152503 1.7169031 1.7349492 1.8053069 1.8835071 1.8951269 1.9620357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1323.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 513.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.12000 0.33333 294 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505780 -3.5492416 -3.5436658 -3.5423606 -3.5407309 -3.5391715 -2.9736313 -2.9733203 -2.1786486 -2.1785573 -2.1780985 -2.1780635 -2.1772064 -2.1771524 -2.1771302 -2.1771168 -2.1760331 -2.1760073 -0.4738830 -0.4073662 0.0433469 0.0865068 0.1228564 0.1378187 0.1843521 0.1976824 0.2317693 0.2920908 0.2982860 0.3214173 0.3357773 0.3391822 0.3983658 0.4136166 0.4722717 0.5371095 0.7124759 0.7782378 0.8366031 0.8444113 0.8705921 0.9031081 0.9457608 0.9836749 1.0638816 1.0703446 1.0838374 1.2169809 1.2956980 1.3250867 1.3605032 1.4086636 1.4579702 1.5116449 1.5595497 1.6135772 1.6503337 1.6713846 1.6782745 1.7213151 1.7997395 1.8707152 1.9258154 1.9723318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 524.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 540.684 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.0 K= 0.12000 0.12000 0.40000 295 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505782 -3.5492417 -3.5436659 -3.5423628 -3.5407312 -3.5391717 -2.9736306 -2.9733209 -2.1786465 -2.1785614 -2.1781052 -2.1780913 -2.1772168 -2.1771569 -2.1771349 -2.1771077 -2.1760395 -2.1760216 -0.4717472 -0.4107236 0.0525113 0.0807335 0.1237929 0.1366803 0.1843141 0.2000925 0.2322118 0.2975604 0.2984310 0.3215611 0.3361317 0.3391591 0.3849763 0.4161181 0.4630187 0.5329295 0.7265079 0.7794552 0.8228561 0.8467483 0.8828998 0.9217030 0.9413051 0.9779137 1.0325688 1.0610854 1.1082524 1.2276901 1.2794585 1.3307842 1.3741014 1.4271998 1.4820021 1.5096461 1.5498055 1.6083946 1.6220689 1.6251404 1.6995505 1.7330933 1.8052949 1.8589824 1.9018856 1.9394721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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) : 0.1 64 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)) : 0.890 323.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.12000 0.46667 296 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505786 -3.5492422 -3.5436663 -3.5423628 -3.5407311 -3.5391718 -2.9736302 -2.9733213 -2.1786479 -2.1785665 -2.1781110 -2.1780962 -2.1771928 -2.1771578 -2.1771262 -2.1771117 -2.1760308 -2.1760171 -0.4704823 -0.4126503 0.0598832 0.0752524 0.1243333 0.1360864 0.1842993 0.2013922 0.2323852 0.2985093 0.3016677 0.3210160 0.3363329 0.3391450 0.3774477 0.4179362 0.4576081 0.5301624 0.7378591 0.7794955 0.8124085 0.8480952 0.8835152 0.9379960 0.9556107 0.9763642 0.9941963 1.0582811 1.1251438 1.2422067 1.2608501 1.3162454 1.4046644 1.4412277 1.5079698 1.5096919 1.5387976 1.5853404 1.5920320 1.6012191 1.7280168 1.7543839 1.8108242 1.8530494 1.8714491 1.9065610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 741.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 231.099 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.16000 0.00000 297 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505880 -3.5488422 -3.5440696 -3.5423604 -3.5406863 -3.5392112 -2.9736219 -2.9733224 -2.1786540 -2.1785159 -2.1781114 -2.1781003 -2.1772036 -2.1771707 -2.1771698 -2.1770496 -2.1760322 -2.1760174 -0.4768746 -0.3914086 0.0195511 0.1046587 0.1121307 0.1469058 0.1698058 0.1879777 0.2248923 0.2794454 0.2957867 0.3088061 0.3290202 0.3355978 0.4093422 0.4815591 0.4875171 0.5136613 0.7326159 0.7533442 0.7786146 0.8623816 0.8860059 0.9306683 0.9461585 0.9602277 1.0162094 1.1218057 1.1476486 1.1806973 1.2287897 1.3026470 1.3478323 1.3854228 1.4752693 1.5331412 1.5759389 1.6036267 1.6302355 1.6998015 1.7379497 1.8165191 1.8168797 1.9430104 1.9697734 1.9872297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 423.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.16000 0.06667 298 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505886 -3.5488423 -3.5440694 -3.5423601 -3.5406859 -3.5392115 -2.9736217 -2.9733226 -2.1786671 -2.1785201 -2.1781122 -2.1780935 -2.1772140 -2.1771699 -2.1771682 -2.1770699 -2.1760325 -2.1760182 -0.4764711 -0.3921478 0.0208966 0.1032627 0.1131166 0.1462445 0.1708137 0.1879644 0.2251996 0.2797482 0.2959480 0.3090593 0.3290635 0.3355914 0.4095835 0.4676806 0.4949412 0.5160951 0.7246411 0.7613019 0.7817206 0.8617894 0.8834534 0.9304394 0.9471090 0.9657501 1.0142436 1.1059765 1.1681262 1.1761304 1.2254740 1.3057389 1.3451106 1.3926420 1.4755373 1.5325411 1.5682494 1.5957143 1.6500954 1.6805755 1.7587135 1.8020649 1.8313371 1.9309084 1.9592684 1.9676576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 440.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.16000 0.13333 299 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505887 -3.5488428 -3.5440691 -3.5423602 -3.5406856 -3.5392141 -2.9736212 -2.9733231 -2.1786613 -2.1785221 -2.1781105 -2.1780875 -2.1772188 -2.1771920 -2.1771632 -2.1770823 -2.1760553 -2.1760356 -0.4752965 -0.3942646 0.0247883 0.1000814 0.1151042 0.1446049 0.1734313 0.1879187 0.2260042 0.2806932 0.2964139 0.3097925 0.3291905 0.3355823 0.4103269 0.4498125 0.4921565 0.5249867 0.7122107 0.7754918 0.7901894 0.8591134 0.8789220 0.9291485 0.9445014 0.9831989 1.0102439 1.0874628 1.1615258 1.1990232 1.2210965 1.3129633 1.3415804 1.4072891 1.4708363 1.5323075 1.5670512 1.5909407 1.6283195 1.7105080 1.7711752 1.7775033 1.8610528 1.8998962 1.9196340 1.9558982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 775.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 243.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.16000 0.20000 300 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505890 -3.5488429 -3.5440693 -3.5423604 -3.5406837 -3.5392145 -2.9736204 -2.9733238 -2.1786569 -2.1785286 -2.1781029 -2.1780916 -2.1772184 -2.1771908 -2.1771654 -2.1770921 -2.1760337 -2.1760161 -0.4734621 -0.3974683 0.0308146 0.0959747 0.1172790 0.1426128 0.1768963 0.1878567 0.2270115 0.2823365 0.2972221 0.3109510 0.3293967 0.3355589 0.4116161 0.4319684 0.4826466 0.5335004 0.7036936 0.7861535 0.8076307 0.8521841 0.8762708 0.9271853 0.9387269 0.9903070 1.0225478 1.0737926 1.1376380 1.2106812 1.2416451 1.3180882 1.3433850 1.4169603 1.4635216 1.5354790 1.5740558 1.5955356 1.6042525 1.7352800 1.7469356 1.7812088 1.8425651 1.8859146 1.9096433 1.9590367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 929.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 90.231 Mflops Seclr4(Backtransform (CPU)) : 0.150 38.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.6 K= 0.12000 0.16000 0.26667 301 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505891 -3.5488421 -3.5440693 -3.5423606 -3.5406839 -3.5392150 -2.9736195 -2.9733246 -2.1786414 -2.1785350 -2.1780916 -2.1780851 -2.1772208 -2.1771656 -2.1771554 -2.1771060 -2.1760275 -2.1760048 -0.4711739 -0.4013030 0.0383583 0.0911842 0.1194058 0.1407122 0.1805249 0.1877981 0.2279028 0.2845613 0.2984223 0.3124142 0.3296543 0.3355362 0.4132050 0.4154608 0.4710877 0.5372976 0.7030151 0.7916268 0.8317887 0.8416098 0.8759835 0.9252526 0.9322624 0.9835451 1.0457849 1.0698967 1.1071194 1.2128460 1.2765414 1.3149981 1.3530292 1.4138418 1.4658678 1.5368235 1.5766524 1.5895090 1.6233003 1.7011139 1.7452111 1.7615528 1.8186240 1.8967017 1.9104799 1.9820742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 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)) : 0.260 810.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 460.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.16000 0.33333 302 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505888 -3.5488416 -3.5440692 -3.5423606 -3.5406840 -3.5392144 -2.9736186 -2.9733255 -2.1786358 -2.1785389 -2.1780878 -2.1780832 -2.1772105 -2.1771504 -2.1771372 -2.1771065 -2.1760201 -2.1760110 -0.4687561 -0.4051742 0.0466941 0.0857838 0.1213377 0.1391455 0.1837798 0.1877537 0.2284704 0.2869580 0.3001208 0.3140001 0.3299306 0.3355118 0.4001968 0.4161808 0.4596809 0.5364997 0.7109472 0.7947978 0.8216181 0.8636403 0.8775172 0.9238803 0.9273570 0.9778846 1.0413413 1.0739282 1.0958882 1.2186798 1.2910649 1.3214249 1.3660562 1.4045731 1.4835573 1.5326203 1.5619619 1.6018257 1.6506307 1.6718695 1.7091286 1.7334058 1.8240215 1.8954381 1.9225597 1.9679327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 403.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 200.795 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.12000 0.16000 0.40000 303 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505894 -3.5488420 -3.5440697 -3.5423603 -3.5406848 -3.5392149 -2.9736180 -2.9733261 -2.1786310 -2.1785480 -2.1780918 -2.1780879 -2.1772177 -2.1771636 -2.1771465 -2.1771024 -2.1760300 -2.1760217 -0.4666647 -0.4083853 0.0550424 0.0798688 0.1228477 0.1380386 0.1862225 0.1877245 0.2287052 0.2888767 0.3021441 0.3154531 0.3301621 0.3354899 0.3886463 0.4192258 0.4499679 0.5336228 0.7251945 0.7953943 0.8032157 0.8758982 0.8935681 0.9234413 0.9284576 0.9750452 1.0221453 1.0487180 1.1255438 1.2284082 1.2755344 1.3326097 1.3819239 1.4133533 1.5060878 1.5289416 1.5404169 1.6096190 1.6352891 1.6562428 1.6925743 1.7379440 1.8348960 1.8725807 1.8973122 1.9652697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 518.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 112.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 3.0 K= 0.12000 0.16000 0.46667 304 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505895 -3.5488420 -3.5440697 -3.5423606 -3.5406844 -3.5392149 -2.9736176 -2.9733265 -2.1786291 -2.1785586 -2.1780935 -2.1780880 -2.1771983 -2.1771613 -2.1771242 -2.1771111 -2.1760239 -2.1760064 -0.4654252 -0.4102315 0.0621605 0.0741262 0.1236931 0.1374698 0.1875323 0.1877119 0.2287608 0.2898770 0.3036624 0.3164040 0.3302892 0.3354722 0.3821025 0.4218806 0.4437647 0.5314093 0.7402730 0.7828092 0.7989900 0.8768561 0.9053275 0.9223941 0.9470963 0.9735731 0.9930681 1.0393142 1.1451344 1.2413579 1.2578688 1.3233219 1.4108560 1.4256002 1.5035779 1.5203392 1.5517398 1.6084280 1.6107033 1.6225923 1.7180098 1.7540771 1.8428842 1.8449420 1.8796419 1.9442209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 195.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 175.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.12000 0.20000 0.00000 305 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505348 -3.5484054 -3.5445114 -3.5424259 -3.5406272 -3.5392665 -2.9736060 -2.9733295 -2.1786393 -2.1785187 -2.1781205 -2.1781130 -2.1772386 -2.1771867 -2.1771585 -2.1770877 -2.1760297 -2.1760153 -0.4702606 -0.3898648 0.0275485 0.1042869 0.1068475 0.1493037 0.1537313 0.1925971 0.2216361 0.2806289 0.2890657 0.3048927 0.3240072 0.3309445 0.4126447 0.4639458 0.4744524 0.5129610 0.7430796 0.7481491 0.7915920 0.8773956 0.9189107 0.9216023 0.9468315 0.9768358 0.9877308 1.0976498 1.1527712 1.1840299 1.2135432 1.3292533 1.3369158 1.4001562 1.4796310 1.5451105 1.5687488 1.5897653 1.6636585 1.7349740 1.7634196 1.8072632 1.8571218 1.9337343 1.9575254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 228.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.830 59.926 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.408 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 5.9 K= 0.12000 0.20000 0.06667 306 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505344 -3.5484053 -3.5445120 -3.5424257 -3.5406274 -3.5392661 -2.9736058 -2.9733297 -2.1786435 -2.1785195 -2.1781201 -2.1781065 -2.1772272 -2.1771834 -2.1771656 -2.1770736 -2.1760300 -2.1760162 -0.4698706 -0.3905482 0.0286494 0.1016367 0.1091872 0.1479347 0.1555045 0.1925687 0.2219103 0.2802062 0.2899181 0.3050311 0.3240511 0.3309376 0.4128938 0.4534625 0.4811641 0.5138293 0.7299061 0.7612502 0.7937239 0.8727075 0.9146771 0.9228891 0.9570690 0.9732910 0.9896329 1.0915521 1.1634539 1.1789546 1.2103796 1.3290861 1.3459054 1.3968312 1.4805726 1.5374681 1.5749987 1.5931718 1.6693273 1.7088631 1.7872716 1.7947671 1.8655796 1.9420532 1.9488579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 357.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.030 41.378 Mflops Seclr4(Backtransform (CPU)) : 0.150 38.656 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 7.8 K= 0.12000 0.20000 0.13333 307 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505344 -3.5484055 -3.5445119 -3.5424258 -3.5406269 -3.5392671 -2.9736053 -2.9733301 -2.1786458 -2.1785285 -2.1781190 -2.1781011 -2.1772177 -2.1771744 -2.1771648 -2.1770820 -2.1760254 -2.1760125 -0.4687345 -0.3925080 0.0318288 0.0976219 0.1122981 0.1458082 0.1587660 0.1925031 0.2226317 0.2793827 0.2920473 0.3054409 0.3241713 0.3309207 0.4136281 0.4385858 0.4824269 0.5189777 0.7146482 0.7785252 0.7989249 0.8619467 0.9101771 0.9223382 0.9586978 0.9848562 0.9948232 1.0799649 1.1626038 1.1883260 1.2062889 1.3318623 1.3560160 1.3970081 1.4797458 1.5360186 1.5839535 1.5919859 1.6556305 1.7172568 1.7535590 1.8183832 1.8840054 1.9207214 1.9591443 1.9694196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 150.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.890 42.219 Mflops Seclr4(Backtransform (CPU)) : 0.270 21.476 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.2, HORB = 0.0, DIAG = 8.6 K= 0.12000 0.20000 0.20000 308 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505347 -3.5484055 -3.5445120 -3.5424261 -3.5406251 -3.5392689 -2.9736046 -2.9733308 -2.1786277 -2.1785438 -2.1781165 -2.1781016 -2.1772169 -2.1771797 -2.1771694 -2.1770984 -2.1760361 -2.1760067 -0.4669605 -0.3954820 0.0367419 0.0930875 0.1154118 0.1438670 0.1623673 0.1924182 0.2235253 0.2787361 0.2948863 0.3061105 0.3243655 0.3308912 0.4148849 0.4241836 0.4752032 0.5270566 0.7026636 0.7955827 0.8085991 0.8479489 0.9068785 0.9192783 0.9513231 0.9890484 1.0198164 1.0702005 1.1394141 1.2026420 1.2210629 1.3305427 1.3554809 1.4117522 1.4823088 1.5388654 1.5830834 1.5996827 1.6299884 1.7167392 1.7558927 1.8203897 1.8638853 1.9136202 1.9445757 1.9779070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.8 Wall Time for VxV (hns) : 0.1 64 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)) : 2.950 97.140 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 5.9, HORB = 0.0, DIAG = 3.2 K= 0.12000 0.20000 0.26667 309 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505346 -3.5484053 -3.5445118 -3.5424255 -3.5406252 -3.5392689 -2.9736038 -2.9733316 -2.1786138 -2.1785377 -2.1781100 -2.1781056 -2.1772217 -2.1771782 -2.1771623 -2.1770957 -2.1760265 -2.1760027 -0.4647467 -0.3990535 0.0428916 0.0881008 0.1184641 0.1422452 0.1658886 0.1923409 0.2242842 0.2784960 0.2980422 0.3070254 0.3246187 0.3308636 0.4112873 0.4167055 0.4642710 0.5328975 0.6978286 0.8028949 0.8252020 0.8360754 0.9052390 0.9137061 0.9479973 0.9891128 1.0306016 1.0802395 1.1117338 1.2059185 1.2516687 1.3176226 1.3640226 1.4205583 1.4929902 1.5420313 1.5756719 1.6094781 1.6210211 1.6896890 1.7770320 1.7902501 1.8449699 1.9088637 1.9381889 1.9755786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 737.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 97.647 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.869 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.1, HORB = 0.0, DIAG = 3.4 K= 0.12000 0.20000 0.33333 310 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505348 -3.5484051 -3.5445117 -3.5424254 -3.5406255 -3.5392692 -2.9736030 -2.9733323 -2.1786100 -2.1785427 -2.1781054 -2.1780924 -2.1772315 -2.1771626 -2.1771561 -2.1771074 -2.1760230 -2.1760033 -0.4624064 -0.4026736 0.0497336 0.0827024 0.1212582 0.1409877 0.1689675 0.1922843 0.2247200 0.2786359 0.3010977 0.3081755 0.3248878 0.3308340 0.4006034 0.4191638 0.4526737 0.5345771 0.7022373 0.8019568 0.8114012 0.8606384 0.9053182 0.9081342 0.9476106 0.9901391 1.0184382 1.0813299 1.1127399 1.2122703 1.2698600 1.3124217 1.3794197 1.4131917 1.5081156 1.5450724 1.5663693 1.6088938 1.6382231 1.6713860 1.7523087 1.7572698 1.8568877 1.8877703 1.9492109 1.9562381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.8 Wall Time for VxV (hns) : 0.6 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 475.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 305.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 76.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 7.0, HORB = 0.0, DIAG = 4.6 K= 0.12000 0.20000 0.40000 311 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505355 -3.5484053 -3.5445120 -3.5424254 -3.5406267 -3.5392691 -2.9736024 -2.9733329 -2.1786074 -2.1785535 -2.1781007 -2.1780894 -2.1772147 -2.1771622 -2.1771485 -2.1771140 -2.1760311 -2.1760141 -0.4603803 -0.4056873 0.0567662 0.0769210 0.1234630 0.1401255 0.1712585 0.1922497 0.2248446 0.2789520 0.3034310 0.3094998 0.3251224 0.3308171 0.3928053 0.4224366 0.4421668 0.5334292 0.7151311 0.7812238 0.8104357 0.8878626 0.9033004 0.9089702 0.9470482 0.9932019 1.0026204 1.0527956 1.1445492 1.2216269 1.2607286 1.3270833 1.3855740 1.4167667 1.5027574 1.5446635 1.5689105 1.6250709 1.6453397 1.6585757 1.7106540 1.7529750 1.8456506 1.8712934 1.9334314 1.9867101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1404.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 92.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.710 59.631 Mflops Seclr4(Backtransform (CPU)) : 0.100 56.644 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.0, HORB = 0.0, DIAG = 7.1 K= 0.12000 0.20000 0.46667 312 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505355 -3.5484053 -3.5445119 -3.5424251 -3.5406259 -3.5392691 -2.9736020 -2.9733332 -2.1786055 -2.1785546 -2.1780975 -2.1780886 -2.1772036 -2.1771628 -2.1771265 -2.1771031 -2.1760200 -2.1760073 -0.4591783 -0.4074248 0.0634651 0.0709426 0.1246958 0.1396875 0.1724834 0.1922357 0.2248338 0.2791973 0.3046009 0.3105379 0.3252686 0.3308121 0.3886303 0.4267449 0.4338747 0.5320014 0.7339186 0.7574554 0.8111942 0.8989139 0.9037508 0.9217303 0.9428174 0.9859074 1.0034243 1.0308216 1.1656639 1.2328472 1.2460519 1.3294065 1.3986227 1.4217066 1.4986228 1.5222983 1.5999519 1.6298883 1.6309206 1.6606341 1.6925842 1.7570180 1.8167813 1.8754546 1.9244668 1.9869043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 519.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.870 116.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 75.165 Mflops Seclr4(Backtransform (CPU)) : 0.740 7.713 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 6.6 K= 0.12000 0.24000 0.00000 313 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504167 -3.5479389 -3.5449857 -3.5425537 -3.5405577 -3.5393316 -2.9735876 -2.9733384 -2.1786115 -2.1785255 -2.1781311 -2.1781268 -2.1772481 -2.1771982 -2.1771468 -2.1770914 -2.1760353 -2.1760050 -0.4625124 -0.3885006 0.0365724 0.0959703 0.1048150 0.1411979 0.1520910 0.1983208 0.2176694 0.2807292 0.2817724 0.3021969 0.3199434 0.3254053 0.4169205 0.4434034 0.4637343 0.5116572 0.7384209 0.7605881 0.8027829 0.8857874 0.8986460 0.9456206 0.9626826 0.9707274 0.9998500 1.0774158 1.1554239 1.1912945 1.1943412 1.3058342 1.3596376 1.4323260 1.4903604 1.5325906 1.5663345 1.6088000 1.7022703 1.7676862 1.7809603 1.7994864 1.8910863 1.9085989 1.9616834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 667.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 918.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 143.316 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.1, HORB = 0.0, DIAG = 2.5 K= 0.12000 0.24000 0.06667 314 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504166 -3.5479389 -3.5449862 -3.5425538 -3.5405581 -3.5393313 -2.9735874 -2.9733386 -2.1786193 -2.1785224 -2.1781371 -2.1781275 -2.1772457 -2.1772050 -2.1771556 -2.1770937 -2.1760345 -2.1760062 -0.4621407 -0.3891152 0.0372717 0.0944718 0.1062872 0.1414386 0.1522451 0.1982807 0.2179181 0.2780366 0.2847457 0.3022735 0.3199963 0.3253943 0.4171517 0.4363334 0.4694520 0.5113610 0.7287975 0.7702082 0.8039495 0.8754794 0.8989114 0.9510334 0.9644933 0.9721829 1.0013008 1.0772128 1.1602996 1.1819480 1.1956803 1.3143767 1.3630231 1.4196971 1.4920606 1.5329836 1.5797668 1.6069415 1.7034253 1.7363621 1.7709372 1.8243838 1.9068044 1.9183071 1.9549775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 5.7 Wall Time for VxV (hns) : 0.5 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.760 78.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 132.110 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.8, HORB = 0.0, DIAG = 5.0 K= 0.12000 0.24000 0.13333 315 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504159 -3.5479383 -3.5449860 -3.5425535 -3.5405573 -3.5393318 -2.9735870 -2.9733390 -2.1786026 -2.1785218 -2.1781309 -2.1781175 -2.1772260 -2.1771876 -2.1771455 -2.1770790 -2.1760237 -2.1759931 -0.4610581 -0.3908802 0.0392962 0.0911348 0.1095823 0.1419812 0.1527903 0.1981871 0.2185743 0.2752918 0.2883533 0.3024836 0.3201575 0.3253719 0.4177753 0.4247651 0.4748677 0.5128437 0.7129258 0.7872118 0.8071002 0.8583069 0.8951698 0.9428918 0.9736008 0.9874964 1.0060410 1.0758307 1.1648302 1.1749475 1.1946404 1.3298076 1.3733676 1.3959639 1.4957712 1.5439777 1.5833459 1.6136215 1.6865317 1.7280471 1.7423088 1.8555844 1.9140923 1.9432682 1.9534062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.3 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 92.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 124.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 144.480 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.4, HORB = 0.0, DIAG = 4.8 K= 0.12000 0.24000 0.20000 316 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504163 -3.5479388 -3.5449858 -3.5425536 -3.5405557 -3.5393336 -2.9735863 -2.9733396 -2.1785914 -2.1785237 -2.1781285 -2.1781155 -2.1772234 -2.1771971 -2.1771529 -2.1770976 -2.1760307 -2.1759885 -0.4593676 -0.3935674 0.0424453 0.0869498 0.1137307 0.1424479 0.1538224 0.1980720 0.2193857 0.2730457 0.2920220 0.3027943 0.3203967 0.3253392 0.4136363 0.4192535 0.4720103 0.5189549 0.6984432 0.8038745 0.8138959 0.8398496 0.8906814 0.9317598 0.9771499 0.9941888 1.0264519 1.0768731 1.1448584 1.1910128 1.2003917 1.3307186 1.3724815 1.4032947 1.5047198 1.5503912 1.5744394 1.6258319 1.6548695 1.7082880 1.7674963 1.8531629 1.8994953 1.9407310 1.9678519 1.9951100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 537.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.830 41.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 6.3, HORB = 0.0, DIAG = 7.3 K= 0.12000 0.24000 0.26667 317 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504166 -3.5479391 -3.5449855 -3.5425536 -3.5405558 -3.5393337 -2.9735856 -2.9733403 -2.1785874 -2.1785374 -2.1781227 -2.1781108 -2.1772216 -2.1771909 -2.1771502 -2.1770959 -2.1760309 -2.1759985 -0.4572578 -0.3968083 0.0464499 0.0822595 0.1182591 0.1426431 0.1552588 0.1979792 0.2200734 0.2714010 0.2955136 0.3031539 0.3206852 0.3253004 0.4053132 0.4205640 0.4631779 0.5262522 0.6895567 0.8058082 0.8220867 0.8336654 0.8894612 0.9225653 0.9769580 0.9935191 1.0376563 1.0962776 1.1214077 1.1956694 1.2243258 1.3124192 1.3790646 1.4232024 1.5119086 1.5424451 1.5815003 1.6242236 1.6404806 1.6914123 1.8019885 1.8195674 1.8794308 1.9159828 1.9452787 1.9976522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.890 56.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.850 75.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 7.8 K= 0.12000 0.24000 0.33333 318 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504171 -3.5479392 -3.5449864 -3.5425543 -3.5405567 -3.5393341 -2.9735848 -2.9733410 -2.1785993 -2.1785398 -2.1781204 -2.1781165 -2.1772379 -2.1771896 -2.1771557 -2.1771119 -2.1760316 -2.1760088 -0.4550267 -0.4001088 0.0510391 0.0772593 0.1225989 0.1426307 0.1567610 0.1979098 0.2204575 0.2703609 0.2985611 0.3034735 0.3209599 0.3252663 0.3998935 0.4220641 0.4524245 0.5307736 0.6893361 0.7881188 0.8188567 0.8545384 0.8933913 0.9163455 0.9690482 0.9974932 1.0350827 1.0950099 1.1304741 1.2020890 1.2429890 1.3010298 1.3911329 1.4238991 1.5037444 1.5597910 1.5822503 1.6228961 1.6454667 1.6774031 1.7857464 1.7969169 1.8698663 1.8847865 1.9542672 1.9940974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1206.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 417.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 85.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 4.0 K= 0.12000 0.24000 0.40000 319 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504175 -3.5479391 -3.5449863 -3.5425540 -3.5405567 -3.5393343 -2.9735843 -2.9733415 -2.1785923 -2.1785442 -2.1781180 -2.1781127 -2.1772364 -2.1771835 -2.1771544 -2.1771148 -2.1760296 -2.1760044 -0.4530934 -0.4028690 0.0559685 0.0721076 0.1260525 0.1425779 0.1579599 0.1978760 0.2205585 0.2698323 0.3008756 0.3036672 0.3211732 0.3252647 0.3974887 0.4233323 0.4426654 0.5320142 0.6982124 0.7640465 0.8198973 0.8702060 0.9016273 0.9148089 0.9577331 1.0048328 1.0309906 1.0683451 1.1628798 1.2115824 1.2405029 1.3138202 1.3894584 1.4170802 1.4943903 1.5711144 1.5982610 1.6321698 1.6535602 1.6649861 1.7481461 1.7769985 1.8295718 1.9015373 1.9696316 1.9990754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1003.071 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 196.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 104.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.795 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 3.8 K= 0.12000 0.24000 0.46667 320 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504170 -3.5479387 -3.5449862 -3.5425535 -3.5405566 -3.5393338 -2.9735840 -2.9733418 -2.1785868 -2.1785431 -2.1781099 -2.1781062 -2.1771996 -2.1771733 -2.1771365 -2.1771012 -2.1760135 -2.1760047 -0.4519453 -0.4044660 0.0608821 0.0670982 0.1279696 0.1425615 0.1586119 0.1978670 0.2205313 0.2696378 0.3022053 0.3036694 0.3212944 0.3252725 0.3970913 0.4239931 0.4366641 0.5317902 0.7130150 0.7417289 0.8206484 0.8774571 0.9058359 0.9212000 0.9479631 1.0127100 1.0307508 1.0458045 1.1836547 1.2219587 1.2299375 1.3300355 1.3853227 1.4024290 1.5047310 1.5493340 1.6310078 1.6452758 1.6603457 1.6696877 1.7010423 1.7632384 1.8144049 1.9006580 1.9770886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.5 Wall Time for VxV (hns) : 0.5 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 603.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 238.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.330 45.725 Mflops Seclr4(Backtransform (CPU)) : 0.050 113.778 Mflops TIME HAMILT (CPU) = 0.5, HNS = 5.6, HORB = 0.0, DIAG = 7.4 K= 0.12000 0.28000 0.00000 321 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5502357 -3.5474499 -3.5454839 -3.5427430 -3.5404787 -3.5394064 -2.9735671 -2.9733492 -2.1785928 -2.1785004 -2.1781359 -2.1781339 -2.1772593 -2.1772151 -2.1771432 -2.1770957 -2.1760210 -2.1760044 -0.4538480 -0.3876183 0.0454819 0.0886425 0.0946712 0.1371795 0.1552932 0.2050199 0.2130278 0.2729444 0.2827226 0.2984170 0.3168562 0.3191568 0.4217988 0.4262942 0.4508951 0.5093390 0.7398764 0.7701514 0.8124442 0.8815779 0.8879966 0.9423708 0.9485261 1.0064734 1.0209195 1.0670944 1.1528571 1.1825108 1.2101666 1.2817995 1.3669005 1.4765152 1.4865049 1.5288609 1.5746161 1.6446551 1.7374668 1.7766612 1.7963978 1.8121897 1.8580127 1.9122674 1.9719358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 737.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 92.876 Mflops Seclr4(Backtransform (CPU)) : 0.100 56.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 3.5 K= 0.12000 0.28000 0.06667 322 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502357 -3.5474495 -3.5454838 -3.5427430 -3.5404782 -3.5394059 -2.9735669 -2.9733493 -2.1785844 -2.1785055 -2.1781384 -2.1781280 -2.1772510 -2.1772043 -2.1771323 -2.1770873 -2.1760095 -2.1759814 -0.4535009 -0.3881509 0.0454924 0.0866622 0.0972904 0.1375632 0.1551820 0.2049567 0.2132698 0.2718287 0.2839010 0.2984665 0.3169150 0.3191460 0.4208536 0.4220811 0.4567647 0.5085513 0.7296794 0.7804512 0.8129211 0.8696256 0.8858257 0.9439702 0.9564497 1.0085167 1.0224731 1.0699051 1.1523747 1.1796895 1.2085800 1.2921300 1.3675953 1.4439795 1.5062043 1.5361176 1.5839511 1.6420756 1.7297853 1.7616096 1.7658784 1.8473413 1.8840934 1.9129233 1.9734261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.680 81.812 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 88.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.8, HORB = 0.0, DIAG = 6.0 K= 0.12000 0.28000 0.13333 323 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502362 -3.5474498 -3.5454843 -3.5427431 -3.5404788 -3.5394068 -2.9735665 -2.9733497 -2.1785912 -2.1785082 -2.1781475 -2.1781342 -2.1772485 -2.1772136 -2.1771458 -2.1770986 -2.1760190 -2.1759864 -0.4524908 -0.3896846 0.0456341 0.0831224 0.1026241 0.1385719 0.1548604 0.2048021 0.2138924 0.2694791 0.2864010 0.2985738 0.3170714 0.3191117 0.4118342 0.4228110 0.4658493 0.5075889 0.7120631 0.7978802 0.8147254 0.8490962 0.8800162 0.9348329 0.9756513 1.0155335 1.0285246 1.0774759 1.1517454 1.1773048 1.2033304 1.3149034 1.3695292 1.4082208 1.5207327 1.5501371 1.5880621 1.6471599 1.6972718 1.7392954 1.7627223 1.8782002 1.9145814 1.9285690 1.9790371 1.9987750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1206.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 355.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.940 58.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 5.6 K= 0.12000 0.28000 0.20000 324 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502365 -3.5474500 -3.5454840 -3.5427426 -3.5404763 -3.5394086 -2.9735660 -2.9733502 -2.1785859 -2.1785050 -2.1781394 -2.1781293 -2.1772363 -2.1772128 -2.1771426 -2.1771032 -2.1760246 -2.1759867 -0.4509134 -0.3920280 0.0461543 0.0790471 0.1093180 0.1398957 0.1543557 0.2046468 0.2146612 0.2670118 0.2891330 0.2987017 0.3172870 0.3190716 0.4043445 0.4239178 0.4693309 0.5103491 0.6949031 0.8068973 0.8225854 0.8310708 0.8753472 0.9261967 0.9751148 1.0264825 1.0460225 1.0897263 1.1494549 1.1811732 1.1986759 1.3233463 1.3769092 1.3945752 1.5299963 1.5566312 1.5781847 1.6591925 1.6647826 1.7269515 1.7832670 1.8722516 1.9211724 1.9431416 1.9687475 1.9849230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 562.195 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 175.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.430 65.991 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.361 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.1, HORB = 0.0, DIAG = 6.0 K= 0.12000 0.28000 0.26667 325 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502358 -3.5474501 -3.5454845 -3.5427430 -3.5404772 -3.5394086 -2.9735653 -2.9733509 -2.1785845 -2.1785170 -2.1781392 -2.1781250 -2.1772327 -2.1772251 -2.1771512 -2.1771021 -2.1760313 -2.1760037 -0.4489453 -0.3948690 0.0472585 0.0746427 0.1166721 0.1412373 0.1536541 0.2045336 0.2153165 0.2648773 0.2915644 0.2987486 0.3174790 0.3190358 0.3999532 0.4250888 0.4649250 0.5176107 0.6818922 0.7936643 0.8240272 0.8368900 0.8782257 0.9199447 0.9633528 1.0320727 1.0636343 1.1141930 1.1381580 1.1891737 1.2041848 1.3042168 1.3893829 1.4125945 1.5091217 1.5686844 1.5756262 1.6488506 1.6657818 1.7166606 1.8185577 1.8386835 1.8972947 1.9376130 1.9442885 1.9644971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 445.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 114.074 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 3.1 K= 0.12000 0.28000 0.33333 326 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502357 -3.5474502 -3.5454846 -3.5427433 -3.5404772 -3.5394082 -2.9735647 -2.9733514 -2.1785862 -2.1785309 -2.1781403 -2.1781242 -2.1772129 -2.1772036 -2.1771504 -2.1771112 -2.1760282 -2.1759995 -0.4468633 -0.3977780 0.0490184 0.0701575 0.1238240 0.1424881 0.1526245 0.2044809 0.2157038 0.2632936 0.2935225 0.2986059 0.3176115 0.3190235 0.3992618 0.4256738 0.4566574 0.5248000 0.6762442 0.7706177 0.8256604 0.8447258 0.8889002 0.9169133 0.9513785 1.0350317 1.0707017 1.1193610 1.1488571 1.1949311 1.2178215 1.2897097 1.3955252 1.4275528 1.4865713 1.5685460 1.5934607 1.6517868 1.6637935 1.7074136 1.7960942 1.8307298 1.8852804 1.9065563 1.9481412 1.9613338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 641.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 97.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 3.4 K= 0.12000 0.28000 0.40000 327 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502360 -3.5474499 -3.5454846 -3.5427434 -3.5404777 -3.5394082 -2.9735642 -2.9733519 -2.1785827 -2.1785223 -2.1781510 -2.1781372 -2.1772256 -2.1771966 -2.1771548 -2.1771159 -2.1760277 -2.1760048 -0.4450585 -0.4002243 0.0512894 0.0659598 0.1296887 0.1438503 0.1510713 0.2044741 0.2158244 0.2623009 0.2949663 0.2982249 0.3176812 0.3190314 0.4020433 0.4244088 0.4488199 0.5290230 0.6792298 0.7471783 0.8275090 0.8501396 0.8968526 0.9141990 0.9499243 1.0346474 1.0735493 1.1002246 1.1782262 1.2054955 1.2195699 1.2984543 1.3886582 1.4103789 1.4930990 1.5832913 1.6119977 1.6309611 1.6772268 1.7083836 1.7501146 1.8173158 1.8537671 1.9167884 1.9546829 1.9776069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 548.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 121.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 2.9 K= 0.12000 0.28000 0.46667 328 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502364 -3.5474500 -3.5454848 -3.5427434 -3.5404785 -3.5394086 -2.9735639 -2.9733522 -2.1785806 -2.1785261 -2.1781495 -2.1781345 -2.1772432 -2.1771988 -2.1771482 -2.1771149 -2.1760256 -2.1760187 -0.4439862 -0.4016463 0.0533907 0.0628644 0.1330176 0.1456078 0.1490720 0.2044847 0.2158154 0.2618417 0.2958885 0.2977534 0.3177155 0.3190379 0.4064754 0.4208727 0.4446500 0.5305255 0.6872507 0.7290190 0.8284368 0.8540106 0.9007707 0.9074874 0.9585739 1.0311429 1.0747204 1.0883774 1.1921316 1.2101512 1.2232573 1.3211220 1.3699367 1.3892559 1.5116931 1.5875619 1.6183513 1.6382842 1.6744969 1.7050042 1.7325271 1.7951150 1.8424456 1.9114468 1.9550728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 254.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.32000 0.00000 329 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499955 -3.5469452 -3.5459984 -3.5429907 -3.5403904 -3.5394898 -2.9735451 -2.9733620 -2.1785604 -2.1785118 -2.1781410 -2.1781343 -2.1772507 -2.1772144 -2.1771200 -2.1770907 -2.1759935 -2.1759920 -0.4445366 -0.3875462 0.0513570 0.0801071 0.0855845 0.1386553 0.1589299 0.2077682 0.2124861 0.2660035 0.2833425 0.2939745 0.3125024 0.3138577 0.4127295 0.4248553 0.4400580 0.5057115 0.7467682 0.7769286 0.8205445 0.8696535 0.8804764 0.9333739 0.9480320 1.0005059 1.0599372 1.0636201 1.1531941 1.1848237 1.2317509 1.2712264 1.3654562 1.4658928 1.5189496 1.5434114 1.5972656 1.6860250 1.7413044 1.7977751 1.8065859 1.8206212 1.8335090 1.8521006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 443.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 124.224 Mflops Seclr4(Backtransform (CPU)) : 0.050 111.972 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.6, HORB = 0.0, DIAG = 2.9 K= 0.12000 0.32000 0.06667 330 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499958 -3.5469456 -3.5459985 -3.5429908 -3.5403908 -3.5394894 -2.9735450 -2.9733621 -2.1785652 -2.1785155 -2.1781474 -2.1781383 -2.1772671 -2.1772226 -2.1771301 -2.1771039 -2.1760122 -2.1759824 -0.4442224 -0.3879859 0.0503929 0.0774481 0.0897424 0.1390109 0.1587826 0.2078808 0.2125192 0.2653392 0.2837800 0.2940184 0.3124887 0.3138837 0.4085613 0.4258239 0.4452952 0.5049265 0.7343467 0.7890952 0.8209455 0.8587046 0.8756816 0.9392294 0.9476610 1.0084540 1.0593885 1.0676213 1.1518637 1.1839038 1.2351496 1.2767791 1.3643945 1.4466460 1.5187539 1.5616973 1.6010720 1.6801846 1.7245387 1.7828489 1.7950234 1.8406179 1.8545468 1.8667129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 328.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 148.432 Mflops Seclr4(Backtransform (CPU)) : 0.300 18.963 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.12000 0.32000 0.13333 331 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499952 -3.5469455 -3.5459986 -3.5429908 -3.5403889 -3.5394901 -2.9735446 -2.9733624 -2.1785784 -2.1785097 -2.1781516 -2.1781378 -2.1772555 -2.1772206 -2.1771266 -2.1770960 -2.1760121 -2.1759840 -0.4433078 -0.3892544 0.0481834 0.0736398 0.0973835 0.1399581 0.1583572 0.2081926 0.2126099 0.2636573 0.2848325 0.2940954 0.3124489 0.3139460 0.4021239 0.4270746 0.4559366 0.5032206 0.7140112 0.8043593 0.8245612 0.8374253 0.8691180 0.9301767 0.9575404 1.0269498 1.0656405 1.0760816 1.1510463 1.1833473 1.2337599 1.2975109 1.3593646 1.4155046 1.5295233 1.5683446 1.6101966 1.6803966 1.6921576 1.7677129 1.7932050 1.8469945 1.8891475 1.9011678 1.9733781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.760 79.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 79.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 6.5 K= 0.12000 0.32000 0.20000 332 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499953 -3.5469456 -3.5459988 -3.5429908 -3.5403895 -3.5394908 -2.9735441 -2.9733628 -2.1785752 -2.1785136 -2.1781506 -2.1781340 -2.1772512 -2.1772258 -2.1771330 -2.1771020 -2.1760241 -2.1759932 -0.4418808 -0.3912012 0.0459039 0.0695960 0.1064074 0.1411883 0.1576498 0.2086359 0.2127035 0.2615289 0.2860021 0.2940647 0.3124027 0.3139845 0.3978817 0.4283570 0.4650290 0.5031053 0.6939410 0.7975736 0.8248831 0.8375591 0.8661268 0.9220678 0.9521604 1.0524343 1.0701374 1.0987973 1.1541597 1.1841781 1.2247133 1.3152290 1.3567041 1.3994862 1.5375982 1.5542266 1.6092651 1.6685220 1.6982744 1.7609056 1.8018384 1.8486508 1.8896273 1.9243971 1.9549023 1.9998144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 278.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.530 54.458 Mflops Seclr4(Backtransform (CPU)) : 0.100 59.341 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 6.5 K= 0.12000 0.32000 0.26667 333 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499954 -3.5469465 -3.5460000 -3.5429913 -3.5403901 -3.5394916 -2.9735436 -2.9733633 -2.1785769 -2.1785354 -2.1781644 -2.1781606 -2.1772428 -2.1772268 -2.1771539 -2.1771250 -2.1760363 -2.1760060 -0.4401015 -0.3935753 0.0443061 0.0653751 0.1158867 0.1423786 0.1566053 0.2091398 0.2127217 0.2594426 0.2870064 0.2937592 0.3123560 0.3139616 0.3971080 0.4295002 0.4670284 0.5082841 0.6769674 0.7753857 0.8238229 0.8417016 0.8768514 0.9177137 0.9391555 1.0701286 1.0772138 1.1323354 1.1577020 1.1882617 1.2142605 1.2978706 1.3860210 1.3973754 1.5049890 1.5732214 1.5880595 1.6744007 1.7042512 1.7531193 1.8200355 1.8379566 1.8808844 1.9162700 1.9307073 1.9950233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 601.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.560 83.350 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 4.0 K= 0.12000 0.32000 0.33333 334 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499949 -3.5469461 -3.5460000 -3.5429914 -3.5403901 -3.5394913 -2.9735431 -2.9733638 -2.1785749 -2.1785313 -2.1781581 -2.1781522 -2.1772294 -2.1772251 -2.1771567 -2.1771112 -2.1760303 -2.1759991 -0.4382198 -0.3960220 0.0436576 0.0612664 0.1249985 0.1432917 0.1551104 0.2096628 0.2125967 0.2577301 0.2877773 0.2931380 0.3123465 0.3139076 0.4000259 0.4297873 0.4627065 0.5169837 0.6658376 0.7512929 0.8257481 0.8397898 0.8881322 0.9126085 0.9370545 1.0660473 1.0966619 1.1526770 1.1681735 1.1976548 1.2084597 1.2816690 1.3894906 1.4196087 1.4782205 1.5660951 1.6004244 1.6770676 1.7004702 1.7478006 1.7888862 1.8539845 1.8804397 1.9063247 1.9338692 1.9536941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 130.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.660 52.425 Mflops Seclr4(Backtransform (CPU)) : 0.150 39.172 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 7.5 K= 0.12000 0.32000 0.40000 335 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499949 -3.5469460 -3.5460000 -3.5429920 -3.5403901 -3.5394915 -2.9735427 -2.9733642 -2.1785815 -2.1785368 -2.1781589 -2.1781527 -2.1772273 -2.1772204 -2.1771353 -2.1771145 -2.1760256 -2.1760006 -0.4365888 -0.3980930 0.0438457 0.0577351 0.1329270 0.1437933 0.1530592 0.2101730 0.2123057 0.2565569 0.2883107 0.2923742 0.3123548 0.3138493 0.4061094 0.4277992 0.4570137 0.5242716 0.6623130 0.7292861 0.8293102 0.8379744 0.8891207 0.9026355 0.9551054 1.0568781 1.1107800 1.1424386 1.1900971 1.2024174 1.2170961 1.2866814 1.3712350 1.4147599 1.4897609 1.5688174 1.6200171 1.6562272 1.6850427 1.7562362 1.7663121 1.8537429 1.8766908 1.9047232 1.9082106 1.9719097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.670 84.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 112.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 5.4 K= 0.12000 0.32000 0.46667 336 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499954 -3.5469460 -3.5460002 -3.5429920 -3.5403911 -3.5394918 -2.9735424 -2.9733644 -2.1785832 -2.1785277 -2.1781604 -2.1781504 -2.1772617 -2.1772149 -2.1771508 -2.1771130 -2.1760310 -2.1760252 -0.4356196 -0.3993024 0.0443448 0.0555158 0.1384980 0.1437373 0.1509571 0.2105771 0.2119806 0.2559715 0.2886075 0.2918273 0.3123738 0.3138162 0.4141530 0.4222561 0.4536163 0.5279457 0.6642538 0.7142403 0.8331695 0.8363360 0.8854426 0.8979867 0.9733117 1.0458108 1.1194559 1.1345975 1.1931714 1.1999318 1.2368589 1.3075575 1.3472327 1.3949731 1.5137248 1.5900586 1.6158884 1.6471756 1.6585120 1.7410232 1.7947665 1.8410594 1.8726290 1.8861823 1.9012673 1.9763664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 459.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 121.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 146.168 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 4.0 K= 0.12000 0.36000 0.00000 337 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496990 -3.5465206 -3.5464341 -3.5432938 -3.5402963 -3.5395808 -2.9735222 -2.9733767 -2.1785759 -2.1785096 -2.1781760 -2.1781571 -2.1772663 -2.1772293 -2.1771195 -2.1771033 -2.1760135 -2.1759959 -0.4349000 -0.3886077 0.0508672 0.0659684 0.0904512 0.1409426 0.1629880 0.2019794 0.2204194 0.2599143 0.2835411 0.2897970 0.3059308 0.3100611 0.4026514 0.4178651 0.4411455 0.5005827 0.7579979 0.7813969 0.8261254 0.8624863 0.8684779 0.9177166 0.9579899 0.9945435 1.0596508 1.0662750 1.1675452 1.2111206 1.2217959 1.3043742 1.3606870 1.4469337 1.5507477 1.5607465 1.6311811 1.7255317 1.7346747 1.7536473 1.7914657 1.7969554 1.8445640 1.8651623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 847.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 209.856 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.235 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.12000 0.36000 0.06667 338 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496986 -3.5465211 -3.5464341 -3.5432929 -3.5402962 -3.5395812 -2.9735221 -2.9733768 -2.1785788 -2.1785163 -2.1781680 -2.1781574 -2.1772790 -2.1772345 -2.1771207 -2.1770982 -2.1760191 -2.1760009 -0.4346282 -0.3889453 0.0493675 0.0648889 0.0933478 0.1413278 0.1628672 0.2021189 0.2204099 0.2595072 0.2834157 0.2898635 0.3059115 0.3100366 0.3996752 0.4215534 0.4434486 0.5000673 0.7421499 0.7954633 0.8262743 0.8496609 0.8675735 0.9263255 0.9466329 1.0091186 1.0534130 1.0766558 1.1670182 1.2078512 1.2345391 1.3025462 1.3584861 1.4382460 1.5301627 1.5934727 1.6233819 1.7094476 1.7293835 1.7551878 1.7922291 1.8163457 1.8466700 1.8700603 1.9878568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 779.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 202.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.8 K= 0.12000 0.36000 0.13333 339 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496983 -3.5465210 -3.5464340 -3.5432928 -3.5402947 -3.5395806 -2.9735218 -2.9733770 -2.1785701 -2.1785166 -2.1781563 -2.1781470 -2.1772642 -2.1772306 -2.1771248 -2.1770981 -2.1760138 -2.1759867 -0.4338379 -0.3899221 0.0458821 0.0622292 0.1004919 0.1423510 0.1625099 0.2025050 0.2203615 0.2583935 0.2831417 0.2898956 0.3058764 0.3099406 0.3958805 0.4267339 0.4507101 0.4987563 0.7188490 0.8010968 0.8288733 0.8383689 0.8631042 0.9287828 0.9369585 1.0260132 1.0682736 1.0863298 1.1672192 1.2065331 1.2569195 1.3008085 1.3495170 1.4184068 1.5267745 1.5871730 1.6365911 1.6975171 1.7120221 1.7588647 1.7993190 1.8290293 1.8653415 1.8778613 1.9651677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.660 132.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.200 47.387 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.7, HORB = 0.0, DIAG = 8.0 K= 0.12000 0.36000 0.20000 340 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496986 -3.5465213 -3.5464344 -3.5432928 -3.5402953 -3.5395810 -2.9735214 -2.9733773 -2.1785672 -2.1785199 -2.1781634 -2.1781606 -2.1772563 -2.1772280 -2.1771382 -2.1771008 -2.1760145 -2.1759937 -0.4326063 -0.3914291 0.0420734 0.0586827 0.1096072 0.1436829 0.1619070 0.2030677 0.2202775 0.2568256 0.2828332 0.2895586 0.3058333 0.3097723 0.3948056 0.4301320 0.4609499 0.4977501 0.6959741 0.7811313 0.8252226 0.8483106 0.8656454 0.9207144 0.9288925 1.0440745 1.0899545 1.1059766 1.1697708 1.2071730 1.2645428 1.3130495 1.3345738 1.4038384 1.5273093 1.5620244 1.6311484 1.6946544 1.7237757 1.7681917 1.7966850 1.8267204 1.8608769 1.9056332 1.9569744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1891.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.510 150.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.000 60.528 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 6.6 K= 0.12000 0.36000 0.26667 341 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496983 -3.5465222 -3.5464347 -3.5432934 -3.5402961 -3.5395819 -2.9735210 -2.9733778 -2.1785696 -2.1785301 -2.1781738 -2.1781609 -2.1772576 -2.1772360 -2.1771505 -2.1771360 -2.1760328 -2.1760087 -0.4310732 -0.3932783 0.0389440 0.0547397 0.1192282 0.1449605 0.1610074 0.2037002 0.2201651 0.2551291 0.2825740 0.2887106 0.3057989 0.3095792 0.3971556 0.4322425 0.4684975 0.5002296 0.6754839 0.7557406 0.8217160 0.8462708 0.8811269 0.9112247 0.9248318 1.0678636 1.0907671 1.1472282 1.1742897 1.2082962 1.2547665 1.2990811 1.3611219 1.3946257 1.5035989 1.5710732 1.5973960 1.7078096 1.7284029 1.7824220 1.7836125 1.8139226 1.8781425 1.8982708 1.9449621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 392.366 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 328.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 177.499 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.755 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.7 K= 0.12000 0.36000 0.33333 342 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496980 -3.5465224 -3.5464343 -3.5432935 -3.5402958 -3.5395813 -2.9735206 -2.9733781 -2.1785667 -2.1785355 -2.1781710 -2.1781563 -2.1772398 -2.1772315 -2.1771413 -2.1771152 -2.1760261 -2.1759947 -0.4294541 -0.3951992 0.0368805 0.0509007 0.1283718 0.1458904 0.1597233 0.2042931 0.2200432 0.2536154 0.2823843 0.2875128 0.3057861 0.3094354 0.4026358 0.4331151 0.4690643 0.5085127 0.6594937 0.7312643 0.8191316 0.8439686 0.8830915 0.8988308 0.9430138 1.0829574 1.0955473 1.1735349 1.1876496 1.2098821 1.2456345 1.2831450 1.3772546 1.4012070 1.4826646 1.5698399 1.5918198 1.6972956 1.7158371 1.7803505 1.7932394 1.8081019 1.8644908 1.9254725 1.9325402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1254.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 337.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 136.889 Mflops Seclr4(Backtransform (CPU)) : 0.110 53.946 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 3.0 K= 0.12000 0.36000 0.40000 343 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496975 -3.5465224 -3.5464345 -3.5432937 -3.5402964 -3.5395819 -2.9735202 -2.9733784 -2.1785663 -2.1785368 -2.1781691 -2.1781565 -2.1772624 -2.1772337 -2.1771410 -2.1771134 -2.1760225 -2.1760177 -0.4280519 -0.3968367 0.0358712 0.0477149 0.1362349 0.1462181 0.1580313 0.2047395 0.2199310 0.2525042 0.2822446 0.2863546 0.3057895 0.3093539 0.4102591 0.4319658 0.4658858 0.5180265 0.6499106 0.7104486 0.8184076 0.8428517 0.8733832 0.8943671 0.9692761 1.0735698 1.1161047 1.1672492 1.2003608 1.2236827 1.2467900 1.2859292 1.3524624 1.4184460 1.4837139 1.5639788 1.6077136 1.6603261 1.6983774 1.7813298 1.7956416 1.8273241 1.8429203 1.9211869 1.9598891 1.9735390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 214.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 157.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 161.986 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 3.7 K= 0.12000 0.36000 0.46667 344 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496975 -3.5465222 -3.5464345 -3.5432941 -3.5402965 -3.5395818 -2.9735201 -2.9733786 -2.1785655 -2.1785314 -2.1781634 -2.1781587 -2.1772591 -2.1772235 -2.1771398 -2.1771222 -2.1760257 -2.1760137 -0.4272192 -0.3977987 0.0355900 0.0458250 0.1419679 0.1454838 0.1564912 0.2049764 0.2198623 0.2519255 0.2821656 0.2856544 0.3057970 0.3093209 0.4180508 0.4282693 0.4632783 0.5238603 0.6465963 0.6974186 0.8189216 0.8423481 0.8658900 0.8928971 0.9908723 1.0610151 1.1331540 1.1534957 1.2065376 1.2238691 1.2621420 1.2992151 1.3322152 1.4054324 1.5070660 1.5752210 1.6105380 1.6254574 1.6861912 1.7775315 1.8030878 1.8207949 1.8663184 1.9042836 1.9427788 1.9599416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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 63 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)) : 0.620 469.177 Mflops Seclr4(Backtransform (CPU)) : 0.310 18.412 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.40000 0.00000 345 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5493488 -3.5470424 -3.5459233 -3.5436447 -3.5401968 -3.5396772 -2.9734989 -2.9733933 -2.1785638 -2.1785165 -2.1781786 -2.1781630 -2.1772529 -2.1772402 -2.1771105 -2.1771067 -2.1759996 -2.1759949 -0.4253060 -0.3910727 0.0466139 0.0543499 0.1008583 0.1416467 0.1674605 0.1958089 0.2284249 0.2547901 0.2833479 0.2864862 0.3001224 0.3052839 0.3959134 0.4075337 0.4487001 0.4939394 0.7722218 0.7847863 0.8266809 0.8576664 0.8606668 0.8985955 0.9721930 0.9923527 1.0535526 1.0539434 1.1743519 1.2051187 1.2692085 1.3452685 1.3563010 1.4410431 1.5734263 1.5770369 1.6524751 1.6730203 1.7361079 1.7467691 1.7612799 1.7909246 1.8791501 1.8904827 1.9775383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 319.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 734.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 114.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 3.1 K= 0.12000 0.40000 0.06667 346 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493496 -3.5470427 -3.5459233 -3.5436441 -3.5401966 -3.5396779 -2.9734988 -2.9733934 -2.1785631 -2.1785173 -2.1781891 -2.1781700 -2.1772515 -2.1772417 -2.1771169 -2.1771132 -2.1760081 -2.1760036 -0.4250885 -0.3913034 0.0450936 0.0536231 0.1031322 0.1421394 0.1673815 0.1959260 0.2284007 0.2545577 0.2827797 0.2865588 0.3001095 0.3052123 0.3942157 0.4115887 0.4500178 0.4937738 0.7519227 0.7989327 0.8246859 0.8487632 0.8633043 0.9067207 0.9524587 1.0089439 1.0433723 1.0751356 1.1735919 1.2120775 1.2711384 1.3426031 1.3537715 1.4371264 1.5432781 1.6128898 1.6321187 1.6755349 1.7346149 1.7408442 1.7745262 1.8048070 1.8776178 1.8789672 1.9793275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 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)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 567.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 174.710 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.2, HORB = 0.0, DIAG = 2.1 K= 0.12000 0.40000 0.13333 347 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493493 -3.5470430 -3.5459231 -3.5436443 -3.5401955 -3.5396772 -2.9734986 -2.9733935 -2.1785738 -2.1785219 -2.1781872 -2.1781718 -2.1772688 -2.1772429 -2.1771326 -2.1771016 -2.1760159 -2.1760001 -0.4244562 -0.3919730 0.0414594 0.0514680 0.1091022 0.1434554 0.1671518 0.1962667 0.2283289 0.2539005 0.2815502 0.2863543 0.3000742 0.3050188 0.3930815 0.4191450 0.4542719 0.4933520 0.7261386 0.7889092 0.8294387 0.8504691 0.8616655 0.9145425 0.9326397 1.0108627 1.0719252 1.0922852 1.1730175 1.2294326 1.2781556 1.3342824 1.3452273 1.4259830 1.5293719 1.5862729 1.6488556 1.6894712 1.7039484 1.7417951 1.8115494 1.8265872 1.8514921 1.8803699 1.9804834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.2 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 271.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 195.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.4, HORB = 0.0, DIAG = 2.4 K= 0.12000 0.40000 0.20000 348 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493497 -3.5470429 -3.5459233 -3.5436441 -3.5401959 -3.5396775 -2.9734984 -2.9733938 -2.1785734 -2.1785249 -2.1781795 -2.1781609 -2.1772719 -2.1772375 -2.1771319 -2.1771052 -2.1760133 -2.1760024 -0.4234733 -0.3930123 0.0372485 0.0482107 0.1171005 0.1451888 0.1667647 0.1967879 0.2282248 0.2529168 0.2801959 0.2854698 0.3000358 0.3047822 0.3949050 0.4261676 0.4617407 0.4930340 0.7008969 0.7634757 0.8274763 0.8531955 0.8729637 0.9073817 0.9239334 1.0227402 1.0993501 1.1156523 1.1744618 1.2478058 1.2916473 1.3203111 1.3333294 1.4134537 1.5246248 1.5575370 1.6431691 1.6786693 1.7162910 1.7469254 1.8072168 1.8355229 1.8639372 1.8975302 1.9759512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 868.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 430.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.713 Mflops TIME HAMILT (CPU) = 0.1, HNS = 5.5, HORB = 0.0, DIAG = 1.0 K= 0.12000 0.40000 0.26667 349 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493497 -3.5470429 -3.5459239 -3.5436443 -3.5401961 -3.5396784 -2.9734980 -2.9733941 -2.1785619 -2.1785304 -2.1781803 -2.1781672 -2.1772728 -2.1772413 -2.1771357 -2.1771254 -2.1760310 -2.1760077 -0.4222528 -0.3942975 0.0334935 0.0444359 0.1256892 0.1468938 0.1661762 0.1974143 0.2281015 0.2517740 0.2789913 0.2839697 0.3000078 0.3045839 0.3997771 0.4311559 0.4704609 0.4944099 0.6775089 0.7366289 0.8213647 0.8503443 0.8819281 0.8934998 0.9335822 1.0462795 1.1025375 1.1509358 1.1835140 1.2577359 1.2849401 1.3141719 1.3420015 1.4000283 1.5075013 1.5619177 1.6084620 1.6774141 1.7269878 1.7291816 1.8030592 1.8429583 1.8938006 1.9050613 1.9740386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 739.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 664.408 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.953 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.40000 0.33333 350 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493496 -3.5470437 -3.5459240 -3.5436447 -3.5401965 -3.5396787 -2.9734977 -2.9733943 -2.1785627 -2.1785418 -2.1781886 -2.1781698 -2.1772710 -2.1772506 -2.1771477 -2.1771373 -2.1760336 -2.1760105 -0.4209681 -0.3956445 0.0307030 0.0407622 0.1337839 0.1482152 0.1653274 0.1980464 0.2279789 0.2506698 0.2780451 0.2822300 0.2999898 0.3044705 0.4069505 0.4339857 0.4750670 0.5009786 0.6576402 0.7117841 0.8153516 0.8484225 0.8703798 0.8897756 0.9587900 1.0730877 1.0995887 1.1612069 1.2097413 1.2528751 1.2795566 1.3042102 1.3713064 1.3871248 1.4939699 1.5774055 1.5786574 1.6773999 1.6861259 1.7293799 1.8090914 1.8408683 1.8917500 1.9390924 1.9629803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 582.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 310.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 97.942 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 4.0 K= 0.12000 0.40000 0.40000 351 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493488 -3.5470437 -3.5459238 -3.5436445 -3.5401963 -3.5396784 -2.9734975 -2.9733945 -2.1785600 -2.1785333 -2.1781845 -2.1781654 -2.1772655 -2.1772482 -2.1771396 -2.1771155 -2.1760192 -2.1760152 -0.4198585 -0.3968032 0.0290196 0.0377777 0.1404905 0.1489247 0.1642432 0.1985701 0.2278846 0.2498135 0.2773968 0.2807301 0.2999849 0.3044307 0.4150532 0.4346578 0.4747622 0.5110853 0.6432377 0.6915696 0.8115637 0.8461802 0.8587875 0.8882563 0.9877891 1.0874029 1.1019170 1.1567289 1.2176803 1.2575004 1.2857599 1.3064961 1.3527508 1.4133828 1.4851109 1.5666516 1.5927115 1.6361263 1.6832328 1.7271523 1.7878323 1.8454498 1.8962304 1.9517070 1.9749890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1261.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 291.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.080 49.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.6, HORB = 0.0, DIAG = 6.9 K= 0.12000 0.40000 0.46667 352 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5493483 -3.5470436 -3.5459238 -3.5436449 -3.5401972 -3.5396777 -2.9734973 -2.9733947 -2.1785538 -2.1785404 -2.1781698 -2.1781582 -2.1772675 -2.1772388 -2.1771446 -2.1771250 -2.1760231 -2.1760106 -0.4192008 -0.3974885 0.0283032 0.0360576 0.1448152 0.1488718 0.1633246 0.1988617 0.2278333 0.2493452 0.2770596 0.2798716 0.2999841 0.3044173 0.4216483 0.4333995 0.4734743 0.5182552 0.6358215 0.6796256 0.8101270 0.8429471 0.8541640 0.8873491 1.0109806 1.0763854 1.1218263 1.1447692 1.2189981 1.2523342 1.3034996 1.3177011 1.3360986 1.4160794 1.4943720 1.5720764 1.5904173 1.6072701 1.6823229 1.7265330 1.7738364 1.8332543 1.9283576 1.9534898 1.9630223 1.9968342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 553.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 107.463 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 3.1 K= 0.12000 0.44000 0.00000 353 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5489537 -3.5475549 -3.5454208 -3.5440380 -3.5400931 -3.5397785 -2.9734758 -2.9734117 -2.1785488 -2.1785175 -2.1781938 -2.1781698 -2.1772558 -2.1772334 -2.1771139 -2.1771033 -2.1760007 -2.1759984 -0.4161547 -0.3951095 0.0425231 0.0461151 0.1128624 0.1393561 0.1723372 0.1894973 0.2358912 0.2506102 0.2829265 0.2842446 0.2959971 0.3001688 0.3923174 0.3993153 0.4577699 0.4859402 0.7870711 0.7885070 0.8225253 0.8506429 0.8605721 0.8814201 0.9867851 0.9936740 1.0398244 1.0452276 1.1774535 1.1923249 1.3389292 1.3552192 1.3629473 1.4656478 1.5743486 1.5859395 1.6117566 1.6487767 1.7079253 1.7138184 1.7963934 1.8232382 1.8965123 1.9019561 1.9722403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.7 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 524.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.210 68.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 76.911 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 6.8, HORB = 0.0, DIAG = 7.2 K= 0.12000 0.44000 0.06667 354 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489539 -3.5475545 -3.5454208 -3.5440386 -3.5400936 -3.5397790 -2.9734757 -2.9734118 -2.1785491 -2.1785168 -2.1781913 -2.1781670 -2.1772527 -2.1772479 -2.1771209 -2.1771169 -2.1760116 -2.1760045 -0.4160045 -0.3952334 0.0411494 0.0453962 0.1146507 0.1400554 0.1723033 0.1895852 0.2358555 0.2504932 0.2821455 0.2841875 0.2959858 0.3000947 0.3919814 0.4027074 0.4587468 0.4861254 0.7626507 0.7952903 0.8255618 0.8511739 0.8623178 0.8881028 0.9608352 1.0000812 1.0436046 1.0697375 1.1768737 1.1979138 1.3394456 1.3521333 1.3618194 1.4634564 1.5552714 1.5849368 1.6170630 1.6390382 1.7071496 1.7435160 1.7891607 1.8290551 1.8729132 1.9059951 1.9895344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1218.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 210.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 97.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 4.1 K= 0.12000 0.44000 0.13333 355 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489536 -3.5475549 -3.5454207 -3.5440390 -3.5400921 -3.5397776 -2.9734756 -2.9734119 -2.1785599 -2.1785238 -2.1781881 -2.1781658 -2.1772517 -2.1772456 -2.1771229 -2.1771075 -2.1760058 -2.1759931 -0.4155678 -0.3955943 0.0377763 0.0432063 0.1194584 0.1419371 0.1722081 0.1898500 0.2357678 0.2501521 0.2805076 0.2834962 0.2959568 0.2999379 0.3934051 0.4099277 0.4617941 0.4866884 0.7354988 0.7740773 0.8349841 0.8553447 0.8662367 0.8963504 0.9392347 0.9898223 1.0802487 1.0944462 1.1773887 1.2146255 1.3399455 1.3410170 1.3592359 1.4566328 1.5371787 1.5757960 1.5874613 1.6578814 1.7054710 1.7664666 1.7986570 1.8400061 1.8460914 1.9111369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 235.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 122.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.365 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 3.5 K= 0.12000 0.44000 0.20000 356 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489543 -3.5475550 -3.5454209 -3.5440391 -3.5400928 -3.5397786 -2.9734754 -2.9734120 -2.1785604 -2.1785325 -2.1781862 -2.1781753 -2.1772678 -2.1772430 -2.1771286 -2.1771072 -2.1760171 -2.1760025 -0.4148916 -0.3961596 0.0336412 0.0398914 0.1260386 0.1444588 0.1720510 0.1902759 0.2356392 0.2496231 0.2785822 0.2819754 0.2959297 0.2997767 0.3977317 0.4182480 0.4671356 0.4877102 0.7085587 0.7466822 0.8326948 0.8541860 0.8786921 0.8906367 0.9341975 0.9980805 1.1066917 1.1207231 1.1834898 1.2425534 1.3196618 1.3354295 1.3596734 1.4471044 1.5302957 1.5464964 1.5899102 1.6486983 1.6947330 1.7536863 1.8093677 1.8677353 1.8694001 1.9160614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1490.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 107.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 102.123 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 5.1 K= 0.12000 0.44000 0.26667 357 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489538 -3.5475551 -3.5454207 -3.5440393 -3.5400931 -3.5397784 -2.9734752 -2.9734122 -2.1785605 -2.1785345 -2.1781850 -2.1781795 -2.1772727 -2.1772363 -2.1771269 -2.1771198 -2.1760148 -2.1760025 -0.4140565 -0.3968663 0.0296928 0.0361112 0.1331378 0.1470172 0.1718248 0.1908359 0.2354956 0.2489822 0.2767341 0.2799425 0.2959059 0.2996791 0.4045111 0.4258305 0.4743957 0.4897945 0.6830042 0.7191588 0.8248105 0.8506458 0.8754727 0.8842074 0.9508300 1.0213098 1.1125226 1.1430802 1.2050658 1.2756355 1.2932177 1.3217458 1.3680358 1.4355233 1.5155837 1.5496631 1.5924244 1.6227342 1.6795504 1.7100852 1.8390415 1.8852467 1.9088397 1.9248698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.4 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1528.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.440 159.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 178.730 Mflops Seclr4(Backtransform (CPU)) : 0.140 42.136 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.9, HORB = 0.0, DIAG = 3.3 K= 0.12000 0.44000 0.33333 358 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489539 -3.5475553 -3.5454206 -3.5440397 -3.5400931 -3.5397796 -2.9734750 -2.9734124 -2.1785670 -2.1785446 -2.1781804 -2.1781737 -2.1772708 -2.1772550 -2.1771409 -2.1771348 -2.1760390 -2.1760203 -0.4131838 -0.3976174 0.0265185 0.0325226 0.1397111 0.1491234 0.1714941 0.1914561 0.2353580 0.2483332 0.2751890 0.2778408 0.2958916 0.2996398 0.4126486 0.4313919 0.4806275 0.4951889 0.6603578 0.6940232 0.8164021 0.8442336 0.8648153 0.8831585 0.9788763 1.0498425 1.1110102 1.1476460 1.2331072 1.2693728 1.2984054 1.3172356 1.3845133 1.4206243 1.5067000 1.5628382 1.5829500 1.6101463 1.6570732 1.6706574 1.8457531 1.8793463 1.9282095 1.9512019 1.9950448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 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) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 545.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.140 59.461 Mflops Seclr4(Backtransform (CPU)) : 0.070 82.935 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.1, HORB = 0.0, DIAG = 5.7 K= 0.12000 0.44000 0.40000 359 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489536 -3.5475556 -3.5454212 -3.5440399 -3.5400938 -3.5397788 -2.9734749 -2.9734125 -2.1785533 -2.1785403 -2.1781842 -2.1781790 -2.1772732 -2.1772642 -2.1771326 -2.1771283 -2.1760231 -2.1760116 -0.4124347 -0.3982716 0.0244060 0.0296942 0.1449122 0.1504871 0.1710871 0.1920067 0.2352496 0.2477961 0.2741056 0.2761257 0.2958892 0.2996374 0.4205292 0.4344552 0.4831588 0.5042599 0.6427231 0.6739457 0.8103147 0.8354673 0.8605862 0.8817969 1.0089894 1.0781741 1.1036713 1.1428480 1.2287761 1.2633943 1.3085415 1.3398247 1.3964000 1.4165705 1.4943003 1.5707248 1.5763215 1.6090316 1.6209362 1.6577042 1.8169949 1.8701233 1.9440162 1.9683212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1102.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 593.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 76.206 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.755 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 4.7 K= 0.12000 0.44000 0.46667 360 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5489533 -3.5475556 -3.5454218 -3.5440400 -3.5400940 -3.5397792 -2.9734748 -2.9734125 -2.1785537 -2.1785405 -2.1781857 -2.1781778 -2.1772721 -2.1772584 -2.1771493 -2.1771287 -2.1760258 -2.1760189 -0.4119925 -0.3986622 0.0233957 0.0281098 0.1479707 0.1509979 0.1707623 0.1923359 0.2351907 0.2474959 0.2735505 0.2751644 0.2958860 0.2996454 0.4259239 0.4352619 0.4838375 0.5112724 0.6327230 0.6623989 0.8073752 0.8296333 0.8593835 0.8810222 1.0331139 1.0907560 1.1033747 1.1319916 1.2227406 1.2478410 1.3381119 1.3534561 1.3854910 1.4289801 1.4858660 1.5669084 1.5759377 1.5901233 1.6246001 1.6505875 1.7971832 1.8528293 1.9613727 1.9897717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 909.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 703.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 197.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.12000 0.48000 0.00000 361 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5485184 -3.5480498 -3.5449344 -3.5444705 -3.5399881 -3.5398827 -2.9734533 -2.9734318 -2.1785396 -2.1785318 -2.1781942 -2.1781727 -2.1772621 -2.1772516 -2.1771132 -2.1771092 -2.1760021 -2.1759978 -0.4078484 -0.4007448 0.0405143 0.0415460 0.1242398 0.1334424 0.1776304 0.1833647 0.2420993 0.2467669 0.2826544 0.2830051 0.2944927 0.2960811 0.3917067 0.3940245 0.4673721 0.4769329 0.7930055 0.7953726 0.8243055 0.8375868 0.8646443 0.8707983 0.9968136 0.9970802 1.0319840 1.0359672 1.1801100 1.1843909 1.3560967 1.3608798 1.4148370 1.4833028 1.5350400 1.5717367 1.6193719 1.6353770 1.6825630 1.6915237 1.8459840 1.8561271 1.8837357 1.8854514 1.9964689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 438.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 183.863 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.12000 0.48000 0.06667 362 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485183 -3.5480494 -3.5449344 -3.5444702 -3.5399882 -3.5398829 -2.9734533 -2.9734318 -2.1785389 -2.1785260 -2.1781938 -2.1781722 -2.1772615 -2.1772436 -2.1771174 -2.1771145 -2.1760085 -2.1760042 -0.4077777 -0.4007666 0.0393716 0.0406552 0.1256112 0.1344445 0.1776385 0.1834144 0.2420608 0.2467057 0.2819814 0.2826496 0.2944861 0.2960500 0.3927392 0.3963418 0.4681104 0.4774190 0.7738338 0.7852123 0.8346634 0.8457494 0.8664962 0.8745685 0.9719586 0.9857138 1.0519151 1.0616484 1.1808043 1.1874112 1.3537865 1.3585123 1.4162519 1.4834679 1.5335114 1.5603331 1.6057856 1.6169205 1.7024288 1.7210990 1.8240691 1.8521217 1.8709854 1.9051841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 332.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 336.025 Mflops Seclr4(Backtransform (CPU)) : 0.160 35.225 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.12000 0.48000 0.13333 363 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485181 -3.5480496 -3.5449333 -3.5444710 -3.5399873 -3.5398815 -2.9734532 -2.9734319 -2.1785340 -2.1785272 -2.1781859 -2.1781805 -2.1772510 -2.1772436 -2.1771246 -2.1771236 -2.1760001 -2.1759990 -0.4075749 -0.4008323 0.0364145 0.0381393 0.1293246 0.1371554 0.1776694 0.1835696 0.2419442 0.2465298 0.2803820 0.2814080 0.2944665 0.2959890 0.3965036 0.4021079 0.4703618 0.4788804 0.7467277 0.7596929 0.8434061 0.8516107 0.8739909 0.8829006 0.9515895 0.9691037 1.0881436 1.0931938 1.1852769 1.1980914 1.3450198 1.3505856 1.4203290 1.4839262 1.5283453 1.5423037 1.5720031 1.6060143 1.7292886 1.7552118 1.8047694 1.8233744 1.8899150 1.9215621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 224.793 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.140 103.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 108.294 Mflops Seclr4(Backtransform (CPU)) : 0.100 56.922 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 5.3 K= 0.12000 0.48000 0.20000 364 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485181 -3.5480492 -3.5449340 -3.5444715 -3.5399879 -3.5398826 -2.9734531 -2.9734319 -2.1785475 -2.1785371 -2.1781863 -2.1781738 -2.1772663 -2.1772451 -2.1771230 -2.1771109 -2.1760160 -2.1760012 -0.4072645 -0.4009406 0.0325398 0.0345733 0.1344279 0.1408470 0.1777354 0.1838405 0.2417776 0.2462617 0.2782663 0.2794344 0.2944446 0.2959333 0.4028708 0.4099282 0.4742219 0.4813533 0.7188552 0.7316491 0.8408872 0.8497411 0.8802187 0.8820431 0.9517549 0.9737919 1.1135472 1.1190650 1.2001177 1.2213517 1.3268246 1.3355484 1.4265620 1.4845615 1.5204550 1.5320802 1.5497189 1.5949164 1.7110870 1.7341879 1.8288676 1.8497178 1.9133644 1.9378859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 195.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 260.287 Mflops Seclr4(Backtransform (CPU)) : 0.110 51.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.12000 0.48000 0.26667 365 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485177 -3.5480491 -3.5449343 -3.5444717 -3.5399879 -3.5398824 -2.9734531 -2.9734319 -2.1785450 -2.1785377 -2.1781775 -2.1781758 -2.1772526 -2.1772498 -2.1771227 -2.1771184 -2.1760137 -2.1760109 -0.4068878 -0.4010843 0.0285894 0.0307043 0.1398742 0.1447014 0.1778503 0.1842311 0.2415882 0.2459356 0.2760507 0.2771451 0.2944380 0.2959148 0.4109143 0.4183950 0.4796665 0.4850066 0.6919145 0.7040791 0.8323108 0.8425884 0.8746036 0.8789076 0.9723509 0.9962203 1.1225180 1.1328694 1.2304662 1.2566728 1.3012518 1.3137574 1.4344904 1.4832266 1.5173766 1.5210269 1.5496736 1.5835229 1.6711312 1.6886464 1.8693236 1.8909407 1.9328160 1.9488567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 712.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 117.881 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.883 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.0 K= 0.12000 0.48000 0.33333 366 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485181 -3.5480493 -3.5449346 -3.5444716 -3.5399883 -3.5398835 -2.9734530 -2.9734320 -2.1785529 -2.1785388 -2.1781861 -2.1781774 -2.1772810 -2.1772628 -2.1771349 -2.1771264 -2.1760336 -2.1760320 -0.4065019 -0.4012475 0.0251991 0.0271909 0.1447698 0.1480293 0.1779942 0.1847043 0.2413982 0.2456030 0.2740719 0.2749628 0.2944379 0.2959152 0.4192508 0.4259500 0.4857612 0.4904718 0.6675800 0.6790043 0.8222879 0.8323099 0.8696856 0.8763968 1.0014212 1.0253915 1.1226011 1.1347360 1.2563856 1.2745602 1.2925683 1.3056888 1.4439896 1.4750916 1.5113112 1.5221234 1.5607414 1.5755724 1.6314974 1.6424961 1.8774554 1.8935277 1.9489833 1.9592767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 14.1 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 617 2 allocate phsc 0.0 MB dimensions 617 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 263.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 569.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.068 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.48000 0.40000 367 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485188 -3.5480502 -3.5449352 -3.5444724 -3.5399890 -3.5398836 -2.9734529 -2.9734320 -2.1785627 -2.1785538 -2.1781933 -2.1781894 -2.1772841 -2.1772730 -2.1771453 -2.1771377 -2.1760263 -2.1760255 -0.4061774 -0.4013983 0.0227786 0.0245386 0.1484400 0.1503785 0.1781352 0.1851557 0.2412427 0.2453239 0.2726113 0.2732570 0.2944426 0.2959279 0.4262462 0.4313055 0.4907729 0.4976578 0.6482206 0.6590215 0.8143732 0.8231050 0.8674913 0.8747802 1.0318326 1.0553496 1.1163870 1.1293748 1.2403605 1.2534002 1.3249976 1.3420668 1.4527701 1.4646992 1.4970812 1.5285691 1.5720990 1.5761436 1.5970509 1.6074623 1.8471529 1.8681214 1.9734078 1.9877448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 14.1 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 618 2 allocate phsc 0.0 MB dimensions 618 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1573.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 813.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 167.396 Mflops Seclr4(Backtransform (CPU)) : 0.270 21.572 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 2.5 K= 0.12000 0.48000 0.46667 368 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5485193 -3.5480501 -3.5449357 -3.5444720 -3.5399884 -3.5398831 -2.9734529 -2.9734320 -2.1785632 -2.1785589 -2.1782019 -2.1781908 -2.1772911 -2.1772809 -2.1771429 -2.1771353 -2.1760186 -2.1760173 -0.4059884 -0.4014918 0.0215376 0.0231081 0.1504412 0.1515372 0.1782244 0.1854432 0.2411610 0.2451662 0.2718464 0.2723228 0.2944463 0.2959373 0.4303482 0.4338899 0.4938525 0.5030837 0.6370571 0.6475605 0.8101974 0.8178989 0.8666721 0.8740327 1.0564692 1.0798425 1.1060295 1.1190606 1.2276994 1.2366156 1.3566614 1.3689048 1.4461375 1.4696788 1.4800161 1.5330883 1.5598659 1.5832473 1.5842634 1.5951314 1.8257367 1.8470086 1.9907850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 808.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.370 159.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 159.829 Mflops Seclr4(Backtransform (CPU)) : 0.500 11.416 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.7, HORB = 0.0, DIAG = 3.8 K= 0.16000 0.16000 0.00000 369 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5506742 -3.5483909 -3.5445245 -3.5422870 -3.5406413 -3.5392533 -2.9736096 -2.9733273 -2.1786501 -2.1785100 -2.1781167 -2.1780866 -2.1772197 -2.1771759 -2.1771671 -2.1770660 -2.1760445 -2.1760349 -0.4716131 -0.3898016 0.0259750 0.1061258 0.1084420 0.1490705 0.1565206 0.1907726 0.2225979 0.2802636 0.2956255 0.2974621 0.3245570 0.3323717 0.4093750 0.4784894 0.4862459 0.4877168 0.7495109 0.7531339 0.7877371 0.8889065 0.8914249 0.9279567 0.9472115 0.9634684 0.9881850 1.0972592 1.1578931 1.1994140 1.2447401 1.3329837 1.3345754 1.3700168 1.4560724 1.5453397 1.6037782 1.6106831 1.6239922 1.7052093 1.7657156 1.8045755 1.8481994 1.9322586 1.9546314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1447.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 235.319 Mflops Seclr4(Backtransform (CPU)) : 0.050 115.584 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.16000 0.06667 370 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506739 -3.5483907 -3.5445250 -3.5422875 -3.5406421 -3.5392520 -2.9736094 -2.9733275 -2.1786577 -2.1785098 -2.1781169 -2.1780892 -2.1772120 -2.1771866 -2.1771672 -2.1770720 -2.1760357 -2.1760183 -0.4712190 -0.3905013 0.0271804 0.1034172 0.1108328 0.1477616 0.1581189 0.1907505 0.2228715 0.2804458 0.2956695 0.2979652 0.3245705 0.3323659 0.4095491 0.4652275 0.4837230 0.5002489 0.7445910 0.7545413 0.7936859 0.8844019 0.8893659 0.9266939 0.9577484 0.9627803 0.9872001 1.0923030 1.1677531 1.1924689 1.2422739 1.3281803 1.3346743 1.3831618 1.4580522 1.5454609 1.5887762 1.6018892 1.6598421 1.6817655 1.7794032 1.7881530 1.8609008 1.9395143 1.9475694 1.9952946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.110 104.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 176.987 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.9 K= 0.16000 0.16000 0.13333 371 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506748 -3.5483907 -3.5445246 -3.5422873 -3.5406423 -3.5392539 -2.9736089 -2.9733280 -2.1786430 -2.1785113 -2.1781186 -2.1780979 -2.1772327 -2.1771946 -2.1771743 -2.1770928 -2.1760565 -2.1760280 -0.4700713 -0.3925071 0.0306637 0.0994559 0.1138452 0.1453540 0.1613467 0.1907022 0.2235778 0.2810820 0.2957488 0.2994248 0.3246219 0.3323614 0.4100766 0.4483096 0.4768197 0.5146313 0.7290432 0.7689386 0.8031973 0.8710385 0.8907158 0.9206830 0.9607690 0.9741473 0.9936898 1.0824240 1.1725204 1.1912206 1.2369480 1.3230674 1.3377860 1.4066781 1.4609662 1.5460218 1.5832672 1.5959113 1.6433519 1.7079099 1.7513061 1.7973386 1.8795006 1.9223345 1.9473088 1.9655082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 733.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 218.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.16000 0.16000 0.20000 372 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506746 -3.5483903 -3.5445244 -3.5422872 -3.5406395 -3.5392543 -2.9736082 -2.9733286 -2.1786371 -2.1785141 -2.1781098 -2.1780859 -2.1772133 -2.1771716 -2.1771639 -2.1770857 -2.1760275 -2.1760010 -0.4682789 -0.3955486 0.0360539 0.0950457 0.1167152 0.1430071 0.1649243 0.1906464 0.2244148 0.2823545 0.2958831 0.3016909 0.3247125 0.3323419 0.4110338 0.4318580 0.4671223 0.5258801 0.7159084 0.7910432 0.8109786 0.8551471 0.8928957 0.9130703 0.9576201 0.9727997 1.0219407 1.0739132 1.1422923 1.2214251 1.2327237 1.3276507 1.3361813 1.4253586 1.4665032 1.5472325 1.5850333 1.6003891 1.6112132 1.7152806 1.7525677 1.8080739 1.8454739 1.9041894 1.9426182 1.9867783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 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)) : 0.760 288.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.500 83.526 Mflops Seclr4(Backtransform (CPU)) : 0.100 57.268 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.9, HORB = 0.0, DIAG = 4.4 K= 0.16000 0.16000 0.26667 373 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506754 -3.5483918 -3.5445245 -3.5422872 -3.5406403 -3.5392557 -2.9736074 -2.9733294 -2.1786345 -2.1785340 -2.1781187 -2.1780887 -2.1772319 -2.1771862 -2.1771691 -2.1770993 -2.1760395 -2.1760165 -0.4660425 -0.3991990 0.0427957 0.0902029 0.1193779 0.1410112 0.1683620 0.1905948 0.2250556 0.2842772 0.2960404 0.3045335 0.3248141 0.3323145 0.4125147 0.4166089 0.4563380 0.5324274 0.7099711 0.8165199 0.8189111 0.8358044 0.8957732 0.9073697 0.9537377 0.9692873 1.0384424 1.0827131 1.1055471 1.2319991 1.2548431 1.3254042 1.3426037 1.4276267 1.4825152 1.5444852 1.5691080 1.5977377 1.6317026 1.6878400 1.7658734 1.7880207 1.8254728 1.8959476 1.9485698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 5.5 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 355.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 88.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.413 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.6, HORB = 0.0, DIAG = 4.0 K= 0.16000 0.16000 0.33333 374 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506760 -3.5483914 -3.5445247 -3.5422871 -3.5406408 -3.5392554 -2.9736065 -2.9733302 -2.1786372 -2.1785450 -2.1781276 -2.1780950 -2.1772228 -2.1771717 -2.1771586 -2.1771186 -2.1760364 -2.1760132 -0.4636783 -0.4028943 0.0502669 0.0849230 0.1217247 0.1394818 0.1713198 0.1905597 0.2253371 0.2866076 0.2962067 0.3076939 0.3249272 0.3322873 0.4033552 0.4146796 0.4458591 0.5341756 0.7132775 0.8132155 0.8202316 0.8505025 0.8991424 0.9045193 0.9499345 0.9672232 1.0320560 1.0655909 1.1148032 1.2355482 1.2884586 1.3081427 1.3655504 1.4133040 1.5097355 1.5270143 1.5515027 1.6051380 1.6688260 1.6728610 1.7359011 1.7473271 1.8333166 1.9251120 1.9416080 1.9909717 1.9988603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 504.068 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 185.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.660 60.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 6.0 K= 0.16000 0.16000 0.40000 375 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506760 -3.5483907 -3.5445242 -3.5422862 -3.5406407 -3.5392554 -2.9736059 -2.9733308 -2.1786252 -2.1785315 -2.1781089 -2.1780784 -2.1772169 -2.1771575 -2.1771394 -2.1770966 -2.1760250 -2.1760187 -0.4616311 -0.4059667 0.0578596 0.0792011 0.1235320 0.1384476 0.1734964 0.1905513 0.2253269 0.2887583 0.2963513 0.3106894 0.3250418 0.3322691 0.3931802 0.4177456 0.4366186 0.5330171 0.7250707 0.7891229 0.8223982 0.8823460 0.9030461 0.9035987 0.9481692 0.9669306 1.0224789 1.0251402 1.1475008 1.2434140 1.2890419 1.3162236 1.3873235 1.4011673 1.5012367 1.5334259 1.5442942 1.6132237 1.6598623 1.6825766 1.7170881 1.7368990 1.8370964 1.9109459 1.9312848 1.9503493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 388.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 129.018 Mflops Seclr4(Backtransform (CPU)) : 0.240 23.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.7, HORB = 0.0, DIAG = 3.1 K= 0.16000 0.16000 0.46667 376 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506751 -3.5483905 -3.5445248 -3.5422895 -3.5406405 -3.5392555 -2.9736055 -2.9733311 -2.1786146 -2.1785459 -2.1781167 -2.1781033 -2.1772051 -2.1771655 -2.1771219 -2.1771115 -2.1760177 -2.1760056 -0.4604173 -0.4077374 0.0648425 0.0732850 0.1245318 0.1379248 0.1746527 0.1905329 0.2252355 0.2900528 0.2964291 0.3126269 0.3250939 0.3322387 0.3874914 0.4216698 0.4294152 0.5315902 0.7429966 0.7653219 0.8234173 0.8999773 0.9034518 0.9122408 0.9547305 0.9675001 0.9883401 1.0162777 1.1689233 1.2551932 1.2711119 1.3269041 1.3953895 1.4084669 1.4876612 1.5124846 1.5797544 1.6158411 1.6452510 1.6462661 1.7436934 1.7535867 1.8305710 1.8798895 1.9227108 1.9272620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 161.194 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 98.294 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 4.3 K= 0.16000 0.20000 0.00000 377 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506937 -3.5479101 -3.5450118 -3.5422793 -3.5405865 -3.5393046 -2.9735944 -2.9733338 -2.1786319 -2.1784973 -2.1781098 -2.1780868 -2.1772261 -2.1771997 -2.1771631 -2.1770739 -2.1760351 -2.1760157 -0.4650634 -0.3880781 0.0338158 0.0990808 0.1116528 0.1418606 0.1515126 0.1946941 0.2196709 0.2810921 0.2856900 0.2951382 0.3209859 0.3282612 0.4106186 0.4625792 0.4717611 0.4862349 0.7380172 0.7678682 0.8060355 0.8915955 0.9077196 0.9273443 0.9480029 0.9663916 0.9919419 1.0724663 1.1647860 1.2106194 1.2436761 1.3203708 1.3611315 1.3812986 1.4496898 1.5572732 1.5893260 1.6214662 1.6380477 1.7354494 1.7808159 1.8023185 1.8786847 1.8941032 1.9738163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1033.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 119.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.060 47.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.9, HORB = 0.0, DIAG = 8.0 K= 0.16000 0.20000 0.06667 378 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506941 -3.5479099 -3.5450124 -3.5422802 -3.5405869 -3.5393036 -2.9735943 -2.9733340 -2.1786443 -2.1785006 -2.1781146 -2.1781010 -2.1772343 -2.1771997 -2.1771567 -2.1770826 -2.1760276 -2.1760164 -0.4646826 -0.3887264 0.0347957 0.0979209 0.1126047 0.1416854 0.1519594 0.1946628 0.2199244 0.2801954 0.2870950 0.2952774 0.3209969 0.3282518 0.4107029 0.4534988 0.4719097 0.4928307 0.7400714 0.7622103 0.8111336 0.8812067 0.9085699 0.9263719 0.9589196 0.9668958 0.9919650 1.0736112 1.1676456 1.2014115 1.2420801 1.3223541 1.3662362 1.3807540 1.4564522 1.5541277 1.5869779 1.6165278 1.6566558 1.7136974 1.7666930 1.8130103 1.8890507 1.9138958 1.9650960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 4.3 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 540.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 117.073 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.4, HORB = 0.0, DIAG = 2.9 K= 0.16000 0.20000 0.13333 379 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506941 -3.5479098 -3.5450121 -3.5422802 -3.5405865 -3.5393041 -2.9735938 -2.9733344 -2.1786366 -2.1785063 -2.1781111 -2.1781035 -2.1772247 -2.1771977 -2.1771462 -2.1770825 -2.1760202 -2.1760053 -0.4635734 -0.3905869 0.0376247 0.0950677 0.1148584 0.1412439 0.1531644 0.1946032 0.2205690 0.2789338 0.2898263 0.2957378 0.3210413 0.3282405 0.4109488 0.4397697 0.4663954 0.5054338 0.7341427 0.7650071 0.8201035 0.8648393 0.9018608 0.9256579 0.9623893 0.9890578 0.9922561 1.0749216 1.1767153 1.1785772 1.2394041 1.3276037 1.3611059 1.3981168 1.4706211 1.5502785 1.5909866 1.6063395 1.6598593 1.7120212 1.7325957 1.8315943 1.8947588 1.9524557 1.9580506 1.9873289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 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)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 720.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 125.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 2.7 K= 0.16000 0.20000 0.20000 380 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506946 -3.5479104 -3.5450118 -3.5422800 -3.5405844 -3.5393057 -2.9735931 -2.9733351 -2.1786180 -2.1785169 -2.1781176 -2.1781011 -2.1772247 -2.1771931 -2.1771633 -2.1770881 -2.1760256 -2.1759982 -0.4618413 -0.3934150 0.0419876 0.0912974 0.1176527 0.1406900 0.1548354 0.1945355 0.2213016 0.2782496 0.2925637 0.2969010 0.3211124 0.3282204 0.4113435 0.4264683 0.4576369 0.5172812 0.7197279 0.7843087 0.8282601 0.8465504 0.8924694 0.9259998 0.9613358 0.9894318 1.0180367 1.0783201 1.1446273 1.1970994 1.2380385 1.3374060 1.3476025 1.4224506 1.4881264 1.5465770 1.5901302 1.6084012 1.6289099 1.7016748 1.7544462 1.8450051 1.8599509 1.9343647 1.9803925 1.9970298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 804.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 115.777 Mflops Seclr4(Backtransform (CPU)) : 0.320 17.778 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.16000 0.20000 0.26667 381 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506951 -3.5479109 -3.5450115 -3.5422800 -3.5405847 -3.5393065 -2.9735923 -2.9733358 -2.1786090 -2.1785313 -2.1781196 -2.1781007 -2.1772314 -2.1771882 -2.1771681 -2.1770984 -2.1760315 -2.1760037 -0.4596793 -0.3968195 0.0474325 0.0869742 0.1205761 0.1401445 0.1566761 0.1944827 0.2218061 0.2782776 0.2942941 0.2994161 0.3211961 0.3281930 0.4116106 0.4149491 0.4478171 0.5258700 0.7094279 0.8108568 0.8250405 0.8349142 0.8862297 0.9266672 0.9611440 0.9867414 1.0260781 1.0993907 1.1072868 1.2227668 1.2399354 1.3299924 1.3539237 1.4354437 1.5094272 1.5348017 1.5758317 1.6095135 1.6350403 1.6835605 1.7836436 1.8139170 1.8522014 1.9098102 1.9845336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 246.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 99.465 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.8 K= 0.16000 0.20000 0.33333 382 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506954 -3.5479108 -3.5450119 -3.5422799 -3.5405852 -3.5393066 -2.9735916 -2.9733365 -2.1786115 -2.1785348 -2.1781208 -2.1781024 -2.1772332 -2.1771823 -2.1771536 -2.1771026 -2.1760268 -2.1760091 -0.4573924 -0.4002789 0.0534763 0.0822384 0.1233009 0.1396936 0.1583853 0.1944556 0.2219334 0.2788491 0.2951930 0.3027225 0.3212923 0.3281598 0.4045416 0.4130955 0.4385245 0.5301929 0.7073910 0.8012789 0.8390185 0.8424219 0.8840621 0.9273283 0.9615642 0.9839865 1.0170532 1.0686462 1.1347194 1.2395209 1.2575355 1.3116367 1.3750891 1.4268668 1.5031762 1.5445491 1.5645401 1.6130547 1.6599160 1.6816795 1.7661796 1.7765918 1.8572882 1.9234733 1.9579901 1.9902574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 354.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 607.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 155.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 2.4 K= 0.16000 0.20000 0.40000 383 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506947 -3.5479102 -3.5450117 -3.5422798 -3.5405848 -3.5393064 -2.9735910 -2.9733370 -2.1785941 -2.1785366 -2.1781171 -2.1780984 -2.1772231 -2.1771732 -2.1771427 -2.1770967 -2.1760173 -2.1760067 -0.4554109 -0.4031654 0.0596923 0.0771437 0.1254576 0.1393800 0.1596978 0.1944528 0.2217861 0.2795903 0.2957444 0.3057332 0.3213781 0.3281341 0.3975443 0.4141162 0.4310128 0.5310903 0.7138736 0.7778510 0.8420580 0.8731449 0.8864063 0.9277489 0.9596270 0.9835119 1.0043911 1.0330227 1.1690471 1.2476770 1.2799586 1.3018984 1.3916320 1.4069896 1.4823203 1.5419165 1.5847594 1.6233251 1.6683572 1.6978506 1.7318697 1.7591319 1.8547709 1.8956443 1.9678137 1.9829036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 712.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 445.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 113.147 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 3.1 K= 0.16000 0.20000 0.46667 384 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506958 -3.5479101 -3.5450118 -3.5422798 -3.5405854 -3.5393067 -2.9735907 -2.9733374 -2.1785891 -2.1785464 -2.1781195 -2.1781011 -2.1772222 -2.1771672 -2.1771406 -2.1771036 -2.1760180 -2.1760056 -0.4542345 -0.4048334 0.0657333 0.0717362 0.1266568 0.1392232 0.1604078 0.1944564 0.2216046 0.2800847 0.2960341 0.3075406 0.3214222 0.3281201 0.3938043 0.4151539 0.4264871 0.5306944 0.7250596 0.7584623 0.8432911 0.8821976 0.9093987 0.9263764 0.9499712 0.9881008 0.9950104 1.0077797 1.1914625 1.2580966 1.2714129 1.3193210 1.3870939 1.3947897 1.4851536 1.5189631 1.6220029 1.6268702 1.6624639 1.6874548 1.7310403 1.7635902 1.8426903 1.8671277 1.9611737 1.9753872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 346.297 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 135.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 96.963 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 4.8 K= 0.16000 0.24000 0.00000 385 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506479 -3.5474075 -3.5455230 -3.5423394 -3.5405210 -3.5393662 -2.9735768 -2.9733420 -2.1786098 -2.1784980 -2.1781231 -2.1781136 -2.1772604 -2.1772084 -2.1771397 -2.1770948 -2.1760345 -2.1760097 -0.4573971 -0.3864953 0.0424511 0.0917893 0.1088054 0.1323204 0.1542206 0.1997223 0.2160782 0.2754365 0.2817729 0.2929227 0.3186399 0.3233411 0.4127259 0.4415804 0.4614460 0.4846429 0.7311684 0.7761960 0.8229063 0.8846162 0.8926557 0.9462789 0.9495283 0.9789288 1.0155247 1.0554407 1.1669835 1.2198654 1.2330766 1.3016133 1.3719721 1.4239326 1.4567861 1.5583547 1.5778774 1.6239840 1.6706987 1.7670014 1.7749266 1.8275955 1.8517006 1.9087494 1.9934396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 95.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 84.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 5.8 K= 0.16000 0.24000 0.06667 386 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506475 -3.5474074 -3.5455232 -3.5423394 -3.5405210 -3.5393648 -2.9735767 -2.9733422 -2.1786142 -2.1784952 -2.1781293 -2.1781158 -2.1772470 -2.1772103 -2.1771369 -2.1770878 -2.1760236 -2.1760030 -0.4570344 -0.3870796 0.0430525 0.0909448 0.1097877 0.1326251 0.1540741 0.1996845 0.2163239 0.2742546 0.2833211 0.2930485 0.3186641 0.3233323 0.4126647 0.4358273 0.4636095 0.4870524 0.7314808 0.7740676 0.8249014 0.8706480 0.8951779 0.9477561 0.9581038 0.9800568 1.0171063 1.0595702 1.1648904 1.2073694 1.2346825 1.3126946 1.3762161 1.4058791 1.4738426 1.5515851 1.5907563 1.6201279 1.6741577 1.7434081 1.7563638 1.8457876 1.8793079 1.9126481 1.9909394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 484.816 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 109.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 84.807 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 5.6 K= 0.16000 0.24000 0.13333 387 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506474 -3.5474078 -3.5455233 -3.5423392 -3.5405210 -3.5393655 -2.9735763 -2.9733426 -2.1786085 -2.1785064 -2.1781318 -2.1781238 -2.1772365 -2.1772125 -2.1771444 -2.1770854 -2.1760200 -2.1759989 -0.4559786 -0.3887593 0.0447885 0.0887083 0.1124416 0.1334646 0.1536378 0.1995938 0.2169407 0.2722685 0.2863682 0.2934016 0.3187338 0.3233169 0.4122965 0.4259152 0.4620115 0.4954898 0.7273622 0.7753471 0.8297801 0.8524009 0.8875451 0.9450268 0.9784490 0.9854503 1.0212948 1.0707713 1.1612116 1.1841752 1.2353005 1.3336268 1.3788861 1.3905137 1.4973734 1.5497724 1.6019890 1.6120922 1.6743453 1.7168823 1.7352745 1.8705455 1.9092293 1.9287140 1.9917123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.570 138.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 111.027 Mflops Seclr4(Backtransform (CPU)) : 0.080 71.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 4.3 K= 0.16000 0.24000 0.20000 388 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506477 -3.5474082 -3.5455230 -3.5423392 -3.5405190 -3.5393665 -2.9735757 -2.9733431 -2.1786069 -2.1785138 -2.1781323 -2.1781206 -2.1772280 -2.1772055 -2.1771473 -2.1770906 -2.1760313 -2.1759924 -0.4543296 -0.3913199 0.0474704 0.0855874 0.1162386 0.1346804 0.1529155 0.1995008 0.2176368 0.2706509 0.2895805 0.2941304 0.3188394 0.3232884 0.4104756 0.4179234 0.4555028 0.5067899 0.7153350 0.7881097 0.8326522 0.8372749 0.8777892 0.9416805 0.9842464 0.9943922 1.0320920 1.0882965 1.1466922 1.1748456 1.2362920 1.3456392 1.3600053 1.4142039 1.5150356 1.5516259 1.5869646 1.6253058 1.6484126 1.6996792 1.7576280 1.8814471 1.8870289 1.9689048 1.9756549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.710 103.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 140.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.230 56.455 Mflops Seclr4(Backtransform (CPU)) : 0.170 33.911 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 7.7 K= 0.16000 0.24000 0.26667 389 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506493 -3.5474090 -3.5455232 -3.5423385 -3.5405193 -3.5393681 -2.9735750 -2.9733438 -2.1786055 -2.1785250 -2.1781320 -2.1781212 -2.1772466 -2.1772208 -2.1771604 -2.1770993 -2.1760370 -2.1760037 -0.4522712 -0.3944149 0.0508375 0.0819486 0.1206489 0.1361077 0.1518973 0.1994408 0.2181019 0.2696827 0.2920011 0.2956587 0.3189584 0.3232564 0.4055733 0.4147827 0.4471922 0.5170168 0.7027638 0.8027924 0.8185301 0.8444236 0.8714180 0.9385873 0.9849043 0.9922505 1.0398548 1.1134192 1.1188015 1.1915339 1.2391119 1.3268956 1.3719732 1.4364148 1.5087679 1.5587053 1.5832411 1.6258628 1.6416518 1.6891768 1.7916183 1.8450661 1.8896353 1.9356372 1.9663019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.010 108.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 114.523 Mflops Seclr4(Backtransform (CPU)) : 0.090 63.421 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.0, HORB = 0.0, DIAG = 4.7 K= 0.16000 0.24000 0.33333 390 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506486 -3.5474084 -3.5455234 -3.5423389 -3.5405198 -3.5393677 -2.9735743 -2.9733444 -2.1786012 -2.1785302 -2.1781282 -2.1781164 -2.1772408 -2.1771986 -2.1771448 -2.1771035 -2.1760294 -2.1760079 -0.4500930 -0.3975729 0.0546050 0.0780617 0.1250371 0.1376858 0.1505666 0.1994252 0.2181987 0.2693447 0.2932199 0.2979835 0.3190486 0.3232226 0.4013155 0.4130633 0.4393177 0.5240896 0.6956231 0.7867060 0.8355547 0.8534745 0.8702327 0.9363862 0.9739619 0.9941268 1.0392733 1.0808875 1.1546742 1.2157393 1.2460263 1.3079115 1.3840636 1.4388990 1.4873474 1.5717930 1.5905589 1.6277568 1.6540433 1.6862233 1.7951660 1.8162323 1.8802156 1.9185600 1.9406668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 369.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.820 60.351 Mflops Seclr4(Backtransform (CPU)) : 0.320 17.837 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 5.8 K= 0.16000 0.24000 0.40000 391 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506489 -3.5474086 -3.5455233 -3.5423389 -3.5405199 -3.5393679 -2.9735738 -2.9733449 -2.1785780 -2.1785345 -2.1781541 -2.1781106 -2.1772441 -2.1771969 -2.1771560 -2.1771139 -2.1760289 -2.1760043 -0.4482042 -0.4002207 0.0584229 0.0742068 0.1285811 0.1394377 0.1489394 0.1994389 0.2180153 0.2693974 0.2938340 0.3000547 0.3190977 0.3232103 0.3997551 0.4104123 0.4336483 0.5275735 0.6954899 0.7669352 0.8502319 0.8594298 0.8834407 0.9353536 0.9577608 0.9961767 1.0360550 1.0518266 1.1894291 1.2353063 1.2585128 1.2982659 1.3806140 1.4197308 1.4847273 1.5601688 1.6208468 1.6458742 1.6634017 1.6882912 1.7748215 1.7861989 1.8596191 1.8960551 1.9689594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1018.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 712.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 214.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.16000 0.24000 0.46667 392 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506487 -3.5474083 -3.5455234 -3.5423385 -3.5405199 -3.5393676 -2.9735734 -2.9733452 -2.1785726 -2.1785349 -2.1781510 -2.1781052 -2.1772137 -2.1771861 -2.1771502 -2.1770989 -2.1760097 -2.1760074 -0.4470817 -0.4017554 0.0615021 0.0711228 0.1305103 0.1410643 0.1474236 0.1994608 0.2178157 0.2695335 0.2941235 0.3012112 0.3191234 0.3232054 0.4005301 0.4072026 0.4309882 0.5286402 0.6990603 0.7533401 0.8563664 0.8598034 0.9086346 0.9326998 0.9408312 0.9957994 1.0330898 1.0355918 1.2116130 1.2481493 1.2590515 1.3110188 1.3614616 1.4002997 1.5054254 1.5347274 1.6437396 1.6590930 1.6816641 1.7007082 1.7320595 1.7714040 1.8526645 1.8761595 1.9879794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 146.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.600 62.922 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.0, HORB = 0.0, DIAG = 6.1 K= 0.16000 0.28000 0.00000 393 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505346 -3.5468915 -3.5460505 -3.5424627 -3.5404464 -3.5394355 -2.9735573 -2.9733520 -2.1786067 -2.1784730 -2.1781414 -2.1781233 -2.1772679 -2.1772250 -2.1771315 -2.1770966 -2.1760157 -2.1760130 -0.4488345 -0.3853576 0.0502408 0.0861772 0.0954005 0.1334336 0.1572056 0.2057531 0.2118044 0.2664461 0.2821531 0.2896720 0.3172088 0.3177862 0.4153192 0.4241436 0.4486510 0.4821594 0.7303563 0.7784755 0.8382971 0.8695334 0.8847099 0.9386775 0.9497593 1.0165137 1.0279059 1.0601919 1.1637197 1.2258527 1.2342798 1.2825750 1.3785890 1.4680969 1.4688402 1.5471363 1.5787813 1.6464511 1.6979787 1.7608022 1.8110240 1.8167693 1.8488727 1.9027945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 198.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 143.284 Mflops Seclr4(Backtransform (CPU)) : 0.340 16.412 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 3.5 K= 0.16000 0.28000 0.06667 394 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505348 -3.5468915 -3.5460504 -3.5424627 -3.5404460 -3.5394351 -2.9735572 -2.9733521 -2.1786089 -2.1784835 -2.1781422 -2.1781262 -2.1772534 -2.1772172 -2.1771268 -2.1770917 -2.1760099 -2.1759882 -0.4484965 -0.3858658 0.0501907 0.0848694 0.0974866 0.1336818 0.1569474 0.2056712 0.2120764 0.2658242 0.2829026 0.2898048 0.3172356 0.3177788 0.4147426 0.4201200 0.4527966 0.4825174 0.7283115 0.7808181 0.8365261 0.8557001 0.8868440 0.9465191 0.9503372 1.0223937 1.0304454 1.0617239 1.1588522 1.2139880 1.2384901 1.2953548 1.3805507 1.4290011 1.5055338 1.5477391 1.5861906 1.6417361 1.6932326 1.7477849 1.7825996 1.8434230 1.8769405 1.9047680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.290 170.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 134.770 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 3.5 K= 0.16000 0.28000 0.13333 395 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505354 -3.5468920 -3.5460501 -3.5424627 -3.5404463 -3.5394362 -2.9735568 -2.9733525 -2.1786043 -2.1784914 -2.1781481 -2.1781326 -2.1772598 -2.1772237 -2.1771356 -2.1771097 -2.1760187 -2.1759990 -0.4475123 -0.3873292 0.0501456 0.0821921 0.1023452 0.1343679 0.1561739 0.2054939 0.2127423 0.2643649 0.2846910 0.2902006 0.3172963 0.3177605 0.4097122 0.4170138 0.4573342 0.4860057 0.7211451 0.7872221 0.8304790 0.8402449 0.8810628 0.9438004 0.9682275 1.0261272 1.0440913 1.0717683 1.1491344 1.1963754 1.2384767 1.3225232 1.3866664 1.3939271 1.5311597 1.5561836 1.5891784 1.6405670 1.6809384 1.7318616 1.7570621 1.8896483 1.9009388 1.9153579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 524.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.230 67.745 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.5, HORB = 0.0, DIAG = 4.7 K= 0.16000 0.28000 0.20000 396 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505354 -3.5468917 -3.5460498 -3.5424620 -3.5404441 -3.5394366 -2.9735563 -2.9733530 -2.1785890 -2.1784930 -2.1781300 -2.1781283 -2.1772394 -2.1772162 -2.1771203 -2.1770905 -2.1760238 -2.1759839 -0.4459756 -0.3895676 0.0503312 0.0790792 0.1086896 0.1353304 0.1548918 0.2053401 0.2134857 0.2627736 0.2867215 0.2909208 0.3173688 0.3177424 0.4028777 0.4167060 0.4557230 0.4950391 0.7086206 0.7923535 0.8232262 0.8353683 0.8742265 0.9398831 0.9754367 1.0297588 1.0570406 1.0994506 1.1407563 1.1780423 1.2375312 1.3359049 1.3774826 1.4009643 1.5287891 1.5742966 1.5850717 1.6513339 1.6614700 1.7162900 1.7674846 1.8940854 1.9164657 1.9485625 1.9871960 1.9993561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 226.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.490 65.109 Mflops Seclr4(Backtransform (CPU)) : 0.400 14.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 5.9 K= 0.16000 0.28000 0.26667 397 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505353 -3.5468924 -3.5460503 -3.5424621 -3.5404450 -3.5394376 -2.9735557 -2.9733535 -2.1785753 -2.1784979 -2.1781561 -2.1781385 -2.1772446 -2.1772323 -2.1771529 -2.1770970 -2.1760275 -2.1759949 -0.4440577 -0.3922866 0.0509158 0.0757978 0.1158088 0.1363713 0.1530754 0.2052661 0.2139983 0.2615074 0.2883336 0.2919510 0.3173706 0.3177332 0.3982558 0.4163896 0.4503165 0.5061558 0.6941735 0.7848165 0.8226561 0.8448004 0.8703270 0.9361626 0.9675556 1.0328885 1.0687450 1.1265904 1.1375066 1.1732757 1.2378082 1.3185503 1.3838650 1.4259190 1.5040004 1.5853645 1.5959067 1.6455265 1.6629506 1.7064799 1.7994347 1.8668083 1.9235844 1.9359940 1.9618446 1.9770374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 141.913 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.2 K= 0.16000 0.28000 0.33333 398 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505356 -3.5468924 -3.5460500 -3.5424622 -3.5404455 -3.5394381 -2.9735551 -2.9733541 -2.1785700 -2.1785021 -2.1781591 -2.1781374 -2.1772517 -2.1772241 -2.1771555 -2.1771073 -2.1760265 -2.1760087 -0.4420277 -0.3950758 0.0519151 0.0725950 0.1230530 0.1373013 0.1507069 0.2052913 0.2141448 0.2607544 0.2893827 0.2930376 0.3173231 0.3177278 0.3966242 0.4153012 0.4442823 0.5158480 0.6824581 0.7689169 0.8267842 0.8640523 0.8692923 0.9333055 0.9538500 1.0308111 1.0763407 1.1052157 1.1743966 1.1910294 1.2407021 1.3002117 1.3795391 1.4447447 1.4862095 1.5915911 1.6007622 1.6579459 1.6698086 1.6986803 1.8216366 1.8331685 1.9065532 1.9135498 1.9396161 1.9765080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 210.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 241.202 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 2.3 K= 0.16000 0.28000 0.40000 399 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505353 -3.5468921 -3.5460504 -3.5424623 -3.5404455 -3.5394374 -2.9735546 -2.9733545 -2.1785706 -2.1785050 -2.1781570 -2.1781333 -2.1772310 -2.1772037 -2.1771556 -2.1771114 -2.1760221 -2.1759996 -0.4402666 -0.3974260 0.0531233 0.0698445 0.1297560 0.1379434 0.1478094 0.2053758 0.2139991 0.2604399 0.2900227 0.2938144 0.3172769 0.3176984 0.3978353 0.4128064 0.4396342 0.5223325 0.6760912 0.7534187 0.8323667 0.8676835 0.8862251 0.9327552 0.9414953 1.0200711 1.0794885 1.0890259 1.2047044 1.2149956 1.2470312 1.2927642 1.3591968 1.4326407 1.4981099 1.5888445 1.6188946 1.6576418 1.6919273 1.7011080 1.7827963 1.8241660 1.8732293 1.9123905 1.9533289 1.9835384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 421.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 177.177 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 2.3 K= 0.16000 0.28000 0.46667 400 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505356 -3.5468929 -3.5460505 -3.5424618 -3.5404457 -3.5394380 -2.9735543 -2.9733548 -2.1785714 -2.1785097 -2.1781573 -2.1781356 -2.1772468 -2.1772179 -2.1771571 -2.1771030 -2.1760165 -2.1760094 -0.4392194 -0.3987945 0.0540379 0.0681370 0.1349759 0.1379805 0.1449588 0.2054519 0.2138115 0.2603648 0.2903367 0.2941710 0.3172648 0.3176706 0.4005931 0.4094367 0.4373239 0.5253220 0.6742754 0.7436726 0.8365027 0.8676154 0.8986537 0.9342550 0.9372143 1.0056446 1.0803472 1.0826811 1.2256189 1.2274672 1.2491439 1.3043393 1.3356255 1.4117376 1.5226993 1.5684744 1.6514115 1.6596525 1.6883041 1.7280544 1.7445534 1.8004432 1.8714685 1.8939189 1.9654005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 365.427 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.280 96.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 198.872 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.3, HORB = 0.0, DIAG = 4.0 K= 0.16000 0.32000 0.00000 401 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503585 -3.5465849 -3.5463700 -3.5426485 -3.5403632 -3.5395144 -2.9735364 -2.9733638 -2.1785939 -2.1784975 -2.1781487 -2.1781451 -2.1772648 -2.1772288 -2.1771173 -2.1770999 -2.1760106 -2.1759870 -0.4396480 -0.3849990 0.0534056 0.0794146 0.0863344 0.1379370 0.1604990 0.2068501 0.2125386 0.2586340 0.2821136 0.2861078 0.3119289 0.3158360 0.4103360 0.4171666 0.4361278 0.4786039 0.7352217 0.7766577 0.8487780 0.8548168 0.8821274 0.9242748 0.9562833 1.0106372 1.0680704 1.0688475 1.1643463 1.2275707 1.2423709 1.2844902 1.3801181 1.4716493 1.5046964 1.5404244 1.5965058 1.6797700 1.7070934 1.7780262 1.7814646 1.8385906 1.8515764 1.8584178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 475.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 137.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 78.765 Mflops Seclr4(Backtransform (CPU)) : 0.550 10.078 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 5.9 K= 0.16000 0.32000 0.06667 402 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503573 -3.5465845 -3.5463696 -3.5426483 -3.5403635 -3.5395135 -2.9735363 -2.9733639 -2.1785823 -2.1784768 -2.1781470 -2.1781328 -2.1772656 -2.1772293 -2.1771153 -2.1770885 -2.1760003 -2.1759842 -0.4393424 -0.3854194 0.0526138 0.0771365 0.0899956 0.1381399 0.1602371 0.2069770 0.2125930 0.2582192 0.2823113 0.2863318 0.3119243 0.3158310 0.4065815 0.4172707 0.4411375 0.4783792 0.7299513 0.7832168 0.8374326 0.8490070 0.8848272 0.9318155 0.9517724 1.0248636 1.0594217 1.0755898 1.1612366 1.2209640 1.2519693 1.2881342 1.3803890 1.4396494 1.5354646 1.5470803 1.5921014 1.6728555 1.7016882 1.7718524 1.7971285 1.8225477 1.8471151 1.8911219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 259.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 178.460 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 2.5 K= 0.16000 0.32000 0.13333 403 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503579 -3.5465849 -3.5463698 -3.5426484 -3.5403621 -3.5395138 -2.9735360 -2.9733642 -2.1785887 -2.1784903 -2.1781662 -2.1781483 -2.1772639 -2.1772307 -2.1771316 -2.1771035 -2.1760052 -2.1759875 -0.4384530 -0.3866340 0.0507184 0.0737864 0.0969752 0.1386820 0.1594561 0.2073097 0.2127270 0.2571438 0.2827997 0.2869119 0.3118942 0.3157909 0.4002467 0.4175294 0.4501079 0.4788838 0.7182790 0.7938753 0.8183994 0.8418024 0.8819434 0.9415637 0.9500209 1.0441455 1.0657501 1.0797806 1.1562754 1.2113902 1.2546957 1.3081179 1.3777480 1.4059910 1.5536521 1.5605949 1.5934285 1.6740984 1.6880115 1.7621564 1.7797157 1.8519906 1.8613686 1.9177888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 98.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 107.618 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 5.0 K= 0.16000 0.32000 0.20000 404 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503577 -3.5465851 -3.5463699 -3.5426482 -3.5403620 -3.5395148 -2.9735355 -2.9733646 -2.1785783 -2.1784937 -2.1781659 -2.1781550 -2.1772608 -2.1772397 -2.1771310 -2.1771171 -2.1760091 -2.1759882 -0.4370650 -0.3884998 0.0486219 0.0705063 0.1051375 0.1394362 0.1581647 0.2077654 0.2128807 0.2557961 0.2833823 0.2875906 0.3118563 0.3156842 0.3954606 0.4178569 0.4551941 0.4839458 0.7034016 0.7824450 0.8281467 0.8316489 0.8784082 0.9369063 0.9537244 1.0497521 1.0806521 1.1055862 1.1537071 1.1987316 1.2491518 1.3250476 1.3748471 1.3947685 1.5322940 1.5709826 1.6218431 1.6666864 1.6898414 1.7464037 1.7836771 1.8587319 1.8952855 1.9300722 1.9704747 1.9964165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 626.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 103.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 3.2 K= 0.16000 0.32000 0.26667 405 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503572 -3.5465853 -3.5463701 -3.5426479 -3.5403627 -3.5395159 -2.9735350 -2.9733651 -2.1785738 -2.1784959 -2.1781590 -2.1781431 -2.1772427 -2.1772312 -2.1771451 -2.1771027 -2.1760303 -2.1760010 -0.4353337 -0.3907774 0.0469582 0.0673173 0.1136403 0.1402260 0.1563709 0.2082566 0.2129422 0.2545576 0.2839841 0.2880401 0.3118212 0.3154973 0.3933680 0.4180606 0.4541589 0.4944791 0.6867992 0.7646960 0.8219957 0.8513922 0.8768080 0.9301919 0.9469352 1.0626655 1.0806239 1.1456071 1.1569772 1.1869191 1.2437713 1.3098963 1.3853227 1.4061872 1.5068298 1.5893554 1.6178057 1.6686795 1.7015860 1.7365474 1.8092124 1.8569978 1.8788871 1.9297705 1.9511172 1.9965665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 586.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 307.917 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.16000 0.32000 0.33333 406 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503570 -3.5465852 -3.5463696 -3.5426480 -3.5403627 -3.5395157 -2.9735345 -2.9733656 -2.1785583 -2.1784932 -2.1781564 -2.1781403 -2.1772412 -2.1772254 -2.1771475 -2.1771054 -2.1760218 -2.1760002 -0.4335019 -0.3931289 0.0459620 0.0643843 0.1217738 0.1409049 0.1540964 0.2087300 0.2128221 0.2536662 0.2845866 0.2880634 0.3118002 0.3152746 0.3939598 0.4178132 0.4505987 0.5061224 0.6711994 0.7491062 0.8170840 0.8736846 0.8766408 0.9233611 0.9392631 1.0583850 1.0940401 1.1430188 1.1861298 1.1974933 1.2405993 1.2928365 1.3658209 1.4388414 1.4964404 1.5911250 1.6184519 1.6692975 1.7151357 1.7339503 1.8141367 1.8398462 1.8809666 1.9199324 1.9386677 1.9722850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 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)) : 0.550 402.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 162.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 2.4 K= 0.16000 0.32000 0.40000 407 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503575 -3.5465852 -3.5463706 -3.5426485 -3.5403632 -3.5395163 -2.9735341 -2.9733659 -2.1785621 -2.1784996 -2.1781637 -2.1781508 -2.1772465 -2.1772335 -2.1771612 -2.1771138 -2.1760196 -2.1760005 -0.4319131 -0.3951228 0.0455627 0.0620364 0.1287898 0.1413285 0.1514916 0.2091498 0.2125372 0.2531662 0.2851611 0.2876934 0.3117889 0.3150875 0.3963616 0.4168340 0.4471402 0.5155207 0.6595806 0.7366527 0.8166380 0.8764163 0.8832397 0.9293416 0.9350518 1.0387991 1.1112993 1.1358811 1.1967877 1.2260498 1.2432438 1.2897503 1.3383932 1.4423808 1.5090183 1.5983148 1.6302450 1.6539129 1.7119723 1.7548202 1.7709206 1.8516514 1.8799842 1.9088444 1.9382402 1.9666211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 595.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 222.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.16000 0.32000 0.46667 408 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503577 -3.5465850 -3.5463704 -3.5426482 -3.5403631 -3.5395162 -2.9735339 -2.9733661 -2.1785435 -2.1785013 -2.1781640 -2.1781486 -2.1772665 -2.1772236 -2.1771496 -2.1771134 -2.1760126 -2.1760034 -0.4309678 -0.3962888 0.0454977 0.0606933 0.1334873 0.1413909 0.1493111 0.2094319 0.2122737 0.2529695 0.2856355 0.2872333 0.3117944 0.3149937 0.3987594 0.4155720 0.4451473 0.5206927 0.6536233 0.7294389 0.8179816 0.8765539 0.8803936 0.9327308 0.9472580 1.0183731 1.1222634 1.1312100 1.2076937 1.2310705 1.2492992 1.3016231 1.3193967 1.4244159 1.5317464 1.6112257 1.6311722 1.6521670 1.7028551 1.7230332 1.8005274 1.8458982 1.8759085 1.8810088 1.9375557 1.9880532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 423.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 225.999 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.9 K= 0.16000 0.36000 0.00000 409 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501186 -3.5471184 -3.5458498 -3.5428941 -3.5402744 -3.5395999 -2.9735146 -2.9733775 -2.1785792 -2.1785129 -2.1781611 -2.1781512 -2.1772693 -2.1772419 -2.1771052 -2.1771048 -2.1760089 -2.1759954 -0.4301628 -0.3857497 0.0504138 0.0648504 0.0940995 0.1420893 0.1641233 0.2012522 0.2196979 0.2520113 0.2816088 0.2829469 0.3062680 0.3136584 0.4000460 0.4129294 0.4310982 0.4739137 0.7448267 0.7736959 0.8318776 0.8666762 0.8786571 0.9089546 0.9669719 1.0087397 1.0671539 1.0794899 1.1860732 1.2305647 1.2425838 1.3214951 1.3780668 1.4637862 1.5289409 1.5460529 1.6200634 1.7077673 1.7164020 1.7572822 1.7689838 1.7931157 1.8622036 1.8771849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 447.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 142.678 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.16000 0.36000 0.06667 410 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501188 -3.5471186 -3.5458498 -3.5428939 -3.5402748 -3.5396005 -2.9735145 -2.9733776 -2.1785711 -2.1785169 -2.1781779 -2.1781599 -2.1772874 -2.1772492 -2.1771295 -2.1771119 -2.1760166 -2.1760018 -0.4298994 -0.3860743 0.0493552 0.0640451 0.0963251 0.1422582 0.1639177 0.2014246 0.2196920 0.2517357 0.2811382 0.2834395 0.3062581 0.3135816 0.3973090 0.4145435 0.4346645 0.4737519 0.7350176 0.7842731 0.8200416 0.8614605 0.8852447 0.9126804 0.9566171 1.0292804 1.0510257 1.0922217 1.1850547 1.2300974 1.2511833 1.3189058 1.3762901 1.4423475 1.5352120 1.5699210 1.6030449 1.7017208 1.7257212 1.7586420 1.7818276 1.7924200 1.8436734 1.8926871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 174.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.16000 0.36000 0.13333 411 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501184 -3.5471183 -3.5458497 -3.5428934 -3.5402730 -3.5395992 -2.9735143 -2.9733778 -2.1785616 -2.1785152 -2.1781742 -2.1781541 -2.1772764 -2.1772447 -2.1771313 -2.1770989 -2.1760106 -2.1759804 -0.4291323 -0.3870132 0.0467440 0.0620389 0.1020308 0.1427180 0.1633088 0.2019054 0.2196845 0.2510060 0.2805076 0.2841004 0.3062321 0.3133626 0.3932772 0.4164248 0.4436321 0.4736865 0.7185395 0.7876626 0.8128424 0.8520043 0.8859242 0.9241088 0.9454743 1.0322867 1.0707341 1.1022721 1.1842551 1.2274351 1.2689107 1.3166406 1.3660493 1.4151280 1.5446769 1.5690529 1.6163274 1.7044057 1.7162812 1.7607725 1.7859434 1.8171749 1.8379908 1.8986968 1.9897220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 468.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 282.499 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.36000 0.20000 412 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501172 -3.5471185 -3.5458493 -3.5428941 -3.5402739 -3.5395998 -2.9735139 -2.9733781 -2.1785676 -2.1784926 -2.1781732 -2.1781556 -2.1772608 -2.1772392 -2.1771271 -2.1771149 -2.1760105 -2.1759947 -0.4279371 -0.3884625 0.0436683 0.0594023 0.1095256 0.1433325 0.1623067 0.2025905 0.2196527 0.2500096 0.2800615 0.2843577 0.3061885 0.3130042 0.3911443 0.4176795 0.4531868 0.4757542 0.7008021 0.7656090 0.8261874 0.8469674 0.8844420 0.9255856 0.9402509 1.0309080 1.1042216 1.1165702 1.1859314 1.2216140 1.2725062 1.3241894 1.3543042 1.4000947 1.5299135 1.5698313 1.6492964 1.6854229 1.7275479 1.7671674 1.7788848 1.8266712 1.8640198 1.8940467 1.9586953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 402.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 234.333 Mflops Seclr4(Backtransform (CPU)) : 0.090 65.071 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 1.9 K= 0.16000 0.36000 0.26667 413 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501177 -3.5471181 -3.5458492 -3.5428941 -3.5402737 -3.5396006 -2.9735135 -2.9733785 -2.1785668 -2.1784968 -2.1781706 -2.1781549 -2.1772575 -2.1772422 -2.1771319 -2.1771230 -2.1760313 -2.1760005 -0.4264482 -0.3902428 0.0409438 0.0565287 0.1175145 0.1439501 0.1609251 0.2033321 0.2196012 0.2490041 0.2798594 0.2840672 0.3061486 0.3126059 0.3914918 0.4186299 0.4574685 0.4838969 0.6820403 0.7449188 0.8191845 0.8658004 0.8843203 0.9150608 0.9368486 1.0477388 1.0983597 1.1607392 1.1927372 1.2123623 1.2644580 1.3081930 1.3825496 1.3837186 1.5136646 1.5897806 1.6285552 1.6953401 1.7395720 1.7741939 1.7818954 1.8317818 1.8506933 1.8956469 1.9604016 1.9942446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 677.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.520 65.973 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 4.9 K= 0.16000 0.36000 0.33333 414 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501171 -3.5471190 -3.5458503 -3.5428945 -3.5402739 -3.5396009 -2.9735131 -2.9733789 -2.1785674 -2.1785030 -2.1781725 -2.1781610 -2.1772605 -2.1772397 -2.1771457 -2.1771146 -2.1760254 -2.1759984 -0.4248755 -0.3920945 0.0389540 0.0537935 0.1250366 0.1444676 0.1592013 0.2039861 0.2195199 0.2481850 0.2798768 0.2832939 0.3061107 0.3122631 0.3938096 0.4192986 0.4570262 0.4962394 0.6635019 0.7288232 0.8108567 0.8764768 0.8858092 0.9150264 0.9337074 1.0685948 1.0885593 1.1783781 1.2044146 1.2208866 1.2581664 1.2919516 1.3563916 1.4226687 1.5111141 1.5947132 1.6174774 1.6929268 1.7350591 1.7859997 1.7977005 1.7988438 1.8510119 1.9088261 1.9533999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 5.8 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)) : 0.390 576.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.540 45.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.154 Mflops TIME HAMILT (CPU) = 0.2, HNS = 5.9, HORB = 0.0, DIAG = 7.0 K= 0.16000 0.36000 0.40000 415 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501169 -3.5471190 -3.5458499 -3.5428946 -3.5402745 -3.5396010 -2.9735128 -2.9733791 -2.1785625 -2.1785052 -2.1781744 -2.1781599 -2.1772542 -2.1772422 -2.1771593 -2.1771120 -2.1760203 -2.1760143 -0.4235121 -0.3936751 0.0377604 0.0516071 0.1312081 0.1448206 0.1573293 0.2044508 0.2194316 0.2476647 0.2801102 0.2822806 0.3060944 0.3120385 0.3969183 0.4195839 0.4553900 0.5077688 0.6480451 0.7175231 0.8066237 0.8685856 0.8850162 0.9309991 0.9397665 1.0550023 1.1077828 1.1714690 1.2059120 1.2413454 1.2603986 1.2960782 1.3283404 1.4444246 1.5171106 1.5905966 1.6354354 1.6734886 1.7092695 1.7707996 1.7984365 1.8246915 1.8372668 1.9424975 1.9515323 1.9875080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 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 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 492.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 79.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.8, HORB = 0.0, DIAG = 4.2 K= 0.16000 0.36000 0.46667 416 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501173 -3.5471183 -3.5458494 -3.5428944 -3.5402742 -3.5396010 -2.9735126 -2.9733793 -2.1785296 -2.1785021 -2.1781736 -2.1781510 -2.1772733 -2.1772268 -2.1771502 -2.1771120 -2.1760107 -2.1760037 -0.4227016 -0.3946046 0.0372378 0.0503734 0.1349205 0.1449945 0.1559115 0.2046857 0.2193726 0.2474298 0.2805783 0.2813213 0.3060927 0.3119406 0.3991791 0.4195670 0.4542165 0.5148330 0.6390354 0.7115155 0.8055277 0.8607791 0.8849791 0.9300187 0.9642880 1.0326719 1.1334574 1.1564955 1.2127824 1.2329830 1.2697586 1.3060165 1.3211785 1.4362600 1.5342883 1.6090586 1.6403176 1.6527992 1.6823461 1.7587668 1.8064849 1.8164596 1.8701932 1.9142539 1.9608751 1.9730385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.3 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)) : 0.410 553.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 86.966 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.047 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 4.1 K= 0.16000 0.40000 0.00000 417 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5498201 -3.5476420 -3.5453395 -3.5431959 -3.5401809 -3.5396911 -2.9734926 -2.9733930 -2.1785784 -2.1785140 -2.1781978 -2.1781947 -2.1772843 -2.1772634 -2.1771164 -2.1771110 -2.1760262 -2.1760005 -0.4207510 -0.3878922 0.0452882 0.0530866 0.1056434 0.1442353 0.1680943 0.1951173 0.2266594 0.2467836 0.2806157 0.2807495 0.3015497 0.3101879 0.3930543 0.4032984 0.4344849 0.4681521 0.7579926 0.7719940 0.8156923 0.8644704 0.8786515 0.9030710 0.9804806 1.0102283 1.0590849 1.0682086 1.2047848 1.2193655 1.2860690 1.3645310 1.3759206 1.4571873 1.5472850 1.5580790 1.6259813 1.6766536 1.7022387 1.7491079 1.7642678 1.7885743 1.8905878 1.9006193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 749.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 212.535 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.16000 0.40000 0.06667 418 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498197 -3.5476417 -3.5453395 -3.5431947 -3.5401807 -3.5396915 -2.9734925 -2.9733931 -2.1785620 -2.1785197 -2.1781964 -2.1781820 -2.1772742 -2.1772616 -2.1771240 -2.1771084 -2.1760142 -2.1760087 -0.4205404 -0.3881151 0.0442302 0.0525558 0.1073140 0.1444253 0.1679818 0.1952968 0.2266486 0.2466242 0.2796199 0.2814391 0.3015396 0.3100612 0.3913566 0.4061043 0.4365127 0.4682884 0.7419839 0.7854776 0.8063378 0.8712636 0.8799144 0.9020184 0.9624023 1.0312980 1.0396036 1.0920694 1.2040178 1.2246652 1.2877875 1.3596076 1.3722263 1.4462222 1.5372889 1.5889421 1.6019344 1.6788888 1.7260295 1.7505758 1.7570891 1.7967049 1.8748750 1.9018479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 379.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 172.823 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.3 K= 0.16000 0.40000 0.13333 419 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498196 -3.5476415 -3.5453393 -3.5431946 -3.5401792 -3.5396902 -2.9734923 -2.9733932 -2.1785601 -2.1785152 -2.1781881 -2.1781698 -2.1772624 -2.1772521 -2.1771169 -2.1771047 -2.1760034 -2.1759919 -0.4199287 -0.3887623 0.0415646 0.0510101 0.1118057 0.1449267 0.1676491 0.1958105 0.2266018 0.2461802 0.2784915 0.2816835 0.3015082 0.3096959 0.3896191 0.4106540 0.4426910 0.4688227 0.7214614 0.7730084 0.8168685 0.8667758 0.8875371 0.9052475 0.9454482 1.0091771 1.0817921 1.1113235 1.2033859 1.2374685 1.2936196 1.3478745 1.3572677 1.4291833 1.5393220 1.5665045 1.6331324 1.6843321 1.7229102 1.7495705 1.7900899 1.8107750 1.8531798 1.8894504 1.9854714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.400 158.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 156.172 Mflops Seclr4(Backtransform (CPU)) : 0.090 64.266 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 3.4 K= 0.16000 0.40000 0.20000 420 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498194 -3.5476419 -3.5453391 -3.5431950 -3.5401800 -3.5396910 -2.9734920 -2.9733935 -2.1785624 -2.1785105 -2.1781856 -2.1781690 -2.1772838 -2.1772532 -2.1771206 -2.1771101 -2.1760136 -2.1760006 -0.4189777 -0.3897662 0.0382806 0.0486761 0.1179689 0.1455808 0.1670972 0.1965748 0.2265300 0.2455436 0.2774435 0.2812832 0.3014536 0.3092096 0.3899490 0.4142542 0.4519832 0.4704664 0.7011050 0.7486783 0.8279697 0.8660752 0.8881348 0.9079956 0.9364501 1.0040512 1.1179793 1.1287472 1.2047796 1.2484224 1.2995105 1.3342032 1.3422601 1.4152398 1.5301860 1.5641279 1.6587806 1.6894029 1.7027795 1.7603350 1.8145104 1.8302574 1.8460925 1.8761550 1.9610464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1075.555 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.320 171.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 123.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 3.8 K= 0.16000 0.40000 0.26667 421 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498198 -3.5476417 -3.5453396 -3.5431951 -3.5401800 -3.5396921 -2.9734917 -2.9733938 -2.1785560 -2.1785145 -2.1781755 -2.1781719 -2.1772859 -2.1772591 -2.1771367 -2.1771267 -2.1760297 -2.1760014 -0.4177961 -0.3910092 0.0351842 0.0459517 0.1246517 0.1462136 0.1663288 0.1974610 0.2264482 0.2448560 0.2766116 0.2803141 0.3014033 0.3087521 0.3923085 0.4168062 0.4599644 0.4761815 0.6804878 0.7266591 0.8199822 0.8755202 0.8925005 0.9032369 0.9321364 1.0207630 1.1142918 1.1669621 1.2146717 1.2454103 1.2939005 1.3133453 1.3643980 1.3975777 1.5229688 1.5826129 1.6390287 1.6793218 1.7223987 1.7579615 1.8089233 1.8297225 1.8724892 1.8801342 1.9593490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1490.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 860.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 152.922 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.16000 0.40000 0.33333 422 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498187 -3.5476419 -3.5453392 -3.5431950 -3.5401800 -3.5396919 -2.9734914 -2.9733940 -2.1785494 -2.1784979 -2.1781802 -2.1781593 -2.1772623 -2.1772441 -2.1771459 -2.1771238 -2.1760238 -2.1760025 -0.4165514 -0.3923126 0.0327441 0.0432993 0.1308820 0.1467202 0.1653800 0.1983140 0.2263658 0.2442533 0.2760560 0.2790197 0.3013669 0.3084205 0.3958521 0.4186549 0.4629465 0.4877441 0.6601083 0.7094331 0.8094910 0.8647035 0.8937850 0.9240984 0.9307331 1.0480718 1.1004765 1.1785953 1.2267075 1.2511060 1.2841186 1.3033637 1.3729307 1.4050478 1.5264530 1.5998003 1.6095510 1.6807164 1.7210349 1.7312513 1.8016501 1.8361366 1.8688146 1.9163424 1.9735603 1.9980751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 299.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 234.121 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 2.1 K= 0.16000 0.40000 0.40000 423 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498184 -3.5476418 -3.5453392 -3.5431952 -3.5401809 -3.5396915 -2.9734912 -2.9733942 -2.1785488 -2.1784997 -2.1781739 -2.1781596 -2.1772719 -2.1772491 -2.1771515 -2.1771119 -2.1760251 -2.1760084 -0.4154757 -0.3934348 0.0311413 0.0411763 0.1358037 0.1470493 0.1643949 0.1989716 0.2262976 0.2438304 0.2758137 0.2777250 0.3013396 0.3082259 0.3993346 0.4199121 0.4637455 0.4999809 0.6425272 0.6976398 0.8026009 0.8509129 0.8932333 0.9270801 0.9575598 1.0665966 1.0908221 1.1690566 1.2201218 1.2554830 1.2972667 1.3131801 1.3524510 1.4373598 1.5270620 1.5899870 1.6238796 1.6732094 1.6850275 1.7304870 1.7809493 1.8260569 1.8912676 1.9501384 1.9799385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1891.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 133.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 104.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 4.7 K= 0.16000 0.40000 0.46667 424 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5498185 -3.5476419 -3.5453397 -3.5431956 -3.5401809 -3.5396919 -2.9734911 -2.9733943 -2.1785348 -2.1785065 -2.1781810 -2.1781633 -2.1772771 -2.1772516 -2.1771531 -2.1771214 -2.1760152 -2.1760107 -0.4148370 -0.3940992 0.0303722 0.0399865 0.1385893 0.1472046 0.1637051 0.1993284 0.2262559 0.2436193 0.2758789 0.2767847 0.3013252 0.3081388 0.4014893 0.4205616 0.4639590 0.5079581 0.6318422 0.6915649 0.7996309 0.8425162 0.8931671 0.9262788 0.9853210 1.0477756 1.1172603 1.1470308 1.2239246 1.2376545 1.3175545 1.3328655 1.3387342 1.4449744 1.5313962 1.6001302 1.6271863 1.6457047 1.6759020 1.7319628 1.7696898 1.8080760 1.9313506 1.9524647 1.9713876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 727.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 532.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 87.882 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.16000 0.44000 0.00000 425 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5494665 -3.5481461 -3.5448464 -3.5435457 -3.5400828 -3.5397862 -2.9734706 -2.9734103 -2.1785527 -2.1785073 -2.1781996 -2.1781747 -2.1772692 -2.1772446 -2.1771122 -2.1771056 -2.1760055 -2.1759944 -0.4118147 -0.3916075 0.0410181 0.0447723 0.1179577 0.1431230 0.1724489 0.1887687 0.2327171 0.2430570 0.2792615 0.2797924 0.2987048 0.3056922 0.3891278 0.3951430 0.4403788 0.4615463 0.7726474 0.7728328 0.8037234 0.8432645 0.8888474 0.9027572 0.9959367 1.0147447 1.0464390 1.0520827 1.2103554 1.2130958 1.3493650 1.3782043 1.3872450 1.4743689 1.5607411 1.5686727 1.6002350 1.6174102 1.6791789 1.7108845 1.8007403 1.8292096 1.9133104 1.9233977 1.9978040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 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) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 621.246 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.770 126.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 232.967 Mflops Seclr4(Backtransform (CPU)) : 0.220 25.959 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.4 K= 0.16000 0.44000 0.06667 426 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494670 -3.5481459 -3.5448467 -3.5435462 -3.5400835 -3.5397868 -2.9734706 -2.9734103 -2.1785484 -2.1785176 -2.1781997 -2.1781822 -2.1772689 -2.1772631 -2.1771226 -2.1771119 -2.1760147 -2.1760077 -0.4116702 -0.3917283 0.0400490 0.0442477 0.1192121 0.1434295 0.1724313 0.1889351 0.2326829 0.2429664 0.2785506 0.2799328 0.2986887 0.3055456 0.3885685 0.3977284 0.4418111 0.4620226 0.7498808 0.7798826 0.8062122 0.8558759 0.8875732 0.9016416 0.9697355 1.0130033 1.0491884 1.0848883 1.2096720 1.2170331 1.3493496 1.3728187 1.3813602 1.4710148 1.5439048 1.5861868 1.5931071 1.6136272 1.7074663 1.7122839 1.7976549 1.8329313 1.8946768 1.9178467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 412.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 89.376 Mflops Seclr4(Backtransform (CPU)) : 0.230 24.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.0, HORB = 0.0, DIAG = 4.1 K= 0.16000 0.44000 0.13333 427 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494674 -3.5481463 -3.5448466 -3.5435466 -3.5400819 -3.5397854 -2.9734705 -2.9734104 -2.1785485 -2.1785232 -2.1781992 -2.1781891 -2.1772676 -2.1772629 -2.1771171 -2.1771106 -2.1759940 -2.1759907 -0.4112499 -0.3920804 0.0375684 0.0426785 0.1226290 0.1442539 0.1723827 0.1894239 0.2326042 0.2427142 0.2773117 0.2795868 0.2986422 0.3051939 0.3890373 0.4027791 0.4462484 0.4634948 0.7268662 0.7582193 0.8259097 0.8736416 0.8832202 0.9011037 0.9466394 0.9855757 1.0935033 1.1137628 1.2099673 1.2290917 1.3465162 1.3523893 1.3720514 1.4642814 1.5405318 1.5592103 1.5935849 1.6443258 1.7077341 1.7592973 1.7903809 1.8431750 1.8623522 1.9054171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 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)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 112.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.090 58.296 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 7.1 K= 0.16000 0.44000 0.20000 428 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494674 -3.5481458 -3.5448463 -3.5435461 -3.5400827 -3.5397864 -2.9734703 -2.9734106 -2.1785480 -2.1785217 -2.1781808 -2.1781723 -2.1772774 -2.1772583 -2.1771164 -2.1771127 -2.1760122 -2.1759997 -0.4105988 -0.3926306 0.0343880 0.0402798 0.1273702 0.1453421 0.1722996 0.1901897 0.2324972 0.2423490 0.2759255 0.2785918 0.2985808 0.3047765 0.3914773 0.4079389 0.4536590 0.4661853 0.7044835 0.7334809 0.8346641 0.8760306 0.8879497 0.9041034 0.9342019 0.9769517 1.1278143 1.1371020 1.2147127 1.2499774 1.3236112 1.3317268 1.3714987 1.4561581 1.5352872 1.5545989 1.5978707 1.6541878 1.7066398 1.7757842 1.8042594 1.8400467 1.8677042 1.8973682 1.9888200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 454.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 204.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.16000 0.44000 0.26667 429 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494669 -3.5481459 -3.5448459 -3.5435464 -3.5400827 -3.5397863 -2.9734701 -2.9734107 -2.1785470 -2.1785116 -2.1781786 -2.1781752 -2.1772826 -2.1772420 -2.1771340 -2.1771218 -2.1760107 -2.1759967 -0.4097942 -0.3933189 0.0312262 0.0374946 0.1324980 0.1464213 0.1721746 0.1911309 0.2323750 0.2419387 0.2746284 0.2771514 0.2985213 0.3044217 0.3953542 0.4122296 0.4622689 0.4713898 0.6825015 0.7107378 0.8254150 0.8643332 0.9026189 0.9115591 0.9296363 0.9927918 1.1284858 1.1634887 1.2346008 1.2598848 1.3051730 1.3141732 1.3812005 1.4436262 1.5331426 1.5708564 1.6030347 1.6393405 1.6924041 1.7481089 1.8222895 1.8758907 1.8763338 1.9075123 1.9770544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1091.528 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.300 99.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.330 36.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.3, HORB = 0.0, DIAG = 10.7 K= 0.16000 0.44000 0.33333 430 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494670 -3.5481463 -3.5448466 -3.5435468 -3.5400828 -3.5397876 -2.9734700 -2.9734109 -2.1785506 -2.1785174 -2.1781896 -2.1781762 -2.1772820 -2.1772705 -2.1771531 -2.1771356 -2.1760334 -2.1760130 -0.4089525 -0.3940504 0.0285843 0.0348217 0.1371708 0.1472996 0.1720054 0.1920898 0.2322591 0.2415544 0.2735718 0.2755740 0.2984727 0.3041794 0.3996397 0.4154271 0.4681050 0.4814227 0.6613654 0.6920906 0.8130492 0.8482059 0.9017836 0.9227748 0.9465295 1.0213210 1.1166954 1.1662033 1.2401704 1.2758656 1.2784736 1.3347456 1.3992077 1.4299889 1.5394493 1.5893043 1.6033106 1.6215392 1.6751434 1.7018971 1.8317228 1.8662961 1.9065746 1.9375003 1.9870315 1.9971952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1520.661 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 223.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.590 66.260 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.883 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 5.7 K= 0.16000 0.44000 0.40000 431 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494667 -3.5481465 -3.5448468 -3.5435466 -3.5400831 -3.5397868 -2.9734698 -2.9734110 -2.1785332 -2.1785169 -2.1781919 -2.1781759 -2.1772910 -2.1772628 -2.1771557 -2.1771146 -2.1760251 -2.1760061 -0.4082290 -0.3946876 0.0267469 0.0327201 0.1407174 0.1478938 0.1718285 0.1928790 0.2321738 0.2412690 0.2728873 0.2742090 0.2984428 0.3040512 0.4032287 0.4175764 0.4717142 0.4927539 0.6433700 0.6787640 0.8040454 0.8344197 0.9012693 0.9220310 0.9791572 1.0526543 1.0966484 1.1524763 1.2273324 1.2524432 1.3217743 1.3552182 1.4047133 1.4366360 1.5365641 1.5940566 1.6040008 1.6273722 1.6508556 1.6676391 1.8073632 1.8529413 1.9418907 1.9490748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 301.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 207.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.170 58.251 Mflops Seclr4(Backtransform (CPU)) : 0.110 52.261 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 6.6 K= 0.16000 0.44000 0.46667 432 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5494657 -3.5481460 -3.5448466 -3.5435469 -3.5400830 -3.5397866 -2.9734697 -2.9734110 -2.1785324 -2.1785035 -2.1781806 -2.1781639 -2.1772711 -2.1772656 -2.1771443 -2.1771177 -2.1760122 -2.1760034 -0.4078013 -0.3950683 0.0258228 0.0315594 0.1426340 0.1481875 0.1717087 0.1933248 0.2321289 0.2411215 0.2726167 0.2733575 0.2984303 0.3039947 0.4052465 0.4186732 0.4737378 0.5003088 0.6324875 0.6717142 0.7996267 0.8266547 0.9011099 0.9214202 1.0089613 1.0614094 1.0960586 1.1277492 1.2246726 1.2367482 1.3569066 1.3683510 1.3929772 1.4531580 1.5271267 1.5995121 1.6087905 1.6191341 1.6342964 1.6605816 1.7882403 1.8368673 1.9494045 1.9821453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 404.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 253.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.240 55.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 6.3 K= 0.16000 0.48000 0.00000 433 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5490659 -3.5486238 -3.5443776 -3.5439426 -3.5399838 -3.5398843 -2.9734494 -2.9734292 -2.1785408 -2.1785174 -2.1781794 -2.1781776 -2.1772630 -2.1772621 -2.1771124 -2.1771116 -2.1760006 -2.1759930 -0.4037578 -0.3969357 0.0390280 0.0401281 0.1292580 0.1380363 0.1772738 0.1827089 0.2372045 0.2402787 0.2788030 0.2790524 0.2985738 0.3012724 0.3881171 0.3900618 0.4472200 0.4544296 0.7763593 0.7800870 0.8045294 0.8217412 0.8965804 0.9012256 1.0122171 1.0214439 1.0325085 1.0371807 1.2110977 1.2111431 1.3776856 1.3852038 1.4269346 1.4923983 1.5373111 1.5592621 1.5908694 1.6044848 1.6632196 1.6700868 1.8460816 1.8599150 1.9122873 1.9234599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 527.250 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.710 62.688 Mflops Seclr4(Backtransform (CPU)) : 0.050 113.468 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 5.1 K= 0.16000 0.48000 0.06667 434 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490664 -3.5486233 -3.5443783 -3.5439421 -3.5399839 -3.5398849 -2.9734494 -2.9734292 -2.1785344 -2.1785232 -2.1781893 -2.1781785 -2.1772669 -2.1772585 -2.1771227 -2.1771159 -2.1760120 -2.1760054 -0.4036912 -0.3969583 0.0382104 0.0394839 0.1301407 0.1385876 0.1773357 0.1828337 0.2371647 0.2402235 0.2783044 0.2788306 0.2985410 0.3011846 0.3887501 0.3918102 0.4483157 0.4552263 0.7587461 0.7689796 0.8184805 0.8359690 0.8960621 0.9007279 0.9802816 0.9949743 1.0615167 1.0740411 1.2112617 1.2130988 1.3717741 1.3775173 1.4287263 1.4934944 1.5349337 1.5477766 1.5854809 1.6005921 1.6825212 1.6902530 1.8385036 1.8597761 1.8986885 1.9200092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 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) : 0.6 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 266.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.760 77.364 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 4.7 K= 0.16000 0.48000 0.13333 435 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490656 -3.5486233 -3.5443782 -3.5439428 -3.5399828 -3.5398834 -2.9734493 -2.9734292 -2.1785315 -2.1785242 -2.1781888 -2.1781831 -2.1772628 -2.1772587 -2.1771121 -2.1771072 -2.1759892 -2.1759871 -0.4034982 -0.3970259 0.0360400 0.0376559 0.1325466 0.1400819 0.1775274 0.1832131 0.2370565 0.2400725 0.2771644 0.2779915 0.2984477 0.3009676 0.3912214 0.3959190 0.4516770 0.4576575 0.7348003 0.7453001 0.8390629 0.8555478 0.8953864 0.9010224 0.9520804 0.9653753 1.1038997 1.1111354 1.2141837 1.2202394 1.3530343 1.3570836 1.4328313 1.4967799 1.5276455 1.5407736 1.5635193 1.6034383 1.7142841 1.7357552 1.8178808 1.8412841 1.8942790 1.9179969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 213.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 107.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.608 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 3.8 K= 0.16000 0.48000 0.20000 436 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490661 -3.5486233 -3.5443784 -3.5439429 -3.5399839 -3.5398843 -2.9734493 -2.9734292 -2.1785336 -2.1785259 -2.1781890 -2.1781825 -2.1772759 -2.1772619 -2.1771162 -2.1771153 -2.1760102 -2.1760013 -0.4032033 -0.3971364 0.0331040 0.0350119 0.1358589 0.1420989 0.1778468 0.1838309 0.2369000 0.2398477 0.2756505 0.2766065 0.2983376 0.3007206 0.3953207 0.4010623 0.4573849 0.4618137 0.7110563 0.7207959 0.8457641 0.8603662 0.9028164 0.9067129 0.9369916 0.9526989 1.1352629 1.1390959 1.2258151 1.2389779 1.3233730 1.3292533 1.4382579 1.5004223 1.5240077 1.5388837 1.5563645 1.5978994 1.7317431 1.7586185 1.8110378 1.8276202 1.9099124 1.9234955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 597.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 122.527 Mflops Seclr4(Backtransform (CPU)) : 0.150 38.450 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 3.0 K= 0.16000 0.48000 0.26667 437 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490667 -3.5486231 -3.5443790 -3.5439435 -3.5399836 -3.5398848 -2.9734492 -2.9734293 -2.1785394 -2.1785306 -2.1782003 -2.1781823 -2.1772805 -2.1772583 -2.1771319 -2.1771180 -2.1760183 -2.1760105 -0.4028450 -0.3972823 0.0300210 0.0320760 0.1393712 0.1441713 0.1782752 0.1846339 0.2367234 0.2395968 0.2740614 0.2749533 0.2982421 0.3005179 0.4001561 0.4061346 0.4649708 0.4679978 0.6882775 0.6977828 0.8352138 0.8486652 0.9099060 0.9155018 0.9419971 0.9659895 1.1418781 1.1540757 1.2546660 1.2646631 1.2966589 1.3003628 1.4453399 1.4980313 1.5249361 1.5400904 1.5664914 1.5905151 1.7029949 1.7252844 1.8432314 1.8624610 1.9198856 1.9357698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1273.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1091.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 203.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.272 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.8 K= 0.16000 0.48000 0.33333 438 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490662 -3.5486232 -3.5443791 -3.5439433 -3.5399841 -3.5398851 -2.9734491 -2.9734293 -2.1785425 -2.1785183 -2.1781922 -2.1781872 -2.1772842 -2.1772709 -2.1771413 -2.1771367 -2.1760295 -2.1760251 -0.4024773 -0.3974467 0.0273062 0.0293628 0.1424669 0.1459312 0.1787547 0.1854994 0.2365662 0.2393605 0.2726434 0.2733488 0.2981749 0.3003860 0.4046996 0.4103332 0.4725779 0.4767419 0.6673463 0.6777862 0.8211277 0.8331214 0.9095196 0.9166473 0.9695474 0.9947516 1.1335409 1.1503805 1.2516986 1.2643605 1.3012748 1.3247224 1.4544841 1.4885312 1.5278269 1.5432317 1.5832497 1.5905692 1.6619806 1.6785180 1.8629458 1.8778358 1.9295923 1.9442669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1900.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 304.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 109.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.324 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.6 K= 0.16000 0.48000 0.40000 439 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490657 -3.5486231 -3.5443788 -3.5439436 -3.5399844 -3.5398844 -2.9734491 -2.9734294 -2.1785306 -2.1785177 -2.1781881 -2.1781756 -2.1772873 -2.1772642 -2.1771491 -2.1771281 -2.1760312 -2.1760057 -0.4021672 -0.3975977 0.0253237 0.0272975 0.1447217 0.1471675 0.1791831 0.1862443 0.2364445 0.2391825 0.2716045 0.2720701 0.2981340 0.3003119 0.4081142 0.4132514 0.4790908 0.4859661 0.6503045 0.6625070 0.8102687 0.8206092 0.9089186 0.9159225 1.0029044 1.0278898 1.1140649 1.1332372 1.2342692 1.2430474 1.3444812 1.3628694 1.4628295 1.4802536 1.5239159 1.5440401 1.5975790 1.6052416 1.6254842 1.6339905 1.8396512 1.8592425 1.9559216 1.9631285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1543.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 771.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 283.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.344 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.48000 0.46667 440 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5490659 -3.5486240 -3.5443791 -3.5439439 -3.5399842 -3.5398849 -2.9734490 -2.9734294 -2.1785309 -2.1785271 -2.1781938 -2.1781865 -2.1772943 -2.1772821 -2.1771396 -2.1771280 -2.1760144 -2.1760093 -0.4019866 -0.3976912 0.0242870 0.0261829 0.1458953 0.1477926 0.1794375 0.1866768 0.2363763 0.2390825 0.2710721 0.2713455 0.2981114 0.3002799 0.4099097 0.4147343 0.4831405 0.4920163 0.6403492 0.6540123 0.8046154 0.8138327 0.9086304 0.9154816 1.0339095 1.0571045 1.0920487 1.1080353 1.2268451 1.2314152 1.3773631 1.3885028 1.4587787 1.4860017 1.5115668 1.5490840 1.5967000 1.6038165 1.6127747 1.6180437 1.8190494 1.8398132 1.9657594 1.9878885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 218.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.120 31.579 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 10.2 K= 0.20000 0.20000 0.00000 441 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5507872 -3.5473926 -3.5455372 -3.5422023 -3.5405357 -3.5393513 -2.9735802 -2.9733396 -2.1786528 -2.1784928 -2.1781112 -2.1781007 -2.1772301 -2.1772081 -2.1771371 -2.1770833 -2.1760330 -2.1760086 -0.4585992 -0.3861231 0.0413025 0.0930776 0.1170946 0.1275346 0.1539991 0.1977736 0.2171937 0.2784557 0.2814288 0.2880450 0.3189658 0.3247902 0.4101191 0.4564173 0.4658289 0.4663749 0.7262460 0.7775280 0.8272646 0.8917780 0.8988358 0.9473837 0.9487072 0.9586603 1.0162010 1.0487154 1.1725712 1.2294734 1.2615865 1.3126721 1.3660518 1.4026114 1.4313803 1.5670801 1.6085747 1.6169017 1.6429612 1.7466626 1.7645567 1.8331597 1.8498185 1.9010389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.8 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 918.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 76.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 77.931 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.7, HORB = 0.0, DIAG = 6.7 K= 0.20000 0.20000 0.06667 442 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507884 -3.5473938 -3.5455372 -3.5422019 -3.5405353 -3.5393512 -2.9735800 -2.9733397 -2.1786484 -2.1785071 -2.1781342 -2.1781118 -2.1772542 -2.1772104 -2.1771472 -2.1770903 -2.1760334 -2.1760199 -0.4582315 -0.3867251 0.0420835 0.0923958 0.1176750 0.1278967 0.1538251 0.1977462 0.2174387 0.2768572 0.2836070 0.2880915 0.3189745 0.3247848 0.4099772 0.4519940 0.4545146 0.4805352 0.7311246 0.7696153 0.8295130 0.8787983 0.9011049 0.9477932 0.9594495 0.9605642 1.0158328 1.0542212 1.1699559 1.2154412 1.2646426 1.3145982 1.3755710 1.3920477 1.4475105 1.5655507 1.5993628 1.6126933 1.6661672 1.7234448 1.7494306 1.8381543 1.8770231 1.9092362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 688.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 102.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 3.2 K= 0.20000 0.20000 0.13333 443 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507885 -3.5473939 -3.5455376 -3.5422019 -3.5405352 -3.5393512 -2.9735796 -2.9733401 -2.1786453 -2.1785086 -2.1781362 -2.1781146 -2.1772381 -2.1772114 -2.1771425 -2.1770931 -2.1760229 -2.1759963 -0.4571608 -0.3884552 0.0443300 0.0905298 0.1192637 0.1289512 0.1533141 0.1976787 0.2180424 0.2750316 0.2871824 0.2882160 0.3189882 0.3247719 0.4095181 0.4387583 0.4494335 0.4945960 0.7451880 0.7512543 0.8336187 0.8626073 0.8928867 0.9489633 0.9624293 0.9859117 1.0146948 1.0681324 1.1667624 1.1845452 1.2660621 1.3219637 1.3772334 1.3987927 1.4752806 1.5588690 1.5983717 1.6013937 1.6844979 1.7090684 1.7191970 1.8487641 1.9080937 1.9286677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 565.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 82.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.5, HORB = 0.0, DIAG = 3.9 K= 0.20000 0.20000 0.20000 444 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507882 -3.5473937 -3.5455366 -3.5422012 -3.5405335 -3.5393523 -2.9735790 -2.9733407 -2.1785911 -2.1785059 -2.1781296 -2.1781023 -2.1772332 -2.1772152 -2.1771404 -2.1770886 -2.1760244 -2.1759800 -0.4554882 -0.3910903 0.0477688 0.0878117 0.1215247 0.1306139 0.1524612 0.1976161 0.2186837 0.2740134 0.2884021 0.2911195 0.3190120 0.3247640 0.4086254 0.4268187 0.4426800 0.5073149 0.7307683 0.7670259 0.8329076 0.8496868 0.8839408 0.9506987 0.9634513 1.0090214 1.0126989 1.0883807 1.1459371 1.1726959 1.2645741 1.3355339 1.3613738 1.4256952 1.5056308 1.5405226 1.5898288 1.6154299 1.6469609 1.6953007 1.7577084 1.8502051 1.8873261 1.9643957 1.9772954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 305.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 89.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 4.0 K= 0.20000 0.20000 0.26667 445 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507882 -3.5473939 -3.5455363 -3.5422009 -3.5405333 -3.5393533 -2.9735782 -2.9733414 -2.1785726 -2.1785088 -2.1781308 -2.1780950 -2.1772292 -2.1772026 -2.1771669 -2.1770945 -2.1760307 -2.1759871 -0.4534005 -0.3942714 0.0520068 0.0845432 0.1240928 0.1327452 0.1512686 0.1975837 0.2190356 0.2738835 0.2886353 0.2950920 0.3190407 0.3247416 0.4071569 0.4165714 0.4359764 0.5174775 0.7139536 0.7949914 0.8162070 0.8505352 0.8783217 0.9525452 0.9641326 1.0097017 1.0150951 1.1042422 1.1188435 1.1924779 1.2633768 1.3435435 1.3534566 1.4442869 1.5106486 1.5386913 1.5809955 1.6215154 1.6465052 1.6811358 1.7992601 1.8223422 1.8785372 1.9239232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 368.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 129.604 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 2.8 K= 0.20000 0.20000 0.33333 446 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507885 -3.5473946 -3.5455360 -3.5422004 -3.5405336 -3.5393544 -2.9735776 -2.9733420 -2.1785682 -2.1785171 -2.1781267 -2.1780912 -2.1772433 -2.1772144 -2.1771538 -2.1770820 -2.1760288 -2.1760033 -0.4511907 -0.3975151 0.0566113 0.0809534 0.1265860 0.1351378 0.1497887 0.1975963 0.2189749 0.2744399 0.2888779 0.2987568 0.3190800 0.3247082 0.4051178 0.4084092 0.4306989 0.5240758 0.7041009 0.7950688 0.8275211 0.8555310 0.8751423 0.9533771 0.9655871 1.0052673 1.0075661 1.0636141 1.1561472 1.2224756 1.2646908 1.3249930 1.3702700 1.4426290 1.4815048 1.5667580 1.5754325 1.6195805 1.6757934 1.6850463 1.7857032 1.7992340 1.8754206 1.9260936 1.9945428 1.9992233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 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)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 851.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 88.381 Mflops Seclr4(Backtransform (CPU)) : 0.040 140.336 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.20000 0.20000 0.40000 447 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507887 -3.5473941 -3.5455362 -3.5422004 -3.5405339 -3.5393538 -2.9735770 -2.9733425 -2.1785630 -2.1785177 -2.1781467 -2.1781006 -2.1772352 -2.1771936 -2.1771513 -2.1770954 -2.1760174 -2.1759970 -0.4492745 -0.4002306 0.0611151 0.0772792 0.1285989 0.1374868 0.1481717 0.1976279 0.2186499 0.2752415 0.2890818 0.3016543 0.3191067 0.3246807 0.4027055 0.4029801 0.4274061 0.5271564 0.7016227 0.7760859 0.8602628 0.8630082 0.8732948 0.9497284 0.9688677 0.9955564 0.9975115 1.0315049 1.1912451 1.2570588 1.2694669 1.3074935 1.3726514 1.4235934 1.4706313 1.5474523 1.6155695 1.6272048 1.6802139 1.7236836 1.7629217 1.7652241 1.8570683 1.9213408 1.9723767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 230.400 Mflops Seclr4(Backtransform (CPU)) : 0.320 17.719 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.20000 0.20000 0.46667 448 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507899 -3.5473945 -3.5455364 -3.5422004 -3.5405347 -3.5393540 -2.9735767 -2.9733428 -2.1785644 -2.1785364 -2.1781515 -2.1781020 -2.1772308 -2.1771937 -2.1771638 -2.1771013 -2.1760296 -2.1760048 -0.4481360 -0.4018039 0.0646504 0.0742015 0.1297307 0.1391888 0.1468691 0.1976575 0.2183612 0.2758012 0.2891977 0.3032735 0.3191229 0.3246624 0.3997631 0.4015929 0.4259000 0.5280202 0.7031801 0.7638803 0.8632392 0.8722811 0.8987435 0.9331129 0.9748196 0.9840007 0.9878527 1.0179648 1.2141710 1.2773181 1.2874313 1.2929563 1.3573242 1.4050059 1.4830112 1.5257881 1.6300071 1.6559076 1.6859171 1.7143409 1.7613682 1.7721156 1.8256495 1.8897334 1.9638049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.590 135.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 209.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.8, HORB = 0.0, DIAG = 3.0 K= 0.20000 0.24000 0.00000 449 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5508137 -3.5468637 -3.5460773 -3.5421890 -3.5404748 -3.5394086 -2.9735636 -2.9733469 -2.1786001 -2.1784899 -2.1781138 -2.1781133 -2.1772574 -2.1772221 -2.1771384 -2.1770794 -2.1760281 -2.1759922 -0.4510420 -0.3842572 0.0490210 0.0874054 0.1096119 0.1250615 0.1566574 0.2019386 0.2141390 0.2688655 0.2814799 0.2834791 0.3179525 0.3206254 0.4105948 0.4379523 0.4564297 0.4615090 0.7173335 0.7770323 0.8452029 0.8765703 0.8966504 0.9436717 0.9589800 0.9890564 1.0280371 1.0474607 1.1749011 1.2419608 1.2644586 1.3004686 1.3742663 1.4309400 1.4409489 1.5735287 1.5928094 1.6378218 1.6491244 1.7506168 1.7783989 1.8113857 1.8638321 1.9128953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 307.917 Mflops Seclr4(Backtransform (CPU)) : 0.080 69.983 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.24000 0.06667 450 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508137 -3.5468639 -3.5460773 -3.5421899 -3.5404749 -3.5394072 -2.9735635 -2.9733470 -2.1786046 -2.1784973 -2.1781270 -2.1781145 -2.1772579 -2.1772215 -2.1771374 -2.1770964 -2.1760246 -2.1760075 -0.4506923 -0.3848016 0.0494520 0.0869489 0.1103261 0.1254304 0.1562892 0.2018902 0.2143935 0.2682743 0.2823775 0.2836990 0.3179521 0.3206190 0.4100753 0.4344427 0.4504528 0.4705583 0.7213672 0.7728015 0.8379901 0.8694789 0.8993943 0.9513841 0.9614125 0.9897720 1.0351204 1.0489526 1.1686997 1.2235761 1.2704831 1.3110524 1.3787075 1.4099491 1.4675618 1.5671079 1.5979127 1.6224960 1.6689308 1.7300259 1.7635237 1.8369607 1.8698819 1.9231771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 302.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 88.445 Mflops Seclr4(Backtransform (CPU)) : 0.290 19.177 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 4.3 K= 0.20000 0.24000 0.13333 451 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508140 -3.5468635 -3.5460771 -3.5421897 -3.5404743 -3.5394075 -2.9735631 -2.9733473 -2.1785971 -2.1784938 -2.1781280 -2.1781130 -2.1772497 -2.1772139 -2.1771259 -2.1770938 -2.1760090 -2.1759882 -0.4496743 -0.3863682 0.0506815 0.0856838 0.1123811 0.1264889 0.1551913 0.2017893 0.2150128 0.2670782 0.2834120 0.2854137 0.3179733 0.3206078 0.4083038 0.4271208 0.4444300 0.4831364 0.7310347 0.7614527 0.8273841 0.8564966 0.8975645 0.9609916 0.9743687 0.9917885 1.0426567 1.0652348 1.1562143 1.1901911 1.2744778 1.3315363 1.3840530 1.3984800 1.5016190 1.5544559 1.5984801 1.6128853 1.6921607 1.7079795 1.7362660 1.8694845 1.8902970 1.9367418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 551.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 94.575 Mflops Seclr4(Backtransform (CPU)) : 0.230 24.570 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 3.7 K= 0.20000 0.24000 0.20000 452 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508139 -3.5468641 -3.5460770 -3.5421895 -3.5404730 -3.5394088 -2.9735625 -2.9733479 -2.1785784 -2.1784945 -2.1781301 -2.1781260 -2.1772441 -2.1772301 -2.1771285 -2.1770908 -2.1760210 -2.1759761 -0.4480843 -0.3887605 0.0525325 0.0838454 0.1155569 0.1280924 0.1533777 0.2016992 0.2156483 0.2660983 0.2838188 0.2885061 0.3179970 0.3205919 0.4049197 0.4202448 0.4387614 0.4957640 0.7278241 0.7634968 0.8196618 0.8428662 0.8951539 0.9608300 0.9892565 0.9962945 1.0441766 1.0989565 1.1430785 1.1579806 1.2751746 1.3503993 1.3671775 1.4195196 1.5238990 1.5434579 1.5904545 1.6282209 1.6674043 1.6974802 1.7592273 1.8667644 1.9143633 1.9572196 1.9987784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 3.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.850 76.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.740 77.391 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.2, HORB = 0.0, DIAG = 6.7 K= 0.20000 0.24000 0.26667 453 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508139 -3.5468643 -3.5460769 -3.5421895 -3.5404736 -3.5394098 -2.9735619 -2.9733485 -2.1785673 -2.1784969 -2.1781513 -2.1781277 -2.1772489 -2.1772283 -2.1771557 -2.1770977 -2.1760277 -2.1759970 -0.4460991 -0.3916594 0.0547457 0.0817016 0.1195626 0.1300186 0.1508889 0.2016728 0.2159637 0.2657361 0.2842261 0.2917026 0.3180170 0.3205698 0.4003398 0.4149566 0.4339468 0.5070832 0.7095698 0.7844776 0.8087414 0.8380123 0.8938132 0.9589479 0.9922234 0.9984788 1.0456223 1.1077831 1.1384070 1.1629492 1.2749326 1.3485407 1.3643418 1.4407581 1.4987954 1.5759000 1.5869797 1.6382658 1.6536276 1.6879667 1.7981921 1.8475789 1.9089670 1.9515199 1.9991889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 576.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 151.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.4 K= 0.20000 0.24000 0.33333 454 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508149 -3.5468648 -3.5460768 -3.5421893 -3.5404738 -3.5394107 -2.9735613 -2.9733491 -2.1785662 -2.1785090 -2.1781563 -2.1781283 -2.1772591 -2.1772242 -2.1771616 -2.1771038 -2.1760332 -2.1760066 -0.4439970 -0.3946270 0.0570191 0.0795281 0.1240575 0.1319644 0.1478140 0.2017207 0.2158391 0.2659778 0.2846327 0.2945160 0.3180358 0.3205422 0.3959520 0.4107455 0.4306328 0.5158972 0.6936622 0.7854807 0.8197119 0.8417746 0.8930214 0.9559294 0.9900939 0.9918929 1.0446569 1.0730077 1.1727594 1.1939410 1.2760581 1.3307527 1.3654935 1.4481581 1.4811707 1.5760488 1.6133556 1.6313275 1.6720692 1.6958328 1.8014862 1.8353615 1.8937965 1.9342005 1.9639639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.310 93.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.240 54.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 7.6 K= 0.20000 0.24000 0.40000 455 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508148 -3.5468647 -3.5460770 -3.5421892 -3.5404734 -3.5394102 -2.9735608 -2.9733495 -2.1785591 -2.1785157 -2.1781562 -2.1781130 -2.1772473 -2.1772065 -2.1771564 -2.1770958 -2.1760202 -2.1759968 -0.4421729 -0.3971217 0.0589863 0.0776577 0.1286366 0.1335597 0.1443431 0.2018135 0.2154431 0.2665060 0.2849738 0.2965892 0.3180491 0.3205180 0.3927962 0.4075606 0.4287757 0.5214779 0.6837153 0.7723594 0.8381782 0.8599106 0.8924353 0.9487093 0.9795995 0.9846093 1.0384576 1.0535398 1.2035149 1.2318478 1.2801327 1.3152989 1.3482287 1.4392291 1.4822421 1.5588429 1.6363645 1.6551516 1.6800738 1.7223349 1.7900842 1.8038051 1.8615531 1.9221616 1.9699659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 3.7 Wall Time for VxV (hns) : 0.4 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 361.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 153.959 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 2.5 K= 0.20000 0.24000 0.46667 456 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508150 -3.5468651 -3.5460772 -3.5421893 -3.5404742 -3.5394103 -2.9735605 -2.9733498 -2.1785583 -2.1785181 -2.1781594 -2.1781161 -2.1772391 -2.1772108 -2.1771697 -2.1771037 -2.1760181 -2.1760020 -0.4410881 -0.3985715 0.0601829 0.0765168 0.1325277 0.1343430 0.1411726 0.2018867 0.2151082 0.2669069 0.2851660 0.2976721 0.3180469 0.3205043 0.3911978 0.4058237 0.4279757 0.5239720 0.6794542 0.7642486 0.8427940 0.8920118 0.8927349 0.9278881 0.9730690 0.9777370 1.0324449 1.0490109 1.2295117 1.2547550 1.2851331 1.3069502 1.3283082 1.4206269 1.5016118 1.5374313 1.6404054 1.6836939 1.7030878 1.7440659 1.7583777 1.7926218 1.8348006 1.8916829 1.9891946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 692.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 172.667 Mflops Seclr4(Backtransform (CPU)) : 0.330 17.192 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.4 K= 0.20000 0.28000 0.00000 457 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507713 -3.5466251 -3.5463298 -3.5422458 -3.5404060 -3.5394739 -2.9735453 -2.9733558 -2.1785943 -2.1784756 -2.1781455 -2.1781339 -2.1772826 -2.1772383 -2.1771408 -2.1771024 -2.1760238 -2.1760152 -0.4426158 -0.3827882 0.0542604 0.0849882 0.0927216 0.1318257 0.1594653 0.2070911 0.2104279 0.2596343 0.2795963 0.2810836 0.3159010 0.3175614 0.4114914 0.4206003 0.4442377 0.4584595 0.7138548 0.7704272 0.8443578 0.8750506 0.8968975 0.9332448 0.9643941 1.0198396 1.0365396 1.0719348 1.1719935 1.2518989 1.2638004 1.2877728 1.3864272 1.4433384 1.4777899 1.5719400 1.5848428 1.6578393 1.6607183 1.7479263 1.7739929 1.8216885 1.8867205 1.9028233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 482.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 425.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 203.833 Mflops Seclr4(Backtransform (CPU)) : 0.040 139.965 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.20000 0.28000 0.06667 458 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507708 -3.5466250 -3.5463293 -3.5422459 -3.5404057 -3.5394722 -2.9735452 -2.9733559 -2.1785948 -2.1784695 -2.1781456 -2.1781308 -2.1772677 -2.1772310 -2.1771271 -2.1771045 -2.1760080 -2.1759854 -0.4422902 -0.3832633 0.0541342 0.0839730 0.0945197 0.1321075 0.1590153 0.2069323 0.2107956 0.2592656 0.2795313 0.2818835 0.3158962 0.3175624 0.4097851 0.4186133 0.4445681 0.4617917 0.7161414 0.7698482 0.8314905 0.8683135 0.9045735 0.9367863 0.9665460 1.0309297 1.0372409 1.0709986 1.1648100 1.2315681 1.2745992 1.3005738 1.3882797 1.4239427 1.5012595 1.5642937 1.5916588 1.6399843 1.6768131 1.7328423 1.7987543 1.8063969 1.8853887 1.9229918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 332.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 76.469 Mflops Seclr4(Backtransform (CPU)) : 0.020 276.217 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 4.4 K= 0.20000 0.28000 0.13333 459 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507704 -3.5466245 -3.5463292 -3.5422454 -3.5404037 -3.5394721 -2.9735449 -2.9733562 -2.1785733 -2.1784685 -2.1781575 -2.1781284 -2.1772516 -2.1772279 -2.1771243 -2.1770836 -2.1759884 -2.1759846 -0.4413427 -0.3846333 0.0538390 0.0820634 0.0986342 0.1329189 0.1576821 0.2066502 0.2116012 0.2583919 0.2796227 0.2836996 0.3158881 0.3175735 0.4044843 0.4162204 0.4432242 0.4709786 0.7203799 0.7670120 0.8135688 0.8528501 0.9083885 0.9511710 0.9692321 1.0361271 1.0625836 1.0693701 1.1508803 1.2014221 1.2788380 1.3303778 1.3909454 1.4011526 1.5353658 1.5514914 1.5909975 1.6383982 1.6910109 1.7192413 1.7667854 1.8548028 1.8865690 1.9488094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 319.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.790 76.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 4.5 K= 0.20000 0.28000 0.20000 460 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507713 -3.5466248 -3.5463291 -3.5422454 -3.5404041 -3.5394739 -2.9735444 -2.9733567 -2.1785633 -2.1784804 -2.1781605 -2.1781307 -2.1772596 -2.1772394 -2.1771316 -2.1770992 -2.1760258 -2.1759853 -0.4398638 -0.3867324 0.0535420 0.0800883 0.1038857 0.1341668 0.1555270 0.2064591 0.2123742 0.2575029 0.2799403 0.2858725 0.3158669 0.3175637 0.3979371 0.4146588 0.4403273 0.4828559 0.7165785 0.7652101 0.8082597 0.8354580 0.9085221 0.9565723 0.9775350 1.0353399 1.0685091 1.1047355 1.1390298 1.1701310 1.2794391 1.3536042 1.3780606 1.4066757 1.5216064 1.5775372 1.5921968 1.6526939 1.6840603 1.7081338 1.7645113 1.8852008 1.9027014 1.9625847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 720.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 137.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.20000 0.28000 0.26667 461 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507714 -3.5466250 -3.5463290 -3.5422447 -3.5404044 -3.5394743 -2.9735438 -2.9733572 -2.1785555 -2.1784826 -2.1781615 -2.1781278 -2.1772648 -2.1772359 -2.1771407 -2.1770960 -2.1760195 -2.1759878 -0.4380171 -0.3892859 0.0533824 0.0782479 0.1096736 0.1356888 0.1526670 0.2064388 0.2127780 0.2569923 0.2804039 0.2879520 0.3158431 0.3175317 0.3922849 0.4132638 0.4372504 0.4950346 0.6998872 0.7693409 0.8132132 0.8251794 0.9081266 0.9512343 0.9829945 1.0320625 1.0739517 1.1198286 1.1482232 1.1599366 1.2787234 1.3439512 1.3733721 1.4282796 1.5033824 1.5924682 1.6156774 1.6561995 1.6712479 1.7022497 1.7931780 1.8767101 1.9190934 1.9709960 1.9733117 1.9947933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 193.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.810 77.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 5.0 K= 0.20000 0.28000 0.33333 462 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507717 -3.5466251 -3.5463299 -3.5422448 -3.5404051 -3.5394755 -2.9735433 -2.9733577 -2.1785541 -2.1784874 -2.1781657 -2.1781365 -2.1772688 -2.1772455 -2.1771614 -2.1771067 -2.1760232 -2.1760035 -0.4360616 -0.3919135 0.0533861 0.0766648 0.1154576 0.1372459 0.1493160 0.2065809 0.2126823 0.2569604 0.2808922 0.2895984 0.3158195 0.3174531 0.3881858 0.4119992 0.4347843 0.5059282 0.6807180 0.7687958 0.8141876 0.8389488 0.9071281 0.9421919 0.9810119 1.0208668 1.0818409 1.0995253 1.1610055 1.2027818 1.2786348 1.3257878 1.3550873 1.4511330 1.4983237 1.5917738 1.6268850 1.6610884 1.6858132 1.7048521 1.8148410 1.8628958 1.9024782 1.9400530 1.9480153 1.9992120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 374.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 145.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 2.6 K= 0.20000 0.28000 0.40000 463 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507714 -3.5466249 -3.5463301 -3.5422447 -3.5404049 -3.5394751 -2.9735428 -2.9733581 -2.1785509 -2.1784870 -2.1781638 -2.1781335 -2.1772443 -2.1772274 -2.1771595 -2.1771075 -2.1760133 -2.1759976 -0.4343635 -0.3941329 0.0534884 0.0754834 0.1205897 0.1385403 0.1459207 0.2068376 0.2122413 0.2572271 0.2813012 0.2906649 0.3158085 0.3173706 0.3856481 0.4110890 0.4332028 0.5141692 0.6657741 0.7627556 0.8177517 0.8645019 0.9052392 0.9312899 0.9774228 0.9999866 1.0852514 1.0901306 1.1845220 1.2402512 1.2814942 1.3087227 1.3319231 1.4528764 1.5066930 1.5796880 1.6420856 1.6659748 1.7124058 1.7185828 1.8173165 1.8276914 1.8718189 1.9247535 1.9572880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 678.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 101.559 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 3.2 K= 0.20000 0.28000 0.46667 464 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507708 -3.5466249 -3.5463304 -3.5422446 -3.5404048 -3.5394749 -2.9735426 -2.9733583 -2.1785402 -2.1784896 -2.1781607 -2.1781333 -2.1772564 -2.1772307 -2.1771689 -2.1771037 -2.1760148 -2.1759940 -0.4333530 -0.3954281 0.0535806 0.0748465 0.1239697 0.1392572 0.1434605 0.2070631 0.2118305 0.2574756 0.2815339 0.2911631 0.3158042 0.3173209 0.3844593 0.4106491 0.4324577 0.5186102 0.6577829 0.7580550 0.8213520 0.8912586 0.9039557 0.9171271 0.9753086 0.9814775 1.0836904 1.0901135 1.2136602 1.2442716 1.2821409 1.3099697 1.3184803 1.4356813 1.5310245 1.5579641 1.6576410 1.6744773 1.7190507 1.7559505 1.7818256 1.8123799 1.8551498 1.9009636 1.9868837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 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) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 212.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 88.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 4.4 K= 0.20000 0.32000 0.00000 465 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506595 -3.5471713 -3.5457980 -3.5423671 -3.5403290 -3.5395463 -2.9735257 -2.9733664 -2.1785754 -2.1784633 -2.1781505 -2.1781384 -2.1772767 -2.1772405 -2.1771181 -2.1771040 -2.1760097 -2.1759853 -0.4335965 -0.3820551 0.0534163 0.0764172 0.0897106 0.1385788 0.1624387 0.2059877 0.2130028 0.2514203 0.2763267 0.2801585 0.3109558 0.3172522 0.4066486 0.4117297 0.4314567 0.4549167 0.7160454 0.7622982 0.8263415 0.8879652 0.8906616 0.9285243 0.9717745 1.0178999 1.0776241 1.0866409 1.1726721 1.2478565 1.2680270 1.2995739 1.3945246 1.4575587 1.5023769 1.5637097 1.5927976 1.6766603 1.6805701 1.7447063 1.7619932 1.8448333 1.8665593 1.8940124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.490 149.154 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.570 139.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.490 65.109 Mflops Seclr4(Backtransform (CPU)) : 0.120 46.966 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 6.7 K= 0.20000 0.32000 0.06667 466 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506597 -3.5471717 -3.5457978 -3.5423672 -3.5403298 -3.5395447 -2.9735256 -2.9733665 -2.1785776 -2.1784702 -2.1781682 -2.1781468 -2.1772791 -2.1772497 -2.1771302 -2.1770984 -2.1760076 -2.1759962 -0.4333030 -0.3824507 0.0528814 0.0755044 0.0916732 0.1387713 0.1619853 0.2061250 0.2130786 0.2511518 0.2762837 0.2806126 0.3109480 0.3172251 0.4028181 0.4120600 0.4350841 0.4557984 0.7156881 0.7646964 0.8149170 0.8784586 0.9022520 0.9268555 0.9724217 1.0328012 1.0702782 1.0894241 1.1692107 1.2385454 1.2798747 1.3011874 1.3948849 1.4351650 1.5291094 1.5663864 1.5819518 1.6665123 1.6926662 1.7480734 1.7768625 1.8346970 1.8470995 1.9198236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 553.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.380 90.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 74.611 Mflops Seclr4(Backtransform (CPU)) : 0.170 32.824 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 6.5 K= 0.20000 0.32000 0.13333 467 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506595 -3.5471713 -3.5457976 -3.5423671 -3.5403278 -3.5395447 -2.9735253 -2.9733668 -2.1785630 -2.1784722 -2.1781680 -2.1781453 -2.1772720 -2.1772438 -2.1771239 -2.1771025 -2.1759882 -2.1759797 -0.4324485 -0.3835927 0.0515201 0.0736701 0.0963708 0.1393241 0.1606590 0.2064875 0.2132812 0.2504882 0.2762793 0.2817030 0.3109366 0.3171346 0.3962217 0.4120522 0.4403635 0.4602499 0.7137034 0.7670723 0.7993590 0.8581489 0.9169006 0.9310648 0.9713854 1.0557058 1.0702095 1.0915342 1.1637133 1.2179803 1.2891770 1.3197541 1.3921015 1.4081062 1.5498394 1.5663316 1.5851529 1.6741660 1.6964242 1.7447597 1.7914637 1.8247139 1.8525481 1.9422839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 486.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 88.825 Mflops Seclr4(Backtransform (CPU)) : 0.070 80.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 3.8 K= 0.20000 0.32000 0.20000 468 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506592 -3.5471712 -3.5457974 -3.5423663 -3.5403276 -3.5395454 -2.9735249 -2.9733672 -2.1785504 -2.1784742 -2.1781628 -2.1781370 -2.1772586 -2.1772467 -2.1771216 -2.1770838 -2.1760025 -2.1759856 -0.4311155 -0.3853489 0.0498455 0.0717695 0.1022905 0.1401600 0.1585731 0.2069562 0.2135150 0.2497253 0.2764641 0.2828902 0.3109193 0.3169822 0.3903380 0.4118633 0.4420310 0.4700606 0.7063197 0.7580569 0.8047199 0.8368643 0.9197725 0.9399956 0.9715941 1.0475806 1.0883128 1.1154396 1.1606615 1.1938361 1.2875746 1.3426790 1.3869223 1.3936644 1.5252131 1.5864769 1.6192226 1.6858506 1.6946676 1.7346225 1.7765493 1.8592588 1.8723652 1.9475696 1.9854891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 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)) : 1.580 137.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 132.772 Mflops Seclr4(Backtransform (CPU)) : 0.180 32.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.3, HORB = 0.0, DIAG = 4.0 K= 0.20000 0.32000 0.26667 469 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506600 -3.5471712 -3.5457972 -3.5423665 -3.5403283 -3.5395461 -2.9735244 -2.9733676 -2.1785481 -2.1784780 -2.1781720 -2.1781384 -2.1772753 -2.1772487 -2.1771251 -2.1770989 -2.1760176 -2.1759884 -0.4294521 -0.3874964 0.0482928 0.0700360 0.1085379 0.1411300 0.1559345 0.2074209 0.2136313 0.2491706 0.2768225 0.2838224 0.3108950 0.3167496 0.3860207 0.4117896 0.4415086 0.4825512 0.6898037 0.7507826 0.8168788 0.8264539 0.9198977 0.9343072 0.9755181 1.0479319 1.0838211 1.1465489 1.1656891 1.1847104 1.2839995 1.3311355 1.3748080 1.4152125 1.5161020 1.6005495 1.6454276 1.6688738 1.7099620 1.7260772 1.7948865 1.8680785 1.8894870 1.9321405 1.9718368 1.9925112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 185.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 358.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.20000 0.32000 0.33333 470 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506599 -3.5471715 -3.5457983 -3.5423665 -3.5403291 -3.5395471 -2.9735240 -2.9733680 -2.1785481 -2.1784818 -2.1781723 -2.1781433 -2.1772578 -2.1772555 -2.1771518 -2.1771091 -2.1760197 -2.1759991 -0.4276914 -0.3897186 0.0470983 0.0685766 0.1144523 0.1419887 0.1530949 0.2078249 0.2135358 0.2489669 0.2772438 0.2843451 0.3108727 0.3165055 0.3832469 0.4120081 0.4404992 0.4951152 0.6690937 0.7484134 0.8074281 0.8489718 0.9149529 0.9257517 0.9765601 1.0398131 1.0898615 1.1425031 1.1699037 1.2234307 1.2802450 1.3084685 1.3510555 1.4490492 1.5199996 1.6088139 1.6325017 1.6752851 1.7186746 1.7371181 1.8240296 1.8506615 1.8790387 1.9189605 1.9638495 1.9920802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.7 Wall Time for VxV (hns) : 0.5 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 252.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.760 50.250 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.280 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.8, HORB = 0.0, DIAG = 6.8 K= 0.20000 0.32000 0.40000 471 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506591 -3.5471717 -3.5457976 -3.5423665 -3.5403289 -3.5395468 -2.9735236 -2.9733684 -2.1785332 -2.1784797 -2.1781672 -2.1781393 -2.1772466 -2.1772331 -2.1771584 -2.1771071 -2.1760106 -2.1759920 -0.4261624 -0.3916064 0.0463275 0.0675051 0.1193672 0.1423917 0.1506699 0.2081437 0.2132798 0.2490414 0.2776218 0.2845097 0.3108600 0.3163113 0.3816888 0.4124642 0.4396616 0.5057474 0.6511734 0.7466067 0.8037192 0.8713612 0.9062812 0.9241417 0.9756707 1.0153279 1.1092643 1.1376201 1.1774903 1.2516816 1.2809520 1.2943683 1.3322500 1.4614810 1.5315329 1.6089129 1.6328831 1.6751524 1.7166701 1.7724985 1.8003085 1.8413508 1.8818541 1.9174451 1.9529174 1.9786222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1212.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 532.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.990 41.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.3, HORB = 0.0, DIAG = 7.5 K= 0.20000 0.32000 0.46667 472 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506591 -3.5471719 -3.5457982 -3.5423662 -3.5403283 -3.5395471 -2.9735234 -2.9733685 -2.1785326 -2.1784799 -2.1781677 -2.1781410 -2.1772689 -2.1772393 -2.1771567 -2.1771058 -2.1759996 -2.1759925 -0.4252523 -0.3927128 0.0459581 0.0669340 0.1223489 0.1422461 0.1493613 0.2083281 0.2130588 0.2491667 0.2778387 0.2845052 0.3108499 0.3162210 0.3809960 0.4128485 0.4392114 0.5121170 0.6407233 0.7449962 0.8040055 0.8786234 0.9132861 0.9222316 0.9749293 0.9927021 1.1250069 1.1339441 1.1908831 1.2362035 1.2790886 1.3174813 1.3227547 1.4490578 1.5529471 1.5941450 1.6586760 1.6729532 1.7091868 1.7601015 1.8154985 1.8484260 1.8659968 1.8905521 1.9720051 1.9938854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.910 77.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 169.308 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.5, HORB = 0.0, DIAG = 4.9 K= 0.20000 0.36000 0.00000 473 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504822 -3.5477081 -3.5452776 -3.5425526 -3.5402472 -3.5396255 -2.9735054 -2.9733788 -2.1785628 -2.1784947 -2.1781793 -2.1781755 -2.1772909 -2.1772656 -2.1771196 -2.1771098 -2.1760134 -2.1760039 -0.4243145 -0.3823995 0.0483549 0.0620298 0.0999702 0.1443036 0.1656078 0.2007392 0.2192126 0.2445146 0.2738973 0.2787224 0.3063113 0.3163318 0.3961012 0.4072687 0.4239017 0.4507243 0.7231648 0.7555094 0.8082458 0.8673463 0.9077838 0.9338884 0.9810009 1.0192413 1.0882022 1.0909082 1.1951267 1.2359849 1.2809313 1.3353530 1.3970549 1.4665122 1.5162211 1.5571138 1.6026371 1.6843641 1.7103157 1.7399037 1.7711044 1.7795699 1.8852958 1.9003136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.3 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)) : 0.590 375.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 209.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.4, HORB = 0.0, DIAG = 2.1 K= 0.20000 0.36000 0.06667 474 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504816 -3.5477077 -3.5452771 -3.5425524 -3.5402477 -3.5396235 -2.9735053 -2.9733789 -2.1785451 -2.1784868 -2.1781769 -2.1781719 -2.1772868 -2.1772691 -2.1771229 -2.1771022 -2.1760082 -2.1759977 -0.4240618 -0.3827063 0.0477171 0.0617182 0.1012260 0.1443845 0.1652372 0.2009625 0.2192317 0.2443375 0.2738170 0.2789275 0.3063094 0.3162422 0.3934781 0.4076413 0.4277905 0.4511581 0.7188676 0.7608481 0.7981742 0.8779745 0.8977055 0.9319990 0.9780063 1.0373810 1.0663675 1.1085775 1.1947721 1.2370142 1.2848110 1.3322978 1.3941744 1.4445913 1.5462486 1.5608731 1.5824423 1.6985663 1.7168804 1.7463682 1.7710790 1.7811914 1.8584933 1.9160781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.700 81.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 153.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 4.7 K= 0.20000 0.36000 0.13333 475 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504808 -3.5477078 -3.5452769 -3.5425525 -3.5402460 -3.5396234 -2.9735051 -2.9733791 -2.1785466 -2.1784790 -2.1781761 -2.1781555 -2.1772850 -2.1772585 -2.1771283 -2.1771083 -2.1759961 -2.1759798 -0.4233275 -0.3835944 0.0460581 0.0608671 0.1046263 0.1445968 0.1641782 0.2015652 0.2192792 0.2438710 0.2736614 0.2793744 0.3062923 0.3159739 0.3888328 0.4080668 0.4361061 0.4531624 0.7103619 0.7608510 0.7917978 0.8704077 0.9019525 0.9313023 0.9732803 1.0376356 1.0834548 1.1177464 1.1948404 1.2320851 1.2975737 1.3296036 1.3801846 1.4217615 1.5493646 1.5728123 1.5958095 1.7139332 1.7199130 1.7590900 1.7805342 1.7935936 1.8282115 1.9213833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.520 139.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.630 133.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 101.559 Mflops Seclr4(Backtransform (CPU)) : 0.210 27.090 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 5.2 K= 0.20000 0.36000 0.20000 476 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504813 -3.5477072 -3.5452767 -3.5425518 -3.5402458 -3.5396244 -2.9735048 -2.9733794 -2.1785369 -2.1784705 -2.1781745 -2.1781473 -2.1772711 -2.1772581 -2.1771238 -2.1771175 -2.1760025 -2.1759859 -0.4221829 -0.3849651 0.0439372 0.0596623 0.1093463 0.1448572 0.1625988 0.2023831 0.2193362 0.2432936 0.2736054 0.2796915 0.3062749 0.3155809 0.3849813 0.4085135 0.4428065 0.4596453 0.6990606 0.7443208 0.8067156 0.8478125 0.9157400 0.9315627 0.9694507 1.0249366 1.1147522 1.1307479 1.1969788 1.2189124 1.3017523 1.3372805 1.3671865 1.4044349 1.5312547 1.5890388 1.6423823 1.6995624 1.7362427 1.7613907 1.7742591 1.8170996 1.8413514 1.9117446 1.9716004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 324.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 100.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.4, HORB = 0.0, DIAG = 3.6 K= 0.20000 0.36000 0.26667 477 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504805 -3.5477071 -3.5452768 -3.5425517 -3.5402462 -3.5396249 -2.9735044 -2.9733797 -2.1785344 -2.1784720 -2.1781686 -2.1781399 -2.1772694 -2.1772497 -2.1771257 -2.1771014 -2.1760181 -2.1759939 -0.4207565 -0.3866514 0.0418751 0.0583146 0.1145368 0.1450210 0.1607722 0.2032206 0.2193639 0.2428093 0.2737075 0.2796757 0.3062448 0.3151338 0.3824928 0.4092219 0.4454625 0.4714569 0.6819538 0.7321767 0.8142978 0.8433747 0.9129444 0.9303380 0.9716738 1.0281180 1.1012060 1.1726642 1.2021113 1.2115469 1.2963009 1.3168504 1.3802869 1.4000058 1.5308794 1.6073472 1.6619339 1.6826677 1.7447214 1.7666794 1.7840315 1.8270125 1.8623048 1.8945189 1.9519516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 487.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 664.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 166.103 Mflops Seclr4(Backtransform (CPU)) : 0.230 25.295 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.0, HORB = 0.0, DIAG = 2.5 K= 0.20000 0.36000 0.33333 478 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504803 -3.5477080 -3.5452770 -3.5425519 -3.5402463 -3.5396254 -2.9735040 -2.9733801 -2.1785276 -2.1784824 -2.1781702 -2.1781435 -2.1772665 -2.1772468 -2.1771478 -2.1771061 -2.1760179 -2.1759863 -0.4192489 -0.3884080 0.0401953 0.0570373 0.1194731 0.1448975 0.1590593 0.2039094 0.2193359 0.2425473 0.2739212 0.2793284 0.3062115 0.3147432 0.3811302 0.4102155 0.4465099 0.4849145 0.6608795 0.7273839 0.8042698 0.8622242 0.9009139 0.9307042 0.9740535 1.0404348 1.0843570 1.1836334 1.1987350 1.2466706 1.2820214 1.2984617 1.3594409 1.4377027 1.5413686 1.6179557 1.6422347 1.6858386 1.7413652 1.7914633 1.7980793 1.8228645 1.8427584 1.8975342 1.9675507 1.9926549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 231.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.750 127.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 366.329 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.925 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.3, HORB = 0.0, DIAG = 3.1 K= 0.20000 0.36000 0.40000 479 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504804 -3.5477082 -3.5452761 -3.5425526 -3.5402470 -3.5396253 -2.9735037 -2.9733803 -2.1785254 -2.1784850 -2.1781783 -2.1781490 -2.1772751 -2.1772445 -2.1771702 -2.1771160 -2.1760122 -2.1760001 -0.4179408 -0.3899100 0.0390479 0.0560387 0.1234908 0.1444055 0.1578152 0.2043676 0.2192681 0.2425007 0.2741625 0.2788302 0.3061898 0.3144703 0.3804755 0.4112535 0.4470780 0.4970994 0.6418127 0.7260183 0.7969756 0.8666486 0.9078692 0.9315871 0.9745740 1.0285107 1.0955977 1.1746696 1.1999573 1.2528664 1.2903830 1.3015114 1.3426610 1.4620667 1.5522873 1.6185212 1.6429469 1.6781759 1.7352997 1.7740544 1.8048065 1.8215637 1.8455601 1.9349484 1.9656358 1.9837225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.1 Wall Time for VxV (hns) : 0.6 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 927.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 153.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.190 36.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 198.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.3, HORB = 0.0, DIAG = 9.8 K= 0.20000 0.36000 0.46667 480 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504809 -3.5477079 -3.5452765 -3.5425526 -3.5402468 -3.5396250 -2.9735036 -2.9733805 -2.1785305 -2.1784898 -2.1781807 -2.1781561 -2.1772830 -2.1772284 -2.1771608 -2.1771177 -2.1760076 -2.1759967 -0.4171622 -0.3907949 0.0384749 0.0554897 0.1258512 0.1438641 0.1572038 0.2045864 0.2192128 0.2425375 0.2743260 0.2784699 0.3061792 0.3143439 0.3802147 0.4119297 0.4473707 0.5048092 0.6301967 0.7256582 0.7943103 0.8597717 0.9262706 0.9340058 0.9752988 1.0049565 1.1248160 1.1548548 1.2011671 1.2385993 1.2917146 1.3291259 1.3378672 1.4595598 1.5653449 1.6344269 1.6417176 1.6675186 1.7301833 1.7391797 1.8094936 1.8201498 1.8805146 1.9265421 1.9718228 1.9878329 1.9926212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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)) : 0.080 936.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.160 104.054 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 78.449 Mflops Seclr4(Backtransform (CPU)) : 0.100 57.298 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 6.2 K= 0.20000 0.40000 0.00000 481 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5502390 -3.5482246 -3.5447757 -3.5427987 -3.5401604 -3.5397083 -2.9734849 -2.9733930 -2.1785600 -2.1784900 -2.1781979 -2.1781838 -2.1772951 -2.1772769 -2.1771152 -2.1771119 -2.1760215 -2.1759927 -0.4151461 -0.3841173 0.0427185 0.0504509 0.1123134 0.1479058 0.1690228 0.1947126 0.2250480 0.2393421 0.2724703 0.2769709 0.3027647 0.3141528 0.3887145 0.3975075 0.4241524 0.4460037 0.7339831 0.7514363 0.7929378 0.8433761 0.9238186 0.9418428 0.9924163 1.0221628 1.0789996 1.0811898 1.2234779 1.2289179 1.3127124 1.3767671 1.3973399 1.4717488 1.5282366 1.5573539 1.6014262 1.6644187 1.6891711 1.7556227 1.7631574 1.7742864 1.8959947 1.9286016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 570.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 404.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 96.340 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.608 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.9, HORB = 0.0, DIAG = 3.8 K= 0.20000 0.40000 0.06667 482 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502388 -3.5482242 -3.5447756 -3.5427983 -3.5401607 -3.5397087 -2.9734848 -2.9733930 -2.1785376 -2.1784883 -2.1781856 -2.1781814 -2.1772891 -2.1772763 -2.1771203 -2.1770988 -2.1760036 -2.1759933 -0.4149454 -0.3843296 0.0420825 0.0502324 0.1132096 0.1478555 0.1688188 0.1949880 0.2250469 0.2392352 0.2723166 0.2769832 0.3027624 0.3139965 0.3869291 0.3990348 0.4267810 0.4466068 0.7240779 0.7588377 0.7859510 0.8555296 0.9133243 0.9397138 0.9824916 1.0376930 1.0570658 1.1108420 1.2231149 1.2310616 1.3141237 1.3698181 1.3907316 1.4568913 1.5473172 1.5684520 1.5802006 1.6831779 1.7008792 1.7526236 1.7601382 1.7820599 1.8829642 1.9240386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.770 122.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.650 79.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 5.5 K= 0.20000 0.40000 0.13333 483 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502384 -3.5482242 -3.5447751 -3.5427977 -3.5401590 -3.5397075 -2.9734846 -2.9733932 -2.1785338 -2.1784787 -2.1781855 -2.1781675 -2.1772802 -2.1772614 -2.1771134 -2.1771024 -2.1759949 -2.1759846 -0.4143622 -0.3849458 0.0404160 0.0495618 0.1156756 0.1476910 0.1682650 0.1957532 0.2250405 0.2389454 0.2719766 0.2769213 0.3027471 0.3135811 0.3842124 0.4012704 0.4339490 0.4485788 0.7099418 0.7491971 0.7941123 0.8769884 0.8883832 0.9392068 0.9734056 1.0141474 1.0964085 1.1309180 1.2224592 1.2363690 1.3192754 1.3558132 1.3689684 1.4414408 1.5476459 1.5697040 1.6103194 1.6891104 1.7327585 1.7494062 1.7698213 1.7945806 1.8562830 1.9110053 1.9992717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 738.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.190 101.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.370 67.565 Mflops Seclr4(Backtransform (CPU)) : 0.070 82.356 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 6.7 K= 0.20000 0.40000 0.20000 484 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502384 -3.5482246 -3.5447750 -3.5427988 -3.5401593 -3.5397084 -2.9734844 -2.9733934 -2.1785325 -2.1784897 -2.1781825 -2.1781695 -2.1772895 -2.1772602 -2.1771251 -2.1771197 -2.1760084 -2.1759850 -0.4134553 -0.3859019 0.0382387 0.0484837 0.1191568 0.1473660 0.1675065 0.1968298 0.2250204 0.2385659 0.2716103 0.2765801 0.3027143 0.3130040 0.3824042 0.4030613 0.4428265 0.4531887 0.6952833 0.7296973 0.8124820 0.8646765 0.8933992 0.9403694 0.9651580 0.9994085 1.1334758 1.1446511 1.2231661 1.2391143 1.3229202 1.3390170 1.3558600 1.4262847 1.5389785 1.5859919 1.6527617 1.6951434 1.7125109 1.7679790 1.8012953 1.8117822 1.8409918 1.8891144 1.9590770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 296.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.280 56.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.8, HORB = 0.0, DIAG = 6.1 K= 0.20000 0.40000 0.26667 485 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502375 -3.5482246 -3.5447744 -3.5427987 -3.5401600 -3.5397090 -2.9734841 -2.9733936 -2.1785206 -2.1784822 -2.1781770 -2.1781627 -2.1772893 -2.1772640 -2.1771339 -2.1771253 -2.1760195 -2.1759949 -0.4123279 -0.3870861 0.0360500 0.0471678 0.1230082 0.1468435 0.1667317 0.1979980 0.2250000 0.2382111 0.2713569 0.2759103 0.3026761 0.3124449 0.3816154 0.4046584 0.4486999 0.4633625 0.6775363 0.7150609 0.8168498 0.8616990 0.8927686 0.9398646 0.9668026 1.0017517 1.1193608 1.1844415 1.2318633 1.2357477 1.3037639 1.3239896 1.3831985 1.4079207 1.5454275 1.6063898 1.6668917 1.6812691 1.7185507 1.7691748 1.8075640 1.8358496 1.8586025 1.8684367 1.9380673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 710.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 124.491 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.7 K= 0.20000 0.40000 0.33333 486 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502373 -3.5482243 -3.5447744 -3.5427986 -3.5401595 -3.5397084 -2.9734838 -2.9733939 -2.1785198 -2.1784930 -2.1781815 -2.1781541 -2.1772687 -2.1772515 -2.1771418 -2.1771045 -2.1760211 -2.1759833 -0.4111391 -0.3883291 0.0342027 0.0458578 0.1266367 0.1461227 0.1661003 0.1990377 0.2249715 0.2379771 0.2712456 0.2750297 0.3026416 0.3120140 0.3814568 0.4061768 0.4521708 0.4766231 0.6571239 0.7074269 0.8057183 0.8641315 0.8975348 0.9393926 0.9712458 1.0199169 1.0951092 1.1912453 1.2263979 1.2682941 1.2784985 1.3245990 1.3880618 1.4226164 1.5601274 1.6221366 1.6424254 1.6815834 1.7267814 1.7561431 1.8059393 1.8260077 1.8594174 1.9010332 1.9597023 1.9899881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 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)) : 1.120 200.675 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 100.562 Mflops Seclr4(Backtransform (CPU)) : 0.070 84.495 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 4.2 K= 0.20000 0.40000 0.40000 487 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502374 -3.5482246 -3.5447747 -3.5427990 -3.5401607 -3.5397089 -2.9734836 -2.9733940 -2.1785218 -2.1784884 -2.1781790 -2.1781577 -2.1772790 -2.1772641 -2.1771549 -2.1771198 -2.1760221 -2.1760126 -0.4101108 -0.3894008 0.0328980 0.0448065 0.1295267 0.1453258 0.1656886 0.1997917 0.2249332 0.2378722 0.2712490 0.2741621 0.3026154 0.3117351 0.3815350 0.4074413 0.4546198 0.4890656 0.6386517 0.7041796 0.7962328 0.8508946 0.9228796 0.9400735 0.9733563 1.0342289 1.0800915 1.1704215 1.2254906 1.2549623 1.3170370 1.3307211 1.3717847 1.4553394 1.5691088 1.6157241 1.6475221 1.6782617 1.7199510 1.7403962 1.7787336 1.8080739 1.8922247 1.9451114 1.9766247 1.9855802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 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)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 548.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 122.316 Mflops Seclr4(Backtransform (CPU)) : 0.080 73.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 3.0 K= 0.20000 0.40000 0.46667 488 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502380 -3.5482244 -3.5447750 -3.5427989 -3.5401595 -3.5397092 -2.9734835 -2.9733941 -2.1785220 -2.1784939 -2.1781918 -2.1781575 -2.1772913 -2.1772560 -2.1771572 -2.1771146 -2.1760034 -2.1759942 -0.4094995 -0.3900356 0.0322299 0.0442219 0.1311842 0.1447504 0.1655008 0.2001834 0.2249054 0.2378529 0.2713074 0.2736049 0.3025997 0.3116111 0.3816198 0.4081741 0.4559677 0.4970466 0.6272923 0.7030959 0.7917022 0.8415248 0.9375966 0.9485394 0.9777265 1.0174443 1.1029213 1.1377965 1.2284766 1.2438563 1.3352028 1.3514975 1.3622887 1.4659351 1.5703878 1.6305071 1.6446880 1.6697491 1.7041172 1.7391785 1.7697843 1.7847258 1.9368182 1.9560298 1.9819522 1.9962434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 204.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 78.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 4.9 K= 0.20000 0.44000 0.00000 489 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5499346 -3.5487122 -3.5443002 -3.5431007 -3.5400703 -3.5397960 -2.9734645 -2.9734088 -2.1785172 -2.1784833 -2.1781967 -2.1781713 -2.1772833 -2.1772832 -2.1771112 -2.1771106 -2.1760106 -2.1759896 -0.4064982 -0.3874076 0.0383997 0.0422361 0.1248033 0.1481603 0.1727687 0.1882643 0.2296900 0.2361159 0.2720348 0.2751825 0.3012621 0.3104820 0.3842387 0.3890261 0.4271589 0.4409840 0.7461996 0.7504869 0.7826186 0.8198131 0.9371652 0.9481130 1.0064261 1.0268375 1.0633892 1.0655437 1.2279948 1.2347580 1.3669189 1.4013205 1.4034142 1.4885417 1.5399781 1.5633465 1.5935093 1.6044522 1.6489475 1.7139349 1.8048941 1.8143297 1.9348563 1.9468346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 316.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 246.050 Mflops Seclr4(Backtransform (CPU)) : 0.160 35.459 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.20000 0.44000 0.06667 490 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499352 -3.5487127 -3.5442995 -3.5431008 -3.5400705 -3.5397965 -2.9734645 -2.9734088 -2.1785303 -2.1784822 -2.1781905 -2.1781782 -2.1772819 -2.1772767 -2.1771110 -2.1771071 -2.1760045 -2.1759975 -0.4063613 -0.3875242 0.0378187 0.0419822 0.1253739 0.1480517 0.1727677 0.1885732 0.2296694 0.2360494 0.2718278 0.2750491 0.3012497 0.3103193 0.3833418 0.3906605 0.4291087 0.4419011 0.7302081 0.7540366 0.7847584 0.8327229 0.9298491 0.9459418 0.9862470 1.0221356 1.0637197 1.1031133 1.2286598 1.2341558 1.3664656 1.3907591 1.3940108 1.4843438 1.5456327 1.5744420 1.5804612 1.6071737 1.6776641 1.7122704 1.8017296 1.8208735 1.9182162 1.9402465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 548.141 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 123.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.6, HORB = 0.0, DIAG = 2.8 K= 0.20000 0.44000 0.13333 491 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499349 -3.5487135 -3.5442991 -3.5431014 -3.5400691 -3.5397953 -2.9734643 -2.9734089 -2.1785316 -2.1784839 -2.1781909 -2.1781780 -2.1772774 -2.1772720 -2.1771148 -2.1771053 -2.1759896 -2.1759800 -0.4059634 -0.3878629 0.0362864 0.0412049 0.1269525 0.1477315 0.1727863 0.1894400 0.2296086 0.2358776 0.2713049 0.2746356 0.3012151 0.3098902 0.3824678 0.3934959 0.4348153 0.4446701 0.7123838 0.7367542 0.8032820 0.8550766 0.9068457 0.9449762 0.9715708 0.9914676 1.1096362 1.1349797 1.2308628 1.2344599 1.3574429 1.3639946 1.3822415 1.4796024 1.5498576 1.5619991 1.6016577 1.6264480 1.7077327 1.7292120 1.7963135 1.8324866 1.8875266 1.9223816 1.9954929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 717.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 95.105 Mflops Seclr4(Backtransform (CPU)) : 0.180 32.133 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.7, HORB = 0.0, DIAG = 3.6 K= 0.20000 0.44000 0.20000 492 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499344 -3.5487133 -3.5442994 -3.5431015 -3.5400703 -3.5397964 -2.9734642 -2.9734090 -2.1785153 -2.1784853 -2.1781910 -2.1781815 -2.1772935 -2.1772784 -2.1771254 -2.1771195 -2.1760045 -2.1759920 -0.4053468 -0.3883928 0.0342366 0.0399661 0.1291644 0.1472158 0.1728681 0.1906849 0.2295311 0.2356383 0.2706359 0.2738748 0.3011660 0.3093485 0.3824646 0.3961600 0.4432914 0.4495780 0.6952082 0.7166140 0.8221254 0.8709885 0.8859673 0.9466281 0.9561527 0.9794305 1.1478186 1.1556015 1.2323753 1.2427075 1.3294740 1.3426802 1.3845827 1.4708781 1.5479469 1.5767829 1.6086159 1.6507813 1.7109404 1.7757360 1.7929938 1.8321688 1.8771443 1.8991514 1.9693166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1476.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 714.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 228.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 1.7 K= 0.20000 0.44000 0.26667 493 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499346 -3.5487129 -3.5442990 -3.5431016 -3.5400702 -3.5397962 -2.9734640 -2.9734092 -2.1785124 -2.1784960 -2.1781851 -2.1781761 -2.1772828 -2.1772552 -2.1771258 -2.1771187 -2.1760085 -2.1759919 -0.4045840 -0.3890551 0.0321060 0.0384729 0.1315704 0.1465489 0.1730453 0.1920772 0.2294510 0.2353992 0.2700062 0.2728587 0.3011142 0.3088579 0.3830826 0.3984383 0.4512419 0.4584729 0.6771326 0.7003713 0.8240684 0.8653045 0.8908535 0.9483370 0.9568062 0.9794768 1.1377924 1.1840688 1.2454920 1.2464331 1.3023423 1.3417233 1.3958144 1.4574242 1.5580072 1.5961012 1.6161075 1.6489454 1.7092711 1.7741950 1.8087260 1.8475172 1.8711366 1.9038975 1.9491114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1900.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 712.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 146.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.20000 0.44000 0.33333 494 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499351 -3.5487129 -3.5442998 -3.5431016 -3.5400699 -3.5397974 -2.9734638 -2.9734093 -2.1785195 -2.1785036 -2.1781935 -2.1781831 -2.1772957 -2.1772802 -2.1771497 -2.1771362 -2.1760259 -2.1760059 -0.4037852 -0.3897589 0.0302413 0.0370040 0.1337779 0.1458116 0.1732938 0.1933652 0.2293771 0.2352056 0.2695080 0.2717542 0.3010601 0.3084950 0.3838784 0.4003087 0.4572143 0.4705358 0.6582878 0.6896819 0.8115538 0.8498495 0.9141274 0.9471632 0.9673727 0.9943067 1.1131139 1.1771494 1.2401960 1.2629433 1.3031098 1.3585485 1.4147769 1.4449982 1.5726480 1.6125699 1.6224437 1.6387812 1.6909099 1.7394203 1.8202400 1.8509939 1.8832147 1.9343177 1.9574414 1.9844963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 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)) : 0.170 438.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 328.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.440 54.816 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 6.3 K= 0.20000 0.44000 0.40000 495 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499339 -3.5487129 -3.5442995 -3.5431014 -3.5400700 -3.5397967 -2.9734637 -2.9734094 -2.1785118 -2.1784957 -2.1781871 -2.1781529 -2.1772836 -2.1772663 -2.1771563 -2.1771174 -2.1760198 -2.1760052 -0.4030976 -0.3903721 0.0288869 0.0358378 0.1354872 0.1451370 0.1735429 0.1943481 0.2293248 0.2350944 0.2692129 0.2707966 0.3010239 0.3082752 0.3845413 0.4016880 0.4618578 0.4819047 0.6418888 0.6834195 0.8002848 0.8344011 0.9412442 0.9477321 0.9727265 1.0208076 1.0851530 1.1489501 1.2377040 1.2537385 1.3434253 1.3753062 1.4190012 1.4547316 1.5756416 1.6151397 1.6237548 1.6484600 1.6757297 1.7017091 1.8012203 1.8322171 1.9271920 1.9463391 1.9851273 1.9972684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1498.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 274.931 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 1.3 K= 0.20000 0.44000 0.46667 496 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5499339 -3.5487133 -3.5442994 -3.5431019 -3.5400703 -3.5397963 -2.9734636 -2.9734095 -2.1785127 -2.1784946 -2.1781875 -2.1781577 -2.1772791 -2.1772713 -2.1771434 -2.1771199 -2.1759988 -2.1759965 -0.4026906 -0.3907386 0.0281790 0.0351935 0.1364411 0.1447034 0.1737011 0.1948727 0.2292910 0.2350442 0.2691105 0.2702033 0.3010045 0.3081683 0.3849034 0.4024191 0.4644950 0.4890757 0.6320133 0.6805252 0.7944199 0.8253370 0.9465460 0.9577763 0.9878847 1.0273126 1.0823899 1.1139850 1.2396263 1.2451695 1.3782563 1.3878531 1.4066007 1.4721831 1.5656870 1.6228429 1.6265138 1.6432317 1.6743648 1.6841154 1.7824276 1.8157049 1.9424744 1.9703485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.320 165.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 187.671 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.123 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.20000 0.48000 0.00000 497 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5495750 -3.5491663 -3.5438572 -3.5434559 -3.5399783 -3.5398864 -2.9734448 -2.9734261 -2.1785087 -2.1785017 -2.1781820 -2.1781730 -2.1772758 -2.1772741 -2.1771135 -2.1770878 -2.1759937 -2.1759926 -0.3987745 -0.3923280 0.0364647 0.0376079 0.1359334 0.1441351 0.1770459 0.1821807 0.2326211 0.2343141 0.2724863 0.2736129 0.3024701 0.3060479 0.3825966 0.3840449 0.4312469 0.4359609 0.7521380 0.7532719 0.7835781 0.7986421 0.9462825 0.9500206 1.0225959 1.0325396 1.0473002 1.0508786 1.2311189 1.2348845 1.3986351 1.4058422 1.4436651 1.5058940 1.5408756 1.5458042 1.5730471 1.5832599 1.6412053 1.6644251 1.8413892 1.8442836 1.9544271 1.9612324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 579.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 309.262 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.48000 0.06667 498 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495756 -3.5491655 -3.5438572 -3.5434559 -3.5399791 -3.5398869 -2.9734448 -2.9734261 -2.1785081 -2.1784890 -2.1781823 -2.1781764 -2.1772797 -2.1772735 -2.1771101 -2.1771092 -2.1760027 -2.1759942 -0.3987129 -0.3923518 0.0359860 0.0372535 0.1361939 0.1441367 0.1772150 0.1824582 0.2325879 0.2342664 0.2722473 0.2733961 0.3024306 0.3059374 0.3826855 0.3850717 0.4328080 0.4372034 0.7372660 0.7455566 0.7952237 0.8121109 0.9428619 0.9481174 0.9922102 1.0045166 1.0764600 1.0904991 1.2307844 1.2342148 1.3879506 1.3927192 1.4445468 1.5092584 1.5354055 1.5476424 1.5745852 1.5866180 1.6625511 1.6704442 1.8375862 1.8477438 1.9389153 1.9516700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.310 164.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 226.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.6 K= 0.20000 0.48000 0.13333 499 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495744 -3.5491659 -3.5438568 -3.5434559 -3.5399775 -3.5398858 -2.9734447 -2.9734261 -2.1785079 -2.1784814 -2.1781823 -2.1781734 -2.1772737 -2.1772688 -2.1771132 -2.1771090 -2.1759841 -2.1759758 -0.3985338 -0.3924210 0.0346884 0.0362347 0.1368990 0.1441292 0.1777078 0.1832515 0.2324952 0.2341503 0.2716187 0.2727931 0.3023186 0.3056653 0.3834936 0.3872347 0.4374494 0.4409045 0.7177492 0.7259797 0.8171699 0.8346956 0.9266501 0.9423405 0.9702183 0.9756772 1.1220503 1.1314444 1.2310599 1.2330959 1.3605114 1.3641615 1.4469257 1.5158258 1.5329346 1.5531941 1.5651966 1.6004324 1.6932549 1.7066072 1.8282586 1.8466742 1.9157363 1.9326866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 383.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 245.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.20000 0.48000 0.20000 500 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495754 -3.5491659 -3.5438579 -3.5434558 -3.5399786 -3.5398868 -2.9734447 -2.9734262 -2.1785041 -2.1784996 -2.1781964 -2.1781852 -2.1772919 -2.1772785 -2.1771203 -2.1771166 -2.1760046 -2.1759944 -0.3982597 -0.3925342 0.0328773 0.0347176 0.1378523 0.1440657 0.1784658 0.1844190 0.2323643 0.2339747 0.2707289 0.2718561 0.3021768 0.3053228 0.3849603 0.3896910 0.4447834 0.4469699 0.6988807 0.7061391 0.8354517 0.8520153 0.9080155 0.9309691 0.9596665 0.9680003 1.1578082 1.1608185 1.2352654 1.2383962 1.3292153 1.3353941 1.4511874 1.5190665 1.5334206 1.5590782 1.5719238 1.6008656 1.7272251 1.7511446 1.8124569 1.8301606 1.9119616 1.9209486 1.9990348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 157.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 243.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.20000 0.48000 0.26667 501 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495755 -3.5491659 -3.5438576 -3.5434561 -3.5399788 -3.5398871 -2.9734446 -2.9734262 -2.1785066 -2.1785017 -2.1781936 -2.1781870 -2.1772915 -2.1772865 -2.1771334 -2.1771313 -2.1760056 -2.1760042 -0.3979262 -0.3926823 0.0309106 0.0329796 0.1388380 0.1439336 0.1793860 0.1857639 0.2322249 0.2337955 0.2697897 0.2707612 0.3020424 0.3050130 0.3866388 0.3919891 0.4533928 0.4555706 0.6809335 0.6888080 0.8353126 0.8498019 0.9119447 0.9354028 0.9580318 0.9667564 1.1562931 1.1730570 1.2495476 1.2508768 1.3100935 1.3263623 1.4577654 1.5144968 1.5342211 1.5686163 1.5896067 1.5988249 1.7293096 1.7539659 1.8215254 1.8381607 1.9083465 1.9295364 1.9758901 1.9905604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 378.302 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 597.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 200.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.1 K= 0.20000 0.48000 0.33333 502 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495754 -3.5491660 -3.5438576 -3.5434561 -3.5399789 -3.5398875 -2.9734445 -2.9734263 -2.1785096 -2.1785043 -2.1781965 -2.1781857 -2.1772981 -2.1772908 -2.1771376 -2.1771322 -2.1760213 -2.1760187 -0.3975830 -0.3928476 0.0291230 0.0313328 0.1396925 0.1437446 0.1803087 0.1870487 0.2321027 0.2336386 0.2689514 0.2696976 0.3019325 0.3047875 0.3881419 0.3938767 0.4616792 0.4658910 0.6643932 0.6750730 0.8213087 0.8343938 0.9351781 0.9501823 0.9638738 0.9721862 1.1339760 1.1560905 1.2484358 1.2558255 1.3279634 1.3508142 1.4667178 1.5042166 1.5386139 1.5675921 1.6061596 1.6147724 1.6951316 1.7156141 1.8464102 1.8615121 1.9069780 1.9360384 1.9694600 1.9845090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1928.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 551.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 155.092 Mflops Seclr4(Backtransform (CPU)) : 0.180 32.987 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 2.6 K= 0.20000 0.48000 0.40000 503 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495753 -3.5491661 -3.5438583 -3.5434568 -3.5399790 -3.5398874 -2.9734445 -2.9734263 -2.1785190 -2.1785088 -2.1782036 -2.1781896 -2.1773072 -2.1772897 -2.1771608 -2.1771378 -2.1760254 -2.1760157 -0.3972933 -0.3929988 0.0277816 0.0300581 0.1403168 0.1435455 0.1810551 0.1880492 0.2320133 0.2335293 0.2683431 0.2688444 0.3018560 0.3046445 0.3892306 0.3952097 0.4686946 0.4752721 0.6510713 0.6652951 0.8083697 0.8199278 0.9530060 0.9541261 0.9791750 0.9985754 1.1029717 1.1251673 1.2440943 1.2494154 1.3674152 1.3854409 1.4747307 1.4967791 1.5411344 1.5602129 1.6234884 1.6324094 1.6613896 1.6763418 1.8329512 1.8478457 1.9374950 1.9389468 1.9944567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1891.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.090 73.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.940 76.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.252 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 7.1 K= 0.20000 0.48000 0.46667 504 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5495743 -3.5491658 -3.5438582 -3.5434573 -3.5399788 -3.5398869 -2.9734445 -2.9734263 -2.1785152 -2.1785043 -2.1781895 -2.1781769 -2.1772879 -2.1772747 -2.1771271 -2.1771213 -2.1760068 -2.1760015 -0.3971239 -0.3930917 0.0270673 0.0293657 0.1406548 0.1434140 0.1814763 0.1885964 0.2319693 0.2334767 0.2680410 0.2683578 0.3018221 0.3045774 0.3897985 0.3958995 0.4728260 0.4810026 0.6434175 0.6600928 0.8013376 0.8117981 0.9534728 0.9578548 1.0065131 1.0240695 1.0778783 1.0921232 1.2427112 1.2445917 1.3989973 1.4091790 1.4717402 1.5022855 1.5343868 1.5621960 1.6211703 1.6262966 1.6550969 1.6652980 1.8128916 1.8299414 1.9425527 1.9598189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 490.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 150.785 Mflops Seclr4(Backtransform (CPU)) : 0.040 139.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 2.4 K= 0.24000 0.24000 0.00000 505 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5509111 -3.5466384 -3.5463159 -3.5421082 -3.5404204 -3.5394589 -2.9735484 -2.9733531 -2.1785584 -2.1784889 -2.1781351 -2.1781131 -2.1772547 -2.1772389 -2.1771404 -2.1770892 -2.1760336 -2.1759804 -0.4436245 -0.3820444 0.0543461 0.0848297 0.0996350 0.1275000 0.1592592 0.2050994 0.2117783 0.2611575 0.2755248 0.2807142 0.3172984 0.3178055 0.4098463 0.4287406 0.4468304 0.4482214 0.7053971 0.7679910 0.8415014 0.8852661 0.9010916 0.9382921 0.9777890 1.0106038 1.0249240 1.0693517 1.1777182 1.2548819 1.2822641 1.2975241 1.3814698 1.4223787 1.4713964 1.5814342 1.6024707 1.6176991 1.6705661 1.7405017 1.7674496 1.7980480 1.8967128 1.9199253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 148.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 94.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 4.5 K= 0.24000 0.24000 0.06667 506 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509121 -3.5466384 -3.5463158 -3.5421078 -3.5404200 -3.5394584 -2.9735483 -2.9733532 -2.1785523 -2.1784904 -2.1781382 -2.1781194 -2.1772777 -2.1772342 -2.1771393 -2.1770910 -2.1760238 -2.1759917 -0.4432927 -0.3825386 0.0544791 0.0846753 0.1002028 0.1279557 0.1587228 0.2050087 0.2120825 0.2608115 0.2756154 0.2814516 0.3172956 0.3178158 0.4084000 0.4285373 0.4370538 0.4591274 0.7100479 0.7652510 0.8292112 0.8752414 0.9133467 0.9405208 0.9821556 1.0106250 1.0346516 1.0693650 1.1693445 1.2314267 1.2944344 1.3082155 1.3854185 1.4139161 1.4868184 1.5725154 1.5992129 1.6159894 1.6854746 1.7208977 1.7807057 1.8020465 1.8849428 1.9426207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 664.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 106.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 552.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.1 K= 0.24000 0.24000 0.13333 507 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509119 -3.5466383 -3.5463150 -3.5421078 -3.5404180 -3.5394584 -2.9735479 -2.9733535 -2.1785480 -2.1784792 -2.1781531 -2.1781208 -2.1772619 -2.1772291 -2.1771331 -2.1770935 -2.1759953 -2.1759803 -0.4423264 -0.3839628 0.0548467 0.0842588 0.1018715 0.1292648 0.1571368 0.2048249 0.2127902 0.2600679 0.2758568 0.2833865 0.3172861 0.3178236 0.4043084 0.4281149 0.4281249 0.4713951 0.7235432 0.7539521 0.8119560 0.8563281 0.9232052 0.9533410 0.9878656 1.0104571 1.0635204 1.0693213 1.1528047 1.1918048 1.3035779 1.3311023 1.3971982 1.3992104 1.5197240 1.5458315 1.5963493 1.6202984 1.7027483 1.7201684 1.7454253 1.8519600 1.8760246 1.9671170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 682.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 137.028 Mflops Seclr4(Backtransform (CPU)) : 0.010 550.585 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.24000 0.24000 0.20000 508 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509117 -3.5466382 -3.5463148 -3.5421077 -3.5404183 -3.5394594 -2.9735474 -2.9733540 -2.1785459 -2.1784786 -2.1781481 -2.1781214 -2.1772556 -2.1772375 -2.1771225 -2.1770907 -2.1760233 -2.1759712 -0.4408175 -0.3861428 0.0553495 0.0836731 0.1045431 0.1312469 0.1545786 0.2046935 0.2134642 0.2594899 0.2762111 0.2858848 0.3172718 0.3178339 0.3984074 0.4209855 0.4277399 0.4838113 0.7321851 0.7447284 0.8036978 0.8368521 0.9243771 0.9665317 0.9951506 1.0092083 1.0689394 1.1041998 1.1412224 1.1490240 1.3052202 1.3520320 1.3834510 1.4149463 1.5151787 1.5594571 1.5945624 1.6375038 1.6852399 1.7088126 1.7648861 1.8639432 1.9023132 1.9746519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.560 137.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 199.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.1 K= 0.24000 0.24000 0.26667 509 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509118 -3.5466385 -3.5463153 -3.5421076 -3.5404187 -3.5394598 -2.9735468 -2.9733545 -2.1785430 -2.1784794 -2.1781555 -2.1781348 -2.1772507 -2.1772490 -2.1771340 -2.1770993 -2.1760259 -2.1759725 -0.4389329 -0.3887920 0.0558720 0.0830417 0.1080354 0.1336123 0.1512049 0.2046863 0.2137331 0.2594500 0.2766442 0.2884126 0.3172537 0.3178457 0.3919125 0.4158167 0.4274942 0.4956426 0.7069411 0.7721967 0.7978469 0.8238913 0.9228787 0.9691341 1.0043964 1.0043969 1.0674627 1.1093601 1.1349864 1.1581627 1.3038014 1.3585555 1.3670914 1.4318159 1.4980325 1.5908568 1.6019421 1.6575113 1.6667275 1.6901743 1.8134108 1.8432290 1.9236845 1.9800824 1.9949366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.470 61.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 111.938 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 6.1 K= 0.24000 0.24000 0.33333 510 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509117 -3.5466380 -3.5463155 -3.5421070 -3.5404187 -3.5394606 -2.9735463 -2.9733550 -2.1785355 -2.1784800 -2.1781581 -2.1781261 -2.1772596 -2.1772290 -2.1771572 -2.1770840 -2.1760227 -2.1759969 -0.4369366 -0.3915137 0.0563183 0.0824789 0.1120336 0.1359721 0.1473069 0.2048272 0.2134863 0.2599629 0.2770832 0.2905450 0.3172372 0.3178686 0.3859946 0.4125933 0.4273504 0.5059611 0.6844313 0.7870809 0.8045556 0.8221137 0.9198611 0.9670881 0.9901912 1.0081553 1.0622145 1.0829104 1.1532334 1.2044362 1.3028000 1.3421381 1.3512135 1.4458227 1.4957213 1.5801576 1.6416332 1.6457631 1.6813726 1.7041547 1.8176658 1.8492768 1.9066608 1.9447227 1.9907188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 804.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 176.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.990 58.004 Mflops Seclr4(Backtransform (CPU)) : 0.110 51.717 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 6.4 K= 0.24000 0.24000 0.40000 511 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509132 -3.5466396 -3.5463163 -3.5421059 -3.5404189 -3.5394608 -2.9735458 -2.9733555 -2.1785634 -2.1785121 -2.1781446 -2.1781238 -2.1772572 -2.1772185 -2.1771617 -2.1770964 -2.1760256 -2.1759934 -0.4352033 -0.3938111 0.0566331 0.0820621 0.1159645 0.1378870 0.1434494 0.2050535 0.2129215 0.2606906 0.2774483 0.2920368 0.3172121 0.3178763 0.3815545 0.4109622 0.4272791 0.5136971 0.6678896 0.7764657 0.8252637 0.8403192 0.9161021 0.9619849 0.9645466 1.0075031 1.0538537 1.0748991 1.1814371 1.2445390 1.3038694 1.3151255 1.3373905 1.4515292 1.4961406 1.5638730 1.6435765 1.6821016 1.6907809 1.7444291 1.7993708 1.8334387 1.8681820 1.9315924 1.9798667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 384.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.410 90.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 96.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 5.7 K= 0.24000 0.24000 0.46667 512 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509135 -3.5466395 -3.5463171 -3.5421059 -3.5404189 -3.5394611 -2.9735456 -2.9733557 -2.1785680 -2.1785120 -2.1781492 -2.1781357 -2.1772511 -2.1772326 -2.1771639 -2.1771060 -2.1760139 -2.1759943 -0.4341714 -0.3951500 0.0567914 0.0818453 0.1187003 0.1389668 0.1407472 0.2052382 0.2124626 0.2612052 0.2776508 0.2927824 0.3172055 0.3178811 0.3791801 0.4103776 0.4272491 0.5178654 0.6591665 0.7703946 0.8280239 0.8760591 0.9133260 0.9274604 0.9630493 1.0062695 1.0501120 1.0730796 1.2149044 1.2470200 1.3063956 1.3089706 1.3280564 1.4388942 1.5092348 1.5474560 1.6447070 1.6935378 1.7355447 1.7769178 1.7915126 1.7989301 1.8275018 1.9002275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 514.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 99.310 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.4, HORB = 0.0, DIAG = 3.4 K= 0.24000 0.28000 0.00000 513 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509395 -3.5471984 -3.5457712 -3.5420940 -3.5403581 -3.5395179 -2.9735315 -2.9733607 -2.1785429 -2.1784616 -2.1781305 -2.1781276 -2.1772857 -2.1772536 -2.1771389 -2.1771086 -2.1760159 -2.1759786 -0.4353729 -0.3801671 0.0549540 0.0851458 0.0876896 0.1341115 0.1619308 0.2088672 0.2092264 0.2528492 0.2696813 0.2793342 0.3134911 0.3180286 0.4096857 0.4142182 0.4370528 0.4406373 0.6984352 0.7560172 0.8225041 0.8901277 0.9057048 0.9419823 0.9888714 1.0258147 1.0498854 1.0949819 1.1755945 1.2599201 1.2910905 1.2924448 1.3961632 1.4328486 1.5001653 1.5845474 1.5854344 1.6397118 1.6804903 1.7344198 1.7399338 1.8279371 1.9147173 1.9198059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.340 64.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 116.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 5.8 K= 0.24000 0.28000 0.06667 514 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509390 -3.5471984 -3.5457710 -3.5420939 -3.5403579 -3.5395164 -2.9735314 -2.9733608 -2.1785379 -2.1784611 -2.1781548 -2.1781238 -2.1772710 -2.1772505 -2.1771396 -2.1770926 -2.1759957 -2.1759830 -0.4350646 -0.3806008 0.0547786 0.0846586 0.0888071 0.1345311 0.1612816 0.2082715 0.2100446 0.2526136 0.2697934 0.2798311 0.3134909 0.3180317 0.4053088 0.4162861 0.4319689 0.4481803 0.7024417 0.7547459 0.8116800 0.8856619 0.9068395 0.9461278 0.9942667 1.0350662 1.0496414 1.0944790 1.1673841 1.2369909 1.3032098 1.3062020 1.3972805 1.4258238 1.5130848 1.5641667 1.5942137 1.6373176 1.6931859 1.7203108 1.7708276 1.8139444 1.8908433 1.9527268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.640 80.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 127.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 550.585 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 4.9 K= 0.24000 0.28000 0.13333 515 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509396 -3.5471981 -3.5457709 -3.5420944 -3.5403558 -3.5395168 -2.9735311 -2.9733611 -2.1785333 -2.1784616 -2.1781635 -2.1781239 -2.1772737 -2.1772436 -2.1771219 -2.1770968 -2.1759843 -2.1759823 -0.4341677 -0.3818519 0.0542961 0.0839967 0.0912874 0.1357309 0.1593784 0.2078008 0.2110710 0.2520936 0.2700894 0.2811454 0.3134871 0.3180280 0.3980374 0.4168379 0.4286146 0.4589541 0.7134033 0.7479265 0.7952959 0.8606409 0.9284734 0.9482512 0.9981552 1.0483185 1.0647949 1.0935165 1.1527167 1.1985424 1.3157525 1.3341114 1.3987213 1.4115982 1.5350305 1.5441027 1.5964899 1.6443762 1.7110864 1.7188917 1.7796009 1.8189684 1.8804593 1.9800538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 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)) : 2.840 75.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 183.694 Mflops Seclr4(Backtransform (CPU)) : 0.160 34.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 4.6 K= 0.24000 0.28000 0.20000 516 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509400 -3.5471987 -3.5457705 -3.5420946 -3.5403563 -3.5395182 -2.9735306 -2.9733615 -2.1785362 -2.1784697 -2.1781636 -2.1781283 -2.1772713 -2.1772546 -2.1771253 -2.1771014 -2.1760188 -2.1759777 -0.4327671 -0.3837728 0.0536319 0.0835046 0.0946056 0.1375341 0.1563700 0.2075935 0.2118815 0.2516687 0.2705516 0.2828162 0.3134760 0.3180136 0.3903403 0.4151800 0.4280139 0.4708323 0.7189353 0.7410150 0.7899446 0.8361047 0.9463843 0.9489961 0.9996380 1.0438579 1.0862283 1.1080426 1.1463498 1.1607421 1.3191849 1.3598642 1.3940232 1.4024694 1.5134289 1.5827253 1.5985822 1.6626679 1.7017704 1.7218415 1.7711179 1.8707463 1.8743270 1.9908808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 354.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 264.220 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.24000 0.28000 0.26667 517 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509399 -3.5471995 -3.5457698 -3.5420947 -3.5403572 -3.5395181 -2.9735301 -2.9733620 -2.1785383 -2.1784654 -2.1781631 -2.1781301 -2.1772705 -2.1772597 -2.1771264 -2.1771037 -2.1760190 -2.1759778 -0.4310179 -0.3861158 0.0529233 0.0831635 0.0985212 0.1396462 0.1525379 0.2076341 0.2121988 0.2516673 0.2711307 0.2844263 0.3134662 0.3179878 0.3831908 0.4134458 0.4283723 0.4830657 0.6969705 0.7588999 0.7944669 0.8167428 0.9404635 0.9596433 1.0047200 1.0320038 1.0879848 1.1221032 1.1285806 1.1779449 1.3178524 1.3502151 1.3791770 1.4228195 1.5100571 1.5956503 1.6284840 1.6790771 1.6886445 1.7005809 1.8069724 1.8653368 1.9092853 1.9849181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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)) : 0.380 571.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 86.920 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 3.8 K= 0.24000 0.28000 0.33333 518 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509399 -3.5471991 -3.5457697 -3.5420945 -3.5403573 -3.5395187 -2.9735296 -2.9733625 -2.1785345 -2.1784667 -2.1781632 -2.1781270 -2.1772713 -2.1772440 -2.1771518 -2.1771003 -2.1760183 -2.1759971 -0.4291648 -0.3885335 0.0522875 0.0829342 0.1026901 0.1416299 0.1483897 0.2079192 0.2119156 0.2521312 0.2717105 0.2856763 0.3134573 0.3179672 0.3772604 0.4126246 0.4287986 0.4947767 0.6724324 0.7740011 0.8033809 0.8122783 0.9306132 0.9610173 1.0031699 1.0160864 1.0927728 1.1085289 1.1345951 1.2252856 1.3104649 1.3228266 1.3647658 1.4497431 1.5170667 1.5896614 1.6536762 1.6699789 1.6939717 1.7230209 1.8239720 1.8719003 1.9019975 1.9619375 1.9679774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 445.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.460 84.072 Mflops Seclr4(Backtransform (CPU)) : 0.130 43.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 4.1 K= 0.24000 0.28000 0.40000 519 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509403 -3.5471988 -3.5457712 -3.5420941 -3.5403567 -3.5395197 -2.9735292 -2.9733628 -2.1785303 -2.1784670 -2.1781677 -2.1781384 -2.1772634 -2.1772512 -2.1771675 -2.1771024 -2.1760162 -2.1759944 -0.4275545 -0.3905831 0.0518143 0.0827913 0.1065107 0.1424232 0.1453173 0.2084451 0.2111541 0.2527875 0.2721815 0.2864580 0.3134518 0.3179532 0.3730220 0.4126005 0.4291068 0.5046253 0.6526795 0.7735009 0.8063515 0.8387210 0.9193989 0.9522269 0.9810736 1.0159755 1.0940296 1.1057886 1.1550271 1.2576068 1.2908103 1.3173081 1.3531061 1.4628446 1.5220525 1.5770759 1.6549672 1.6765358 1.7260846 1.7552546 1.8174499 1.8577618 1.8763363 1.9327479 1.9649380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 207.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 126.094 Mflops Seclr4(Backtransform (CPU)) : 0.060 95.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.0, HORB = 0.0, DIAG = 3.5 K= 0.24000 0.28000 0.46667 520 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509409 -3.5471992 -3.5457722 -3.5420945 -3.5403569 -3.5395192 -2.9735290 -2.9733630 -2.1785462 -2.1784826 -2.1781729 -2.1781441 -2.1772683 -2.1772439 -2.1771705 -2.1771079 -2.1760165 -2.1759943 -0.4265954 -0.3917822 0.0515632 0.0827223 0.1089683 0.1409317 0.1451930 0.2091947 0.2101867 0.2532499 0.2724522 0.2868074 0.3134430 0.3179382 0.3708269 0.4128210 0.4292613 0.5105546 0.6414444 0.7699189 0.8101072 0.8706901 0.9075278 0.9297707 0.9735441 1.0161475 1.0931632 1.1066790 1.1848598 1.2295711 1.3143686 1.3183412 1.3462338 1.4541307 1.5335511 1.5635501 1.6566025 1.6889408 1.7546193 1.7856507 1.8212699 1.8237744 1.8387365 1.9068021 1.9954688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 148.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 254.867 Mflops Seclr4(Backtransform (CPU)) : 0.120 46.500 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.24000 0.32000 0.00000 521 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5508959 -3.5477486 -3.5452382 -3.5421505 -3.5402887 -3.5395831 -2.9735135 -2.9733700 -2.1785239 -2.1784662 -2.1781686 -2.1781668 -2.1772803 -2.1772649 -2.1771145 -2.1770893 -2.1759869 -2.1759799 -0.4265686 -0.3789712 0.0506622 0.0704024 0.0964005 0.1413394 0.1646312 0.2052338 0.2140961 0.2447834 0.2657745 0.2773025 0.3095083 0.3183264 0.4007927 0.4087870 0.4247590 0.4365810 0.6971843 0.7449082 0.8031117 0.8675904 0.9270398 0.9535682 0.9966665 1.0297818 1.0888603 1.1130249 1.1762270 1.2501731 1.3005044 1.3064565 1.4090102 1.4516101 1.5130505 1.5805615 1.5849621 1.6725310 1.6797995 1.7147800 1.7510276 1.8450816 1.8911907 1.9229262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 62 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)) : 1.470 198.872 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.24000 0.32000 0.06667 522 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508964 -3.5477489 -3.5452382 -3.5421507 -3.5402893 -3.5395817 -2.9735134 -2.9733700 -2.1785273 -2.1784752 -2.1781752 -2.1781700 -2.1772888 -2.1772700 -2.1771313 -2.1771082 -2.1759995 -2.1759801 -0.4262914 -0.3793344 0.0503653 0.0705720 0.0968306 0.1416716 0.1639412 0.2053779 0.2141975 0.2446139 0.2658848 0.2775817 0.3095062 0.3182977 0.3967662 0.4097140 0.4260386 0.4393573 0.6995704 0.7449891 0.7934823 0.8785366 0.9055435 0.9617236 1.0031646 1.0383567 1.0861113 1.1114585 1.1731353 1.2401528 1.3028907 1.3177193 1.4072620 1.4417243 1.5270894 1.5637870 1.5903071 1.6705921 1.6996574 1.7210518 1.7565228 1.8445096 1.8632047 1.9421268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.5 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 356.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 277.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.250 67.089 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.9, HORB = 0.0, DIAG = 5.2 K= 0.24000 0.32000 0.13333 523 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508958 -3.5477485 -3.5452381 -3.5421505 -3.5402876 -3.5395816 -2.9735131 -2.9733703 -2.1785250 -2.1784632 -2.1781678 -2.1781434 -2.1772760 -2.1772615 -2.1771235 -2.1770950 -2.1759912 -2.1759677 -0.4254849 -0.3803837 0.0495711 0.0710232 0.0980961 0.1426018 0.1619581 0.2057550 0.2144687 0.2442258 0.2661919 0.2783140 0.3095086 0.3182256 0.3895985 0.4097936 0.4283275 0.4471737 0.7051709 0.7417354 0.7806603 0.8707605 0.9039160 0.9647537 1.0041975 1.0616039 1.0848536 1.1098156 1.1690455 1.2124382 1.3257391 1.3293534 1.3975077 1.4248744 1.5347591 1.5631006 1.5984326 1.6833873 1.7170322 1.7282713 1.7875686 1.8141460 1.8545418 1.9553819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 325.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.310 39.201 Mflops Seclr4(Backtransform (CPU)) : 0.050 111.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.9, HORB = 0.0, DIAG = 8.1 K= 0.24000 0.32000 0.20000 524 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508964 -3.5477490 -3.5452376 -3.5421499 -3.5402877 -3.5395827 -2.9735128 -2.9733706 -2.1785230 -2.1784609 -2.1781707 -2.1781352 -2.1772815 -2.1772621 -2.1771255 -2.1771015 -2.1760004 -2.1759755 -0.4242263 -0.3819991 0.0484873 0.0716254 0.1001009 0.1439020 0.1589580 0.2062225 0.2147760 0.2438813 0.2666830 0.2791700 0.3095034 0.3181134 0.3824169 0.4093289 0.4302962 0.4581686 0.7044787 0.7351151 0.7827264 0.8423718 0.9247561 0.9631700 1.0002966 1.0593033 1.0916384 1.1301792 1.1689819 1.1848165 1.3276259 1.3557609 1.3834156 1.4096732 1.5250347 1.5919796 1.6152662 1.7041964 1.7218183 1.7265018 1.7842710 1.8379491 1.8601586 1.9539829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.680 50.451 Mflops Seclr4(Backtransform (CPU)) : 0.130 43.470 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 6.0 K= 0.24000 0.32000 0.26667 525 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508964 -3.5477490 -3.5452373 -3.5421497 -3.5402879 -3.5395831 -2.9735123 -2.9733710 -2.1785214 -2.1784612 -2.1781694 -2.1781337 -2.1772813 -2.1772633 -2.1771262 -2.1770951 -2.1760124 -2.1759768 -0.4226552 -0.3839785 0.0473498 0.0722483 0.1026937 0.1450908 0.1555240 0.2066516 0.2149533 0.2438360 0.2673023 0.2798801 0.3094970 0.3179690 0.3761291 0.4092576 0.4318500 0.4706980 0.6855217 0.7413118 0.7968121 0.8197928 0.9311666 0.9623337 1.0014126 1.0475886 1.0836268 1.1529985 1.1614965 1.1987938 1.3193117 1.3365710 1.3887608 1.4185489 1.5301448 1.6040140 1.6477414 1.6975402 1.7155162 1.7316157 1.7996419 1.8646077 1.8809793 1.9421737 1.9805085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 779.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 81.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.9 K= 0.24000 0.32000 0.33333 526 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508967 -3.5477488 -3.5452379 -3.5421496 -3.5402886 -3.5395840 -2.9735119 -2.9733714 -2.1785154 -2.1784603 -2.1781766 -2.1781407 -2.1772781 -2.1772670 -2.1771525 -2.1771070 -2.1760139 -2.1759844 -0.4209916 -0.3860316 0.0463459 0.0727917 0.1056075 0.1451314 0.1529038 0.2069823 0.2148984 0.2441505 0.2679305 0.2802937 0.3094926 0.3178201 0.3711298 0.4097709 0.4330275 0.4835509 0.6616404 0.7514963 0.8011394 0.8216566 0.9191644 0.9641413 1.0047923 1.0287327 1.0861314 1.1496432 1.1612541 1.2466572 1.2862044 1.3269401 1.3756373 1.4525389 1.5430353 1.6063702 1.6572712 1.6835700 1.7164065 1.7612410 1.8241083 1.8711983 1.8806916 1.9238838 1.9771877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 748.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 73.277 Mflops Seclr4(Backtransform (CPU)) : 0.150 38.528 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.4 K= 0.24000 0.32000 0.40000 527 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508964 -3.5477488 -3.5452376 -3.5421494 -3.5402881 -3.5395843 -2.9735116 -2.9733717 -2.1785157 -2.1784551 -2.1781715 -2.1781355 -2.1772691 -2.1772596 -2.1771676 -2.1771028 -2.1760101 -2.1759897 -0.4195453 -0.3877813 0.0456108 0.0731903 0.1083583 0.1433003 0.1522582 0.2072036 0.2146874 0.2446428 0.2684476 0.2804427 0.3094872 0.3177167 0.3676738 0.4105636 0.4338494 0.4950856 0.6411007 0.7585140 0.7940582 0.8479990 0.9034055 0.9583742 0.9929337 1.0210613 1.1047764 1.1457987 1.1638021 1.2453854 1.2978941 1.3231434 1.3650863 1.4713972 1.5538338 1.5998424 1.6561508 1.6809853 1.7329744 1.7946339 1.8315819 1.8394641 1.8831349 1.9280459 1.9574209 1.9981421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 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)) : 0.090 804.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 452.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.810 60.175 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 5.4 K= 0.24000 0.32000 0.46667 528 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508970 -3.5477487 -3.5452375 -3.5421496 -3.5402881 -3.5395836 -2.9735114 -2.9733718 -2.1785282 -2.1784571 -2.1781710 -2.1781323 -2.1772747 -2.1772343 -2.1771678 -2.1771104 -2.1760141 -2.1759883 -0.4186837 -0.3888088 0.0452234 0.0733990 0.1101423 0.1414892 0.1524433 0.2073107 0.2145075 0.2450019 0.2687407 0.2804529 0.3094821 0.3176557 0.3659121 0.4111358 0.4342806 0.5024408 0.6288293 0.7605348 0.7932827 0.8741670 0.8910623 0.9414199 0.9846537 1.0209268 1.1280448 1.1415543 1.1671712 1.2145359 1.3212219 1.3345683 1.3589196 1.4665229 1.5678569 1.5867094 1.6741932 1.6787395 1.7326345 1.8091106 1.8304832 1.8425620 1.8708023 1.9061508 1.9697066 1.9980392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 389.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.600 44.074 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.3, HORB = 0.0, DIAG = 7.2 K= 0.24000 0.36000 0.00000 529 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507830 -3.5482789 -3.5447254 -3.5422728 -3.5402146 -3.5396543 -2.9734949 -2.9733808 -2.1785080 -2.1784707 -2.1781791 -2.1781734 -2.1772966 -2.1772789 -2.1771145 -2.1770951 -2.1759920 -2.1759777 -0.4175478 -0.3788095 0.0445795 0.0570403 0.1080859 0.1479255 0.1673793 0.2006492 0.2192445 0.2377881 0.2635264 0.2747393 0.3059182 0.3182329 0.3901385 0.4024077 0.4175182 0.4328570 0.7011474 0.7363228 0.7858279 0.8422192 0.9487515 0.9671918 1.0038937 1.0338771 1.1029141 1.1174446 1.1977539 1.2376310 1.3160236 1.3382286 1.4146748 1.4699294 1.5147123 1.5804933 1.5847094 1.6593287 1.7159248 1.7272793 1.7675108 1.7818303 1.9027786 1.9248329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 466.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 111.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.2 K= 0.24000 0.36000 0.06667 530 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507828 -3.5482793 -3.5447253 -3.5422730 -3.5402152 -3.5396526 -2.9734948 -2.9733809 -2.1785120 -2.1784747 -2.1781776 -2.1781744 -2.1772979 -2.1772824 -2.1771147 -2.1771088 -2.1759987 -2.1759795 -0.4173103 -0.3790931 0.0442643 0.0572081 0.1083359 0.1480916 0.1667632 0.2009109 0.2192896 0.2376799 0.2636098 0.2748376 0.3059171 0.3181516 0.3874362 0.4023637 0.4208546 0.4341087 0.7007683 0.7378385 0.7775773 0.8540047 0.9219590 0.9762220 1.0107409 1.0417305 1.0902734 1.1279758 1.1984258 1.2358523 1.3154944 1.3411190 1.4078911 1.4576422 1.5334930 1.5692682 1.5851519 1.6846950 1.7202116 1.7299282 1.7652653 1.7851029 1.8781169 1.9345385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 484.816 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 589.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 296.826 Mflops Seclr4(Backtransform (CPU)) : 0.070 80.247 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.1, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.36000 0.13333 531 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507820 -3.5482798 -3.5447251 -3.5422730 -3.5402138 -3.5396526 -2.9734946 -2.9733811 -2.1785123 -2.1784707 -2.1781787 -2.1781739 -2.1772985 -2.1772780 -2.1771295 -2.1771104 -2.1759949 -2.1759689 -0.4166198 -0.3799148 0.0434210 0.0576513 0.1090788 0.1484685 0.1650883 0.2016044 0.2194152 0.2374109 0.2638407 0.2750736 0.3059155 0.3179337 0.3819407 0.4023093 0.4272834 0.4386865 0.6996041 0.7346170 0.7719367 0.8765975 0.8867438 0.9785429 1.0060802 1.0504897 1.1008376 1.1324486 1.2002405 1.2256311 1.3282256 1.3432344 1.3860265 1.4416238 1.5422929 1.5758988 1.6005332 1.7235531 1.7256649 1.7442670 1.7685413 1.7907789 1.8395194 1.9360791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 327.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 147.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.420 65.158 Mflops Seclr4(Backtransform (CPU)) : 0.220 25.773 Mflops TIME HAMILT (CPU) = 0.1, HNS = 4.2, HORB = 0.0, DIAG = 6.3 K= 0.24000 0.36000 0.20000 532 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507817 -3.5482794 -3.5447245 -3.5422726 -3.5402135 -3.5396532 -2.9734943 -2.9733813 -2.1785105 -2.1784599 -2.1781722 -2.1781503 -2.1772840 -2.1772736 -2.1771249 -2.1771019 -2.1760001 -2.1759752 -0.4155433 -0.3811839 0.0422752 0.0582461 0.1102747 0.1486595 0.1628917 0.2025075 0.2195780 0.2371554 0.2642275 0.2752498 0.3059140 0.3176247 0.3763190 0.4025257 0.4322064 0.4479805 0.6936648 0.7241799 0.7832664 0.8542813 0.8999417 0.9752386 0.9949738 1.0450360 1.1167212 1.1483934 1.2037907 1.2117942 1.3377720 1.3459200 1.3695217 1.4251734 1.5410554 1.5996335 1.6317870 1.7246397 1.7403937 1.7583925 1.7888624 1.8077047 1.8159353 1.9263924 1.9976074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 427.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 269.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.100 57.037 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 6.1 K= 0.24000 0.36000 0.26667 533 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507820 -3.5482794 -3.5447247 -3.5422724 -3.5402140 -3.5396543 -2.9734939 -2.9733816 -2.1785084 -2.1784597 -2.1781755 -2.1781509 -2.1772850 -2.1772733 -2.1771346 -2.1771082 -2.1760153 -2.1759826 -0.4142014 -0.3827473 0.0410669 0.0588753 0.1118583 0.1479943 0.1610475 0.2033782 0.2196962 0.2370762 0.2647273 0.2752328 0.3059069 0.3172797 0.3714813 0.4031752 0.4355527 0.4603773 0.6762665 0.7231169 0.8004049 0.8319165 0.9094137 0.9694454 0.9936699 1.0411681 1.0947458 1.1841392 1.2023059 1.2209851 1.3058979 1.3404409 1.3981693 1.4143779 1.5520204 1.6156174 1.6644879 1.7049329 1.7370746 1.7770901 1.7966584 1.8184912 1.8551632 1.9076420 1.9560821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 696.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 90.282 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.6, HORB = 0.0, DIAG = 3.6 K= 0.24000 0.36000 0.33333 534 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507821 -3.5482790 -3.5447243 -3.5422723 -3.5402139 -3.5396542 -2.9734936 -2.9733819 -2.1785052 -2.1784520 -2.1781734 -2.1781431 -2.1772777 -2.1772676 -2.1771360 -2.1771115 -2.1760098 -2.1759722 -0.4127819 -0.3843786 0.0399977 0.0594457 0.1136890 0.1460950 0.1602432 0.2040553 0.2197235 0.2372493 0.2652532 0.2750181 0.3059012 0.3169802 0.3677285 0.4041328 0.4380940 0.4737663 0.6543502 0.7287856 0.8005716 0.8376325 0.8991752 0.9715812 0.9986287 1.0361616 1.0756543 1.1882742 1.1994416 1.2625546 1.2733855 1.3364014 1.3897854 1.4468092 1.5697659 1.6254521 1.6627355 1.6927179 1.7366092 1.8020239 1.8059483 1.8400038 1.8573562 1.8935291 1.9564718 1.9947045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 913.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 487.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.130 70.785 Mflops Seclr4(Backtransform (CPU)) : 0.090 64.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.5, HORB = 0.0, DIAG = 4.8 K= 0.24000 0.36000 0.40000 535 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507822 -3.5482792 -3.5447242 -3.5422723 -3.5402145 -3.5396548 -2.9734933 -2.9733822 -2.1785050 -2.1784528 -2.1781770 -2.1781437 -2.1772799 -2.1772655 -2.1771558 -2.1771179 -2.1760109 -2.1759916 -0.4115490 -0.3857768 0.0392088 0.0598798 0.1154586 0.1436515 0.1602319 0.2044840 0.2196719 0.2375658 0.2656807 0.2747113 0.3058909 0.3167698 0.3651668 0.4050737 0.4398920 0.4860611 0.6349202 0.7355665 0.7911646 0.8584708 0.8874911 0.9693151 0.9966134 1.0273515 1.0833216 1.1732305 1.1995658 1.2428899 1.3168484 1.3336237 1.3787353 1.4729780 1.5846041 1.6277078 1.6480731 1.6937383 1.7394813 1.8002147 1.8179699 1.8269515 1.8625216 1.9214099 1.9750847 1.9797099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 309.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.440 62.165 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 219.330 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.702 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 5.0 K= 0.24000 0.36000 0.46667 536 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507819 -3.5482786 -3.5447235 -3.5422717 -3.5402137 -3.5396541 -2.9734932 -2.9733823 -2.1784941 -2.1784434 -2.1781752 -2.1781242 -2.1772849 -2.1772471 -2.1771622 -2.1771033 -2.1759904 -2.1759815 -0.4108142 -0.3866017 0.0387929 0.0601154 0.1166263 0.1419467 0.1604021 0.2046838 0.2196202 0.2378140 0.2659276 0.2744975 0.3058919 0.3166822 0.3638707 0.4056534 0.4408426 0.4940007 0.6230598 0.7398959 0.7866856 0.8617451 0.8976333 0.9554016 0.9907556 1.0250428 1.1106139 1.1441488 1.1997126 1.2331138 1.3311528 1.3555028 1.3715594 1.4755263 1.5952720 1.6184635 1.6669871 1.6885623 1.7270188 1.7859138 1.8092148 1.8296756 1.8973671 1.9424823 1.9579430 1.9839105 1.9945888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.4 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 677.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.040 109.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 103.183 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.6, HORB = 0.0, DIAG = 5.1 K= 0.24000 0.40000 0.00000 537 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505999 -3.5487821 -3.5442399 -3.5424607 -3.5401365 -3.5397302 -2.9734761 -2.9733933 -2.1784952 -2.1784866 -2.1781904 -2.1781763 -2.1773106 -2.1772900 -2.1771175 -2.1771130 -2.1760030 -2.1759948 -0.4086935 -0.3799953 0.0387972 0.0461036 0.1208232 0.1527118 0.1702370 0.1949260 0.2238930 0.2326979 0.2627068 0.2719103 0.3035245 0.3170920 0.3822937 0.3909558 0.4169715 0.4292608 0.7091123 0.7308572 0.7718427 0.8172471 0.9703144 0.9810941 1.0114126 1.0366683 1.0941007 1.1081867 1.2297182 1.2327746 1.3446168 1.3751735 1.4146631 1.4870686 1.5191377 1.5754731 1.5854126 1.6361568 1.6972200 1.7604084 1.7638238 1.7665714 1.8948212 1.9608067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1224.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 373.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 149.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 2.6 K= 0.24000 0.40000 0.06667 538 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505996 -3.5487815 -3.5442398 -3.5424605 -3.5401368 -3.5397294 -2.9734760 -2.9733933 -2.1784949 -2.1784774 -2.1781853 -2.1781753 -2.1772998 -2.1772916 -2.1771164 -2.1770986 -2.1759920 -2.1759854 -0.4085058 -0.3801938 0.0385011 0.0462203 0.1208548 0.1525817 0.1698654 0.1953157 0.2239124 0.2326345 0.2627332 0.2718757 0.3035302 0.3169556 0.3803497 0.3916767 0.4196783 0.4304221 0.7045737 0.7332115 0.7665486 0.8294136 0.9408149 0.9885200 1.0159963 1.0414185 1.0820872 1.1320708 1.2261897 1.2345917 1.3440718 1.3714524 1.4031151 1.4761857 1.5419076 1.5715214 1.5803056 1.6639137 1.6987977 1.7523306 1.7673650 1.7747027 1.8861615 1.9493926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 654.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 123.605 Mflops Seclr4(Backtransform (CPU)) : 0.140 39.857 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.24000 0.40000 0.13333 539 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505992 -3.5487815 -3.5442390 -3.5424602 -3.5401353 -3.5397281 -2.9734758 -2.9733935 -2.1784943 -2.1784746 -2.1781807 -2.1781634 -2.1772905 -2.1772815 -2.1771157 -2.1771051 -2.1759969 -2.1759653 -0.4079602 -0.3807686 0.0377106 0.0465115 0.1209778 0.1520397 0.1690043 0.1963486 0.2239632 0.2324766 0.2628249 0.2717542 0.3035389 0.3165828 0.3765007 0.3927910 0.4264261 0.4340769 0.6968632 0.7253439 0.7719476 0.8527712 0.9031344 0.9902484 1.0006239 1.0366081 1.1131194 1.1493438 1.2222133 1.2363138 1.3472406 1.3634265 1.3750517 1.4638061 1.5515292 1.5872256 1.5982726 1.6948227 1.7195919 1.7442241 1.7704992 1.7901683 1.8626569 1.9285852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 484.816 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 484.816 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 232.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 1.9 K= 0.24000 0.40000 0.20000 540 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505988 -3.5487817 -3.5442394 -3.5424603 -3.5401354 -3.5397291 -2.9734756 -2.9733937 -2.1785009 -2.1784735 -2.1781762 -2.1781636 -2.1772941 -2.1772719 -2.1771243 -2.1771131 -2.1760040 -2.1759683 -0.4071120 -0.3816615 0.0366414 0.0468692 0.1212546 0.1507582 0.1682174 0.1977111 0.2240308 0.2322969 0.2629862 0.2714554 0.3035408 0.3160810 0.3726213 0.3938571 0.4335447 0.4416430 0.6870054 0.7118158 0.7897277 0.8697296 0.8762684 0.9741985 0.9919489 1.0337219 1.1381767 1.1637498 1.2241091 1.2365974 1.3350113 1.3604546 1.3658162 1.4488380 1.5565815 1.6056753 1.6404395 1.6997753 1.7302205 1.7700210 1.7799111 1.8024793 1.8434319 1.9062373 1.9761576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.4 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 618.181 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.060 43.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 123.636 Mflops Seclr4(Backtransform (CPU)) : 0.190 30.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.3, HORB = 0.0, DIAG = 7.8 K= 0.24000 0.40000 0.26667 541 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505982 -3.5487820 -3.5442392 -3.5424607 -3.5401362 -3.5397297 -2.9734754 -2.9733939 -2.1785050 -2.1784620 -2.1781801 -2.1781716 -2.1773122 -2.1772723 -2.1771389 -2.1771235 -2.1760161 -2.1759862 -0.4060571 -0.3827679 0.0355137 0.0472172 0.1217494 0.1486151 0.1679128 0.1990884 0.2240910 0.2321986 0.2632285 0.2709717 0.3035361 0.3155800 0.3693388 0.3949721 0.4388666 0.4532797 0.6707877 0.7063062 0.8067243 0.8485434 0.8875967 0.9607919 0.9932258 1.0326276 1.1126124 1.2002683 1.2344090 1.2354550 1.3038019 1.3584186 1.3966377 1.4322712 1.5716348 1.6239817 1.6719120 1.6954095 1.7247794 1.7728209 1.8001652 1.8269506 1.8601675 1.8799741 1.9351195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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)) : 0.130 553.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.540 61.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.370 53.631 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 9.1 K= 0.24000 0.40000 0.33333 542 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505984 -3.5487810 -3.5442380 -3.5424601 -3.5401357 -3.5397293 -2.9734751 -2.9733941 -2.1784864 -2.1784506 -2.1781818 -2.1781492 -2.1772848 -2.1772667 -2.1771365 -2.1771086 -2.1760053 -2.1759745 -0.4049433 -0.3839298 0.0345073 0.0475162 0.1224664 0.1459610 0.1680634 0.2002419 0.2241200 0.2322496 0.2635109 0.2703856 0.3035382 0.3151860 0.3668276 0.3960690 0.4431164 0.4662756 0.6517058 0.7076262 0.8041991 0.8534648 0.8814336 0.9690145 0.9948899 1.0325837 1.0830065 1.1902874 1.2340271 1.2621351 1.2997545 1.3582260 1.4163612 1.4354207 1.5922443 1.6372155 1.6686630 1.6865251 1.7292273 1.7709642 1.8090030 1.8343997 1.8595805 1.8979357 1.9347199 1.9932550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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)) : 0.050 1483.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.190 101.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 89.376 Mflops Seclr4(Backtransform (CPU)) : 0.730 8.049 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 6.3 K= 0.24000 0.40000 0.40000 543 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505989 -3.5487807 -3.5442388 -3.5424609 -3.5401364 -3.5397302 -2.9734749 -2.9733943 -2.1784875 -2.1784574 -2.1781912 -2.1781541 -2.1773081 -2.1772714 -2.1771616 -2.1771184 -2.1760148 -2.1760011 -0.4039788 -0.3849335 0.0337587 0.0477353 0.1232683 0.1434740 0.1683804 0.2010375 0.2241045 0.2323920 0.2637474 0.2698384 0.3035270 0.3149232 0.3651187 0.3969582 0.4462118 0.4781263 0.6349270 0.7115283 0.7934935 0.8525668 0.8919321 0.9779973 0.9945886 1.0315861 1.0691986 1.1578509 1.2357975 1.2608930 1.3396589 1.3606009 1.4029680 1.4682314 1.6075345 1.6386368 1.6524854 1.6904111 1.7363473 1.7642676 1.7864736 1.8072206 1.8916371 1.9405733 1.9633980 1.9732803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1044.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.620 83.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.640 44.027 Mflops Seclr4(Backtransform (CPU)) : 0.110 53.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 9.4 K= 0.24000 0.40000 0.46667 544 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505982 -3.5487806 -3.5442387 -3.5424605 -3.5401356 -3.5397296 -2.9734748 -2.9733943 -2.1784782 -2.1784508 -2.1781894 -2.1781497 -2.1773056 -2.1772600 -2.1771701 -2.1771080 -2.1759949 -2.1759795 -0.4034045 -0.3855286 0.0333621 0.0478526 0.1238467 0.1419349 0.1686113 0.2014397 0.2240857 0.2325159 0.2638912 0.2695153 0.3035249 0.3148103 0.3642587 0.3974610 0.4478570 0.4856220 0.6247569 0.7147139 0.7874749 0.8435461 0.9152745 0.9708668 0.9917440 1.0285338 1.0867507 1.1213046 1.2374320 1.2575449 1.3619497 1.3775416 1.3928937 1.4808965 1.6065711 1.6418347 1.6597363 1.6843965 1.7434205 1.7543087 1.7653527 1.7879636 1.9373685 1.9616687 1.9780727 1.9791815 1.9997678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.0 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 790.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.650 52.258 Mflops Seclr4(Backtransform (CPU)) : 0.060 94.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.1, HORB = 0.0, DIAG = 6.0 K= 0.24000 0.44000 0.00000 545 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503502 -3.5492467 -3.5437880 -3.5427105 -3.5400551 -3.5398092 -2.9734575 -2.9734074 -2.1784915 -2.1784834 -2.1781824 -2.1781777 -2.1773175 -2.1772845 -2.1771158 -2.1770929 -2.1760006 -2.1760002 -0.4004164 -0.3827492 0.0345387 0.0382512 0.1333301 0.1543835 0.1733482 0.1883318 0.2271796 0.2299857 0.2631097 0.2691169 0.3032982 0.3142887 0.3771426 0.3813476 0.4182723 0.4258881 0.7189180 0.7284176 0.7629299 0.7942765 0.9894885 0.9937352 1.0203983 1.0381597 1.0796730 1.0906180 1.2357616 1.2469742 1.3914788 1.4027268 1.4163699 1.5086255 1.5277513 1.5727722 1.5826944 1.6123165 1.6270550 1.7179102 1.7989803 1.8100060 1.9280624 1.9855004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 233.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 179.778 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.24000 0.44000 0.06667 546 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503494 -3.5492469 -3.5437880 -3.5427100 -3.5400556 -3.5398083 -2.9734575 -2.9734074 -2.1784909 -2.1784637 -2.1781785 -2.1781735 -2.1772907 -2.1772851 -2.1771090 -2.1770988 -2.1759866 -2.1759849 -0.4002888 -0.3828599 0.0342920 0.0382888 0.1330996 0.1539012 0.1733577 0.1888602 0.2271721 0.2299455 0.2630692 0.2690040 0.3033024 0.3141372 0.3759049 0.3822011 0.4204960 0.4272786 0.7096060 0.7284830 0.7642880 0.8067592 0.9607596 0.9973792 1.0173284 1.0326906 1.0831326 1.1236268 1.2315963 1.2465901 1.3880215 1.3932126 1.4049862 1.5045186 1.5492450 1.5736129 1.5774014 1.6167925 1.6495040 1.7158401 1.7972399 1.8161006 1.9218713 1.9691408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 775.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 413.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.44000 0.13333 547 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503493 -3.5492465 -3.5437890 -3.5427101 -3.5400541 -3.5398075 -2.9734574 -2.9734075 -2.1784951 -2.1784634 -2.1781878 -2.1781765 -2.1772919 -2.1772876 -2.1771158 -2.1771101 -2.1759763 -2.1759733 -0.3999203 -0.3831810 0.0336339 0.0383569 0.1324948 0.1524605 0.1735313 0.1902292 0.2271489 0.2298445 0.2629630 0.2686769 0.3033002 0.3137320 0.3736531 0.3835566 0.4265803 0.4313442 0.6971251 0.7153696 0.7795697 0.8299855 0.9224975 0.9852092 1.0010412 1.0265389 1.1268217 1.1564758 1.2238019 1.2440768 1.3665221 1.3723328 1.3994117 1.5005804 1.5604960 1.5849816 1.6009431 1.6227430 1.6951148 1.7125598 1.7953496 1.8268684 1.9043355 1.9417082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 730.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 153.864 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.24000 0.44000 0.20000 548 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503496 -3.5492466 -3.5437889 -3.5427100 -3.5400545 -3.5398084 -2.9734573 -2.9734076 -2.1784876 -2.1784642 -2.1781818 -2.1781757 -2.1773026 -2.1772804 -2.1771276 -2.1771206 -2.1759955 -2.1759730 -0.3993489 -0.3836824 0.0327407 0.0383926 0.1317233 0.1501879 0.1740409 0.1920065 0.2271241 0.2297105 0.2628375 0.2681340 0.3032991 0.3132136 0.3714750 0.3848186 0.4345209 0.4384028 0.6846031 0.7005904 0.8006173 0.8530476 0.8892115 0.9547848 1.0004730 1.0256425 1.1577688 1.1765985 1.2272934 1.2399311 1.3364068 1.3617743 1.4035816 1.4906669 1.5692710 1.6020126 1.6227896 1.6434232 1.7109758 1.7500659 1.7924457 1.8280796 1.8936745 1.9140483 1.9669835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 342.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 189.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.2 K= 0.24000 0.44000 0.26667 549 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503491 -3.5492465 -3.5437878 -3.5427107 -3.5400552 -3.5398083 -2.9734571 -2.9734077 -2.1784836 -2.1784540 -2.1781854 -2.1781745 -2.1772960 -2.1772761 -2.1771303 -2.1771280 -2.1759949 -2.1759785 -0.3986414 -0.3843091 0.0317878 0.0383791 0.1310195 0.1474360 0.1748162 0.1938050 0.2271036 0.2295988 0.2627519 0.2674479 0.3032928 0.3127218 0.3696645 0.3859595 0.4416492 0.4489966 0.6696919 0.6918961 0.8164776 0.8603290 0.8748241 0.9394956 1.0009184 1.0252757 1.1331201 1.1968902 1.2394451 1.2483168 1.3185827 1.3685124 1.4134878 1.4773031 1.5844932 1.6204071 1.6340320 1.6533365 1.7219018 1.7822100 1.7951992 1.8277791 1.8817278 1.9089203 1.9344495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 579.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 138.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 2.6 K= 0.24000 0.44000 0.33333 550 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503487 -3.5492464 -3.5437881 -3.5427104 -3.5400550 -3.5398085 -2.9734570 -2.9734078 -2.1784762 -2.1784602 -2.1781907 -2.1781728 -2.1773008 -2.1772934 -2.1771414 -2.1771131 -2.1760027 -2.1759843 -0.3978991 -0.3849745 0.0309258 0.0383352 0.1305501 0.1446752 0.1756445 0.1953418 0.2270853 0.2295391 0.2627060 0.2667429 0.3032769 0.3123515 0.3682944 0.3869398 0.4478030 0.4607645 0.6541133 0.6888808 0.8117413 0.8515331 0.8848835 0.9507436 1.0011871 1.0254460 1.1003557 1.1701808 1.2526183 1.2666872 1.3283943 1.3855286 1.4316552 1.4649234 1.6007070 1.6329892 1.6409738 1.6559321 1.7108343 1.7710121 1.8069387 1.8478930 1.8619188 1.9255983 1.9407096 1.9788512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 262.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 225.999 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.693 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.24000 0.44000 0.40000 551 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503484 -3.5492461 -3.5437879 -3.5427103 -3.5400554 -3.5398086 -2.9734568 -2.9734079 -2.1784674 -2.1784574 -2.1781915 -2.1781568 -2.1773128 -2.1772770 -2.1771445 -2.1771102 -2.1760107 -2.1759895 -0.3972590 -0.3855544 0.0302776 0.0382876 0.1303599 0.1423970 0.1763182 0.1964443 0.2270606 0.2295478 0.2626984 0.2661564 0.3032585 0.3121138 0.3673787 0.3876665 0.4524749 0.4711796 0.6410811 0.6889495 0.7996963 0.8368480 0.9101953 0.9711430 0.9993779 1.0270664 1.0729848 1.1334702 1.2562245 1.2697105 1.3659821 1.4003751 1.4395581 1.4709054 1.6064284 1.6279002 1.6468952 1.6676754 1.6970858 1.7498677 1.7974713 1.8171917 1.9065513 1.9478304 1.9549519 1.9821022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.860 119.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.680 52.241 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 7.6 K= 0.24000 0.44000 0.46667 552 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503484 -3.5492461 -3.5437885 -3.5427105 -3.5400551 -3.5398091 -2.9734568 -2.9734080 -2.1784704 -2.1784586 -2.1781923 -2.1781595 -2.1773097 -2.1772868 -2.1771538 -2.1771143 -2.1759971 -2.1759840 -0.3968796 -0.3859013 0.0299308 0.0382575 0.1303442 0.1410801 0.1766914 0.1970141 0.2270414 0.2295710 0.2627036 0.2658238 0.3032460 0.3120012 0.3669121 0.3880558 0.4549948 0.4775142 0.6334466 0.6898500 0.7925771 0.8268987 0.9351999 0.9821777 0.9918154 1.0287450 1.0701213 1.0979763 1.2587025 1.2670940 1.4006730 1.4118460 1.4272283 1.4878458 1.5968096 1.6316156 1.6469937 1.6644437 1.7034821 1.7400645 1.7817851 1.7941254 1.9398439 1.9475289 1.9766151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 152.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.040 57.143 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.1, HORB = 0.0, DIAG = 6.5 K= 0.24000 0.48000 0.00000 553 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500372 -3.5496675 -3.5433792 -3.5430176 -3.5399724 -3.5398893 -2.9734397 -2.9734229 -2.1784806 -2.1784755 -2.1781800 -2.1781590 -2.1772916 -2.1772876 -2.1771122 -2.1770928 -2.1759976 -2.1759794 -0.3931202 -0.3871521 0.0326644 0.0337854 0.1442061 0.1516614 0.1770596 0.1820059 0.2287031 0.2291310 0.2644913 0.2665794 0.3057201 0.3100022 0.3748286 0.3759575 0.4203073 0.4228710 0.7261700 0.7279562 0.7631101 0.7750192 1.0010836 1.0018667 1.0320314 1.0385722 1.0687666 1.0729235 1.2426921 1.2485865 1.4120961 1.4127944 1.4617298 1.5223730 1.5364986 1.5454429 1.5755813 1.5787453 1.6270083 1.6645317 1.8288096 1.8353045 1.9788651 1.9941875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 447.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 89.551 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 3.8 K= 0.24000 0.48000 0.06667 554 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500370 -3.5496676 -3.5433795 -3.5430170 -3.5399726 -3.5398901 -2.9734397 -2.9734229 -2.1784811 -2.1784677 -2.1781767 -2.1781617 -2.1772927 -2.1772791 -2.1770990 -2.1770965 -2.1759850 -2.1759831 -0.3930641 -0.3871768 0.0324990 0.0337226 0.1437021 0.1510175 0.1774274 0.1825642 0.2286761 0.2290975 0.2643826 0.2664414 0.3056890 0.3099076 0.3743902 0.3763332 0.4222175 0.4245245 0.7154175 0.7220203 0.7721590 0.7871830 0.9805688 0.9962068 1.0171917 1.0224422 1.0941203 1.1091615 1.2389845 1.2462057 1.3975194 1.3988827 1.4615960 1.5283310 1.5401235 1.5581877 1.5771090 1.5814446 1.6412794 1.6663281 1.8279457 1.8377917 1.9705314 1.9807802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 140.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 79.558 Mflops Seclr4(Backtransform (CPU)) : 0.100 55.800 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.7, HORB = 0.0, DIAG = 5.3 K= 0.24000 0.48000 0.13333 555 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500374 -3.5496678 -3.5433786 -3.5430181 -3.5399716 -3.5398889 -2.9734397 -2.9734229 -2.1784783 -2.1784706 -2.1781858 -2.1781730 -2.1772929 -2.1772801 -2.1771130 -2.1771109 -2.1759769 -2.1759730 -0.3929025 -0.3872479 0.0320486 0.0335294 0.1423606 0.1492702 0.1784514 0.1840120 0.2285941 0.2290187 0.2641039 0.2660663 0.3056117 0.3096427 0.3736809 0.3769261 0.4276306 0.4292701 0.7004639 0.7067125 0.7926168 0.8097065 0.9433852 0.9649030 1.0103009 1.0186051 1.1408987 1.1525043 1.2290817 1.2385579 1.3684093 1.3725983 1.4631368 1.5333555 1.5480765 1.5769458 1.5788516 1.5973609 1.6759094 1.6804430 1.8254694 1.8403784 1.9474699 1.9576320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 595.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 10.370 28.332 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 10.8 K= 0.24000 0.48000 0.20000 556 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500374 -3.5496678 -3.5433793 -3.5430185 -3.5399721 -3.5398891 -2.9734396 -2.9734229 -2.1784818 -2.1784738 -2.1781909 -2.1781820 -2.1773030 -2.1772856 -2.1771330 -2.1771273 -2.1759890 -2.1759747 -0.3926549 -0.3873629 0.0314157 0.0332186 0.1405651 0.1468473 0.1798869 0.1858892 0.2284955 0.2288988 0.2637082 0.2655052 0.3055025 0.3093092 0.3730315 0.3775138 0.4354823 0.4366633 0.6863238 0.6918302 0.8151423 0.8327730 0.9100563 0.9323051 1.0095407 1.0179256 1.1747398 1.1826189 1.2254710 1.2306326 1.3434722 1.3531631 1.4670183 1.5361985 1.5469150 1.5890277 1.5969585 1.6052326 1.7091369 1.7262738 1.8178666 1.8338225 1.9292522 1.9321419 1.9824592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 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)) : 0.180 412.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 370.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 247.272 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.24000 0.48000 0.26667 557 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500373 -3.5496675 -3.5433791 -3.5430185 -3.5399728 -3.5398901 -2.9734395 -2.9734230 -2.1784825 -2.1784593 -2.1781877 -2.1781858 -2.1773036 -2.1773024 -2.1771376 -2.1771334 -2.1759967 -2.1759907 -0.3923530 -0.3875123 0.0307182 0.0328418 0.1387211 0.1442340 0.1814224 0.1877890 0.2284049 0.2287741 0.2632877 0.2648580 0.3053920 0.3089990 0.3725337 0.3780694 0.4440092 0.4462571 0.6730530 0.6806111 0.8295180 0.8453201 0.8929707 0.9159094 1.0095359 1.0177294 1.1554552 1.1781645 1.2456040 1.2501503 1.3350981 1.3527466 1.4732923 1.5332149 1.5449506 1.5960523 1.6111305 1.6205936 1.7390945 1.7621296 1.8098760 1.8257678 1.9075939 1.9301977 1.9547568 1.9784511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.470 90.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 176.279 Mflops Seclr4(Backtransform (CPU)) : 0.110 53.769 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 4.3 K= 0.24000 0.48000 0.33333 558 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500368 -3.5496673 -3.5433794 -3.5430182 -3.5399731 -3.5398907 -2.9734395 -2.9734230 -2.1784679 -2.1784628 -2.1781985 -2.1781847 -2.1773164 -2.1773080 -2.1771400 -2.1771382 -2.1760102 -2.1760071 -0.3920416 -0.3876776 0.0300689 0.0324702 0.1371450 0.1418441 0.1827891 0.1894221 0.2283299 0.2286735 0.2629198 0.2642459 0.3053036 0.3087603 0.3721909 0.3785524 0.4521385 0.4563108 0.6614538 0.6732565 0.8227506 0.8366157 0.9051160 0.9279765 1.0095932 1.0177800 1.1218770 1.1457283 1.2617936 1.2664514 1.3535340 1.3758906 1.4818185 1.5225052 1.5503566 1.5856932 1.6339734 1.6422763 1.7256545 1.7487842 1.8273654 1.8466389 1.8912795 1.9315387 1.9406363 1.9638874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 292.342 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 246.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 194.894 Mflops Seclr4(Backtransform (CPU)) : 0.200 29.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.5, HORB = 0.0, DIAG = 2.8 K= 0.24000 0.48000 0.40000 559 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500359 -3.5496669 -3.5433793 -3.5430180 -3.5399721 -3.5398895 -2.9734394 -2.9734230 -2.1784651 -2.1784609 -2.1781879 -2.1781797 -2.1773005 -2.1772941 -2.1771288 -2.1771094 -2.1759912 -2.1759891 -0.3917774 -0.3878271 0.0295723 0.0321744 0.1360361 0.1400221 0.1837978 0.1906059 0.2282828 0.2286124 0.2626589 0.2637754 0.3052426 0.3086114 0.3719817 0.3789191 0.4586371 0.4648025 0.6527551 0.6690357 0.8092770 0.8218459 0.9313548 0.9527181 1.0090294 1.0184383 1.0885921 1.1095468 1.2656689 1.2699740 1.3900789 1.4083302 1.4892857 1.5149953 1.5551276 1.5760060 1.6487851 1.6548214 1.7025142 1.7238957 1.8265965 1.8364808 1.9113626 1.9257536 1.9604527 1.9803028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 644.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 228.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.3, HORB = 0.0, DIAG = 1.7 K= 0.24000 0.48000 0.46667 560 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5500358 -3.5496664 -3.5433798 -3.5430178 -3.5399724 -3.5398901 -2.9734394 -2.9734230 -2.1784615 -2.1784553 -2.1781801 -2.1781557 -2.1772935 -2.1772838 -2.1771329 -2.1771093 -2.1759956 -2.1759774 -0.3916230 -0.3879191 0.0293032 0.0320119 0.1354787 0.1390251 0.1843296 0.1912228 0.2282549 0.2285887 0.2625215 0.2635152 0.3052052 0.3085344 0.3718804 0.3791132 0.4622612 0.4697398 0.6480171 0.6672117 0.8010947 0.8126335 0.9550838 0.9723183 1.0062432 1.0205956 1.0681732 1.0791338 1.2669543 1.2690753 1.4206102 1.4311296 1.4866461 1.5192915 1.5519103 1.5760761 1.6418645 1.6463188 1.7049305 1.7208261 1.8082101 1.8171055 1.9238544 1.9302823 1.9927326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.320 163.636 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.110 70.073 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 5.5 K= 0.28000 0.28000 0.00000 561 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5510366 -3.5477623 -3.5452249 -3.5420134 -3.5403037 -3.5395681 -2.9735163 -2.9733669 -2.1785241 -2.1784330 -2.1781747 -2.1781454 -2.1772812 -2.1772767 -2.1771500 -2.1770955 -2.1760108 -2.1759822 -0.4273398 -0.3778071 0.0515095 0.0740610 0.0951878 0.1394524 0.1644491 0.2069772 0.2122254 0.2459905 0.2613667 0.2767905 0.3106399 0.3186186 0.4038031 0.4089725 0.4269116 0.4302906 0.6874811 0.7413015 0.8013416 0.8675376 0.9320352 0.9593674 1.0130263 1.0360257 1.0743362 1.1211904 1.1742090 1.2641287 1.2879220 1.3085197 1.4110854 1.4429979 1.5244169 1.5678804 1.5912358 1.6521066 1.6970060 1.7030167 1.7388697 1.8427718 1.9286914 1.9414054 1.9746060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1194.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.280 65.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 86.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 6.7 K= 0.28000 0.28000 0.06667 562 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510374 -3.5477627 -3.5452248 -3.5420136 -3.5403035 -3.5395674 -2.9735162 -2.9733670 -2.1785286 -2.1784445 -2.1781726 -2.1781537 -2.1772803 -2.1772749 -2.1771286 -2.1771043 -2.1759937 -2.1759652 -0.4270545 -0.3781898 0.0513434 0.0746837 0.0949650 0.1399735 0.1636281 0.2070087 0.2124318 0.2458345 0.2615272 0.2771161 0.3106355 0.3186200 0.3981967 0.4133684 0.4216486 0.4372494 0.6918560 0.7399042 0.7918868 0.8785179 0.9070864 0.9747115 1.0205648 1.0402135 1.0730231 1.1215930 1.1661968 1.2391848 1.3016153 1.3254533 1.4091154 1.4391753 1.5326919 1.5493940 1.5965061 1.6552595 1.7057837 1.7132185 1.7489111 1.8332597 1.8990627 1.9750263 1.9758556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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)) : 0.590 120.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 196.190 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 136.426 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 3.8 K= 0.28000 0.28000 0.13333 563 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510377 -3.5477629 -3.5452247 -3.5420133 -3.5403018 -3.5395677 -2.9735159 -2.9733673 -2.1785215 -2.1784467 -2.1781679 -2.1781362 -2.1772868 -2.1772631 -2.1771266 -2.1770992 -2.1759900 -2.1759786 -0.4262243 -0.3792960 0.0508849 0.0765084 0.0943639 0.1414229 0.1612392 0.2071002 0.2129411 0.2454984 0.2619541 0.2779844 0.3106364 0.3186288 0.3899714 0.4168075 0.4182596 0.4471508 0.7046367 0.7321444 0.7779838 0.8706344 0.9042336 0.9798263 1.0252938 1.0675779 1.0680626 1.1227035 1.1533106 1.1992412 1.3325989 1.3429257 1.4000353 1.4295637 1.5246149 1.5566461 1.5995821 1.6669376 1.7103692 1.7399715 1.7860617 1.8003934 1.8822887 1.9761170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.620 132.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 102.197 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 4.5 K= 0.28000 0.28000 0.20000 564 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510374 -3.5477630 -3.5452245 -3.5420133 -3.5403019 -3.5395687 -2.9735155 -2.9733676 -2.1785194 -2.1784478 -2.1781682 -2.1781368 -2.1772818 -2.1772679 -2.1771284 -2.1770956 -2.1760086 -2.1759690 -0.4249280 -0.3809972 0.0502180 0.0794012 0.0935470 0.1435066 0.1575073 0.2072402 0.2134675 0.2453146 0.2625826 0.2790645 0.3106374 0.3186313 0.3816058 0.4137588 0.4219545 0.4584023 0.7128784 0.7249115 0.7740218 0.8410871 0.9271376 0.9759011 1.0258981 1.0558244 1.0964136 1.1241889 1.1580093 1.1630846 1.3497229 1.3572598 1.3889332 1.4169997 1.5157423 1.5934752 1.6000059 1.6885227 1.7064570 1.7544613 1.7776034 1.8372287 1.8745380 1.9770376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 245.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 628.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.680 77.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 4.3 K= 0.28000 0.28000 0.26667 565 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510388 -3.5477629 -3.5452244 -3.5420115 -3.5403018 -3.5395691 -2.9735150 -2.9733681 -2.1785218 -2.1784577 -2.1781566 -2.1781332 -2.1772761 -2.1772651 -2.1771293 -2.1771067 -2.1760119 -2.1759679 -0.4233092 -0.3830791 0.0494632 0.0831056 0.0926944 0.1458442 0.1528280 0.2074196 0.2137146 0.2455514 0.2633203 0.2800543 0.3106417 0.3186369 0.3739440 0.4123821 0.4245642 0.4706074 0.6873497 0.7514863 0.7776676 0.8169444 0.9387902 0.9743643 1.0299815 1.0311628 1.1034991 1.1250774 1.1397795 1.1962389 1.3290664 1.3495462 1.4035905 1.4179893 1.5236363 1.5981918 1.6385750 1.6981201 1.7097001 1.7184234 1.8218800 1.8622918 1.8841535 1.9755240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 693.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 173.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.0 K= 0.28000 0.28000 0.33333 566 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510386 -3.5477632 -3.5452242 -3.5420110 -3.5403026 -3.5395695 -2.9735146 -2.9733684 -2.1785247 -2.1784444 -2.1781529 -2.1781347 -2.1772827 -2.1772807 -2.1771346 -2.1770951 -2.1760066 -2.1759786 -0.4215938 -0.3852359 0.0487526 0.0871820 0.0919516 0.1478078 0.1480438 0.2076372 0.2135631 0.2462081 0.2640367 0.2807459 0.3106440 0.3186552 0.3676347 0.4122826 0.4263153 0.4830734 0.6619218 0.7830485 0.7831016 0.8001765 0.9313535 0.9822486 0.9949949 1.0379200 1.1094685 1.1224826 1.1324600 1.2468494 1.2868922 1.3468984 1.3911678 1.4503759 1.5376717 1.5916109 1.6754890 1.6876215 1.6902051 1.7541738 1.8427881 1.8666900 1.8976570 1.9663484 1.9945085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 370.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 87.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 3.9 K= 0.28000 0.28000 0.40000 567 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510386 -3.5477626 -3.5452241 -3.5420110 -3.5403021 -3.5395700 -2.9735143 -2.9733687 -2.1785181 -2.1784461 -2.1781535 -2.1781317 -2.1772731 -2.1772565 -2.1771640 -2.1771014 -2.1760075 -2.1759885 -0.4201021 -0.3870708 0.0482048 0.0909088 0.0914141 0.1433342 0.1497507 0.2078596 0.2131667 0.2470093 0.2646021 0.2811185 0.3106454 0.3186620 0.3631740 0.4128213 0.4273741 0.4943317 0.6408146 0.7813163 0.7971074 0.8179128 0.9190065 0.9542529 0.9888475 1.0448369 1.1191924 1.1268596 1.1324824 1.2426184 1.2976847 1.3444633 1.3814611 1.4696594 1.5437890 1.5811873 1.6680220 1.6834075 1.7371398 1.7928289 1.8186819 1.8738920 1.8885612 1.9438877 1.9640094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 545.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 221.642 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.0, HORB = 0.0, DIAG = 1.7 K= 0.28000 0.28000 0.46667 568 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510395 -3.5477622 -3.5452244 -3.5420106 -3.5403020 -3.5395698 -2.9735141 -2.9733689 -2.1785048 -2.1784452 -2.1781568 -2.1781271 -2.1772639 -2.1772428 -2.1771649 -2.1771105 -2.1760030 -2.1759709 -0.4192127 -0.3881478 0.0479066 0.0911332 0.0932465 0.1405869 0.1506808 0.2080126 0.2128370 0.2475451 0.2649199 0.2812549 0.3106550 0.3186705 0.3608683 0.4133121 0.4278787 0.5015570 0.6283158 0.7765279 0.8007239 0.8510533 0.9107685 0.9175302 0.9917559 1.0477455 1.1178512 1.1330211 1.1538652 1.2037477 1.3342199 1.3432294 1.3760466 1.4677742 1.5448038 1.5755453 1.6661537 1.6932256 1.7797929 1.7954368 1.8287997 1.8537982 1.8609577 1.9149183 1.9756442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 302.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 88.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 4.0 K= 0.28000 0.32000 0.00000 569 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510629 -3.5483081 -3.5446992 -3.5420013 -3.5402427 -3.5396255 -2.9735000 -2.9733746 -2.1785126 -2.1784475 -2.1781616 -2.1781601 -2.1772945 -2.1772789 -2.1771100 -2.1770985 -2.1759795 -2.1759767 -0.4188051 -0.3760597 0.0457469 0.0617479 0.1058312 0.1461939 0.1669175 0.2045188 0.2159701 0.2388591 0.2557356 0.2734973 0.3076300 0.3192375 0.3920797 0.4075414 0.4154250 0.4247420 0.6821887 0.7286345 0.7822590 0.8414015 0.9557779 0.9761936 1.0286404 1.0471119 1.1063292 1.1427156 1.1740972 1.2541219 1.2969594 1.3238200 1.4233460 1.4652819 1.5311283 1.5628075 1.5945603 1.6632350 1.6867266 1.7178955 1.7463773 1.8528390 1.9140215 1.9402092 1.9694784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1018.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 610.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 82.887 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.0, HORB = 0.0, DIAG = 3.9 K= 0.28000 0.32000 0.06667 570 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510625 -3.5483078 -3.5446992 -3.5420011 -3.5402432 -3.5396239 -2.9735000 -2.9733746 -2.1785089 -2.1784443 -2.1781665 -2.1781547 -2.1772903 -2.1772821 -2.1771262 -2.1770972 -2.1759904 -2.1759695 -0.4185495 -0.3763828 0.0456254 0.0623130 0.1054080 0.1467316 0.1659872 0.2046670 0.2160929 0.2387485 0.2559255 0.2736708 0.3076312 0.3192324 0.3884236 0.4084584 0.4156221 0.4283197 0.6859442 0.7274036 0.7739072 0.8530220 0.9230969 0.9999889 1.0369786 1.0460096 1.1041318 1.1402960 1.1715697 1.2403252 1.3021320 1.3398874 1.4163581 1.4611398 1.5332950 1.5546591 1.5987818 1.6813830 1.6932421 1.7244636 1.7476981 1.8525717 1.8871385 1.9451207 1.9851681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 696.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.350 66.207 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 4.7 K= 0.28000 0.32000 0.13333 571 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510638 -3.5483081 -3.5446992 -3.5420009 -3.5402417 -3.5396246 -2.9734997 -2.9733748 -2.1785066 -2.1784533 -2.1781731 -2.1781578 -2.1773002 -2.1772864 -2.1771328 -2.1771028 -2.1759890 -2.1759777 -0.4178061 -0.3773172 0.0452781 0.0639463 0.1043056 0.1481637 0.1633215 0.2050439 0.2164064 0.2385300 0.2564303 0.2741186 0.3076309 0.3192098 0.3811250 0.4078599 0.4186513 0.4363731 0.6963912 0.7204449 0.7634095 0.8759751 0.8852656 1.0032647 1.0385679 1.0714618 1.0969635 1.1373247 1.1697353 1.2100366 1.3299773 1.3582447 1.3934698 1.4510894 1.5292904 1.5675191 1.6031869 1.7050447 1.7144432 1.7437468 1.7615711 1.8315749 1.8653466 1.9466418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 262.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.590 62.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 5.5 K= 0.28000 0.32000 0.20000 572 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510637 -3.5483076 -3.5446989 -3.5420015 -3.5402417 -3.5396252 -2.9734994 -2.9733751 -2.1785055 -2.1784429 -2.1781776 -2.1781413 -2.1772948 -2.1772755 -2.1771274 -2.1771044 -2.1759922 -2.1759741 -0.4166456 -0.3787575 0.0447788 0.0664722 0.1029087 0.1499967 0.1593476 0.2055077 0.2167676 0.2384534 0.2571760 0.2746222 0.3076323 0.3191697 0.3733386 0.4069944 0.4224016 0.4469188 0.6983239 0.7177156 0.7637623 0.8504675 0.9021907 0.9922511 1.0348092 1.0769899 1.0955199 1.1501661 1.1767483 1.1849006 1.3477168 1.3675288 1.3763405 1.4383730 1.5326411 1.5964165 1.6105148 1.7182255 1.7299101 1.7636592 1.7940023 1.8050437 1.8667776 1.9453554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 335.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 85.541 Mflops Seclr4(Backtransform (CPU)) : 0.070 80.730 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 4.1 K= 0.28000 0.32000 0.26667 573 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510637 -3.5483076 -3.5446992 -3.5420012 -3.5402412 -3.5396260 -2.9734990 -2.9733755 -2.1785058 -2.1784437 -2.1781766 -2.1781419 -2.1772858 -2.1772834 -2.1771342 -2.1770974 -2.1760033 -2.1759691 -0.4151970 -0.3805268 0.0442150 0.0695743 0.1016401 0.1508681 0.1555183 0.2059197 0.2169917 0.2387258 0.2580343 0.2750026 0.3076295 0.3191357 0.3662577 0.4069144 0.4254855 0.4591562 0.6763721 0.7373893 0.7733081 0.8231074 0.9200736 0.9817102 1.0251913 1.0577057 1.0958909 1.1613453 1.1707772 1.2136588 1.3077852 1.3674256 1.4133577 1.4265965 1.5459933 1.6035489 1.6467947 1.7121468 1.7285248 1.7606978 1.8168048 1.8534474 1.8670340 1.9410686 1.9966827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.5 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 904.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 123.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.770 33.004 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.2, HORB = 0.0, DIAG = 10.6 K= 0.28000 0.32000 0.33333 574 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510642 -3.5483075 -3.5446990 -3.5420013 -3.5402425 -3.5396263 -2.9734987 -2.9733758 -2.1785097 -2.1784397 -2.1781763 -2.1781440 -2.1772880 -2.1772821 -2.1771353 -2.1771091 -2.1760079 -2.1759809 -0.4136624 -0.3823677 0.0436823 0.0727673 0.1008239 0.1474323 0.1555404 0.2062126 0.2169871 0.2393560 0.2588594 0.2751613 0.3076283 0.3190892 0.3605239 0.4074748 0.4277292 0.4721895 0.6529322 0.7573463 0.7903949 0.8038756 0.9186612 0.9858439 0.9942506 1.0552987 1.0961063 1.1631216 1.1658450 1.2572453 1.2715600 1.3646726 1.4124854 1.4529752 1.5633642 1.6012687 1.6795946 1.6978853 1.7084916 1.7959018 1.8426033 1.8624217 1.8826772 1.9360803 1.9782167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 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 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.050 105.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 152.381 Mflops Seclr4(Backtransform (CPU)) : 0.080 72.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 4.1 K= 0.28000 0.32000 0.40000 575 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510642 -3.5483075 -3.5446978 -3.5420011 -3.5402420 -3.5396263 -2.9734984 -2.9733760 -2.1785051 -2.1784406 -2.1781783 -2.1781271 -2.1772756 -2.1772617 -2.1771685 -2.1771027 -2.1760063 -2.1759865 -0.4123276 -0.3839410 0.0432692 0.0754198 0.1005802 0.1430560 0.1567325 0.2063816 0.2168387 0.2400915 0.2595098 0.2751548 0.3076269 0.3190716 0.3565263 0.4082366 0.4291790 0.4842844 0.6328821 0.7711390 0.7886862 0.8201129 0.9052479 0.9557856 0.9971252 1.0612116 1.1038951 1.1612712 1.1649760 1.2210848 1.3180515 1.3615385 1.4039446 1.4765619 1.5725926 1.5948580 1.6743953 1.6908270 1.7424055 1.8191515 1.8371636 1.8673328 1.8849811 1.9369702 1.9681084 1.9969671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 441.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.840 115.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.710 59.932 Mflops Seclr4(Backtransform (CPU)) : 0.120 46.622 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.3, HORB = 0.0, DIAG = 6.8 K= 0.28000 0.32000 0.46667 576 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510641 -3.5483070 -3.5446971 -3.5420010 -3.5402415 -3.5396253 -2.9734982 -2.9733762 -2.1785002 -2.1784347 -2.1781728 -2.1781227 -2.1772782 -2.1772292 -2.1771603 -2.1771093 -2.1759938 -2.1759787 -0.4115312 -0.3848674 0.0430452 0.0769201 0.1006715 0.1403306 0.1574583 0.2064573 0.2167051 0.2405832 0.2598687 0.2751001 0.3076284 0.3190577 0.3544796 0.4087546 0.4298981 0.4921679 0.6207331 0.7753293 0.7861456 0.8487768 0.8915041 0.9251746 1.0035373 1.0649923 1.1223322 1.1556852 1.1613935 1.1944142 1.3559497 1.3596270 1.3990749 1.4784959 1.5702474 1.5934899 1.6825288 1.6901399 1.7615854 1.8077083 1.8529543 1.8658069 1.8859151 1.9315779 1.9466501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 664.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 108.275 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 3.1 K= 0.28000 0.36000 0.00000 577 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510165 -3.5488245 -3.5442021 -3.5420604 -3.5401779 -3.5396877 -2.9734833 -2.9733837 -2.1784988 -2.1784532 -2.1781804 -2.1781794 -2.1773138 -2.1772912 -2.1771177 -2.1770983 -2.1759867 -2.1759779 -0.4101121 -0.3752908 0.0394145 0.0500027 0.1180804 0.1529464 0.1693041 0.2010895 0.2199908 0.2320639 0.2528904 0.2696921 0.3050250 0.3196124 0.3818009 0.3973216 0.4115741 0.4211010 0.6824214 0.7189027 0.7659187 0.8153530 0.9788911 0.9921914 1.0392023 1.0561086 1.1182006 1.1518878 1.1947044 1.2378290 1.3250047 1.3436766 1.4254474 1.4894648 1.5244142 1.5738223 1.5964621 1.6337493 1.7296412 1.7326043 1.7601352 1.7997700 1.9117295 1.9429056 1.9933308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 277.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 81.888 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 4.4 K= 0.28000 0.36000 0.06667 578 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510157 -3.5488250 -3.5442020 -3.5420602 -3.5401787 -3.5396860 -2.9734833 -2.9733837 -2.1784963 -2.1784485 -2.1781803 -2.1781795 -2.1773066 -2.1772976 -2.1771173 -2.1771131 -2.1759956 -2.1759780 -0.4098943 -0.3755460 0.0393324 0.0504779 0.1174625 0.1533652 0.1683933 0.2013610 0.2200700 0.2320033 0.2530688 0.2697370 0.3050256 0.3195722 0.3791230 0.3972001 0.4141476 0.4230037 0.6845504 0.7180018 0.7589670 0.8271577 0.9407667 1.0217318 1.0467435 1.0500451 1.1148979 1.1522338 1.1964336 1.2347026 1.3197087 1.3579905 1.4126289 1.4840394 1.5322770 1.5673314 1.6007770 1.6577280 1.7321929 1.7387695 1.7587797 1.8020819 1.8928646 1.9452163 1.9965361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 407.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.630 51.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 6.2 K= 0.28000 0.36000 0.13333 579 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510154 -3.5488249 -3.5442019 -3.5420597 -3.5401770 -3.5396860 -2.9734831 -2.9733838 -2.1784934 -2.1784484 -2.1781787 -2.1781628 -2.1772965 -2.1772905 -2.1771204 -2.1771047 -2.1759876 -2.1759738 -0.4092611 -0.3762835 0.0391108 0.0518359 0.1158648 0.1542325 0.1660033 0.2020595 0.2202874 0.2318944 0.2535520 0.2698474 0.3050268 0.3194533 0.3732198 0.3970336 0.4192884 0.4288792 0.6896104 0.7118524 0.7539543 0.8508893 0.8995746 1.0171576 1.0402265 1.0755458 1.1179120 1.1471069 1.2001919 1.2249147 1.3326049 1.3727093 1.3806921 1.4729682 1.5440899 1.5759017 1.6097003 1.7036346 1.7408505 1.7547791 1.7580399 1.8078657 1.8546817 1.9428028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1136.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 450.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.36000 0.20000 580 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510159 -3.5488244 -3.5442016 -3.5420595 -3.5401769 -3.5396864 -2.9734828 -2.9733841 -2.1784908 -2.1784473 -2.1781841 -2.1781561 -2.1773041 -2.1772925 -2.1771382 -2.1771046 -2.1759833 -2.1759686 -0.4082737 -0.3774247 0.0388066 0.0538972 0.1138427 0.1542168 0.1634496 0.2029440 0.2205599 0.2318735 0.2542736 0.2698901 0.3050230 0.3192862 0.3666939 0.3971584 0.4241368 0.4384373 0.6860333 0.7087566 0.7615788 0.8633603 0.8767600 0.9939805 1.0356765 1.0841817 1.1107106 1.1681372 1.2048907 1.2161901 1.3343750 1.3690814 1.3804997 1.4591816 1.5558953 1.6008220 1.6250789 1.7303129 1.7558110 1.7756501 1.7784899 1.8132092 1.8197036 1.9333587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.630 344.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 144.001 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.7 K= 0.28000 0.36000 0.26667 581 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510159 -3.5488243 -3.5442017 -3.5420591 -3.5401771 -3.5396878 -2.9734825 -2.9733843 -2.1784903 -2.1784447 -2.1781854 -2.1781553 -2.1773086 -2.1772937 -2.1771442 -2.1771004 -2.1760017 -2.1759721 -0.4070426 -0.3788324 0.0384809 0.0563803 0.1119612 0.1514610 0.1627904 0.2037728 0.2207690 0.2320996 0.2550960 0.2697968 0.3050156 0.3191096 0.3607800 0.3976547 0.4281390 0.4504103 0.6677084 0.7193631 0.7777327 0.8340891 0.8973224 0.9738901 1.0257732 1.0791069 1.0917468 1.1943508 1.2114134 1.2274264 1.2955105 1.3801940 1.4091397 1.4454840 1.5727468 1.6146613 1.6568478 1.7256473 1.7411023 1.7959130 1.8169724 1.8227555 1.8339693 1.9178333 1.9696575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.450 87.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.680 37.313 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.361 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 10.2 K= 0.28000 0.36000 0.33333 582 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510153 -3.5488241 -3.5442004 -3.5420594 -3.5401776 -3.5396875 -2.9734822 -2.9733846 -2.1784920 -2.1784363 -2.1781757 -2.1781333 -2.1772904 -2.1772784 -2.1771381 -2.1771100 -2.1760007 -2.1759759 -0.4057393 -0.3803043 0.0381856 0.0588988 0.1106154 0.1469198 0.1635575 0.2044096 0.2208356 0.2325964 0.2558935 0.2695703 0.3050038 0.3189507 0.3560542 0.3983670 0.4312145 0.4633858 0.6476476 0.7329628 0.7943426 0.8177759 0.8991152 0.9730646 1.0016362 1.0713456 1.0866535 1.1902901 1.2089865 1.2475284 1.2925005 1.3780958 1.4305676 1.4516574 1.5929597 1.6191532 1.6786648 1.7079325 1.7294029 1.8121856 1.8292573 1.8565060 1.8643030 1.9011992 1.9453003 1.9982949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 362.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 167.723 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 2.3 K= 0.28000 0.36000 0.40000 583 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510161 -3.5488237 -3.5442002 -3.5420592 -3.5401771 -3.5396874 -2.9734820 -2.9733848 -2.1784944 -2.1784312 -2.1781782 -2.1781324 -2.1772819 -2.1772688 -2.1771329 -2.1771069 -2.1760001 -2.1759743 -0.4046062 -0.3815688 0.0379612 0.0609783 0.1099394 0.1426432 0.1644482 0.2048065 0.2207931 0.2331712 0.2565138 0.2693025 0.3049970 0.3188545 0.3527873 0.3990379 0.4332785 0.4753145 0.6303936 0.7457627 0.7897079 0.8342193 0.8855136 0.9652654 0.9916187 1.0726464 1.0869503 1.1686383 1.2084796 1.2349104 1.3393463 1.3756099 1.4220829 1.4795294 1.6068215 1.6175432 1.6678186 1.7064742 1.7446128 1.8058808 1.8373038 1.8539705 1.8872161 1.9134198 1.9619000 1.9819947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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)) : 0.150 475.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 436.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.910 28.772 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.5, HORB = 0.0, DIAG = 10.6 K= 0.28000 0.36000 0.46667 584 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510162 -3.5488234 -3.5442002 -3.5420589 -3.5401768 -3.5396875 -2.9734819 -2.9733849 -2.1784865 -2.1784305 -2.1781821 -2.1781307 -2.1772913 -2.1772523 -2.1771640 -2.1771056 -2.1759937 -2.1759790 -0.4039305 -0.3823163 0.0378402 0.0621628 0.1097549 0.1400522 0.1649740 0.2049907 0.2207367 0.2335566 0.2568525 0.2691190 0.3049932 0.3188035 0.3511185 0.3994403 0.4343137 0.4829268 0.6199514 0.7539640 0.7835250 0.8584468 0.8726158 0.9380648 1.0029505 1.0754328 1.0948854 1.1425645 1.2085609 1.2305256 1.3731657 1.3786977 1.4160253 1.4866602 1.6041215 1.6162124 1.6836500 1.7010502 1.7426692 1.7994645 1.8357658 1.8447459 1.9119648 1.9399062 1.9630972 1.9754517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 2.6 Wall Time for VxV (hns) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 480.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 119.502 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 2.9 K= 0.28000 0.40000 0.00000 585 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5508960 -3.5493038 -3.5437394 -3.5421867 -3.5401090 -3.5397535 -2.9734666 -2.9733942 -2.1784774 -2.1784550 -2.1781840 -2.1781583 -2.1773162 -2.1772881 -2.1770990 -2.1770949 -2.1759898 -2.1759697 -0.4016509 -0.3758328 0.0337097 0.0400985 0.1309001 0.1584365 0.1716627 0.1961246 0.2234798 0.2270586 0.2522556 0.2657401 0.3036820 0.3192104 0.3737375 0.3837234 0.4117873 0.4183767 0.6871542 0.7122821 0.7530623 0.7910082 1.0018158 1.0079955 1.0480782 1.0613595 1.1083980 1.1446404 1.2279074 1.2314868 1.3590164 1.3738739 1.4191642 1.5122997 1.5249348 1.5820707 1.5961910 1.6108226 1.7055987 1.7613054 1.7697520 1.7799708 1.8896371 1.9878149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 576.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.900 74.959 Mflops Seclr4(Backtransform (CPU)) : 0.200 28.180 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 4.5 K= 0.28000 0.40000 0.06667 586 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508960 -3.5493042 -3.5437400 -3.5421869 -3.5401098 -3.5397531 -2.9734665 -2.9733943 -2.1784795 -2.1784564 -2.1781864 -2.1781702 -2.1773149 -2.1772978 -2.1771171 -2.1771012 -2.1759856 -2.1759831 -0.4014802 -0.3760135 0.0336694 0.0404813 0.1300393 0.1584568 0.1710489 0.1965988 0.2235148 0.2270391 0.2523801 0.2656984 0.3036881 0.3191101 0.3717149 0.3840727 0.4141586 0.4199752 0.6865425 0.7114098 0.7487200 0.8029465 0.9594914 1.0404224 1.0451731 1.0577083 1.1083861 1.1579030 1.2185808 1.2365682 1.3509231 1.3841048 1.4036003 1.5057000 1.5397732 1.5758238 1.6008857 1.6359585 1.7064216 1.7572545 1.7731856 1.7860735 1.8834136 1.9731060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 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)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 261.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 89.401 Mflops Seclr4(Backtransform (CPU)) : 0.040 140.898 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 4.2 K= 0.28000 0.40000 0.13333 587 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508956 -3.5493043 -3.5437404 -3.5421869 -3.5401086 -3.5397523 -2.9734664 -2.9733944 -2.1784811 -2.1784580 -2.1781913 -2.1781717 -2.1773152 -2.1773015 -2.1771242 -2.1771160 -2.1759918 -2.1759636 -0.4009837 -0.3765359 0.0335790 0.0415662 0.1278227 0.1577717 0.1699641 0.1978028 0.2236276 0.2270003 0.2527438 0.2655781 0.3037022 0.3188526 0.3672005 0.3846911 0.4197848 0.4248910 0.6851348 0.7040491 0.7518996 0.8263790 0.9168520 1.0136964 1.0445507 1.0778502 1.1301032 1.1633669 1.2155499 1.2392236 1.3496507 1.3699211 1.3940951 1.4955740 1.5610139 1.5850800 1.6139445 1.6810214 1.7107017 1.7525342 1.7781283 1.8007184 1.8660057 1.9461947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 96.162 Mflops Seclr4(Backtransform (CPU)) : 0.600 9.419 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.9 K= 0.28000 0.40000 0.20000 588 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508946 -3.5493042 -3.5437396 -3.5421860 -3.5401084 -3.5397521 -2.9734662 -2.9733945 -2.1784829 -2.1784438 -2.1781843 -2.1781548 -2.1773003 -2.1772832 -2.1771333 -2.1771018 -2.1759841 -2.1759614 -0.4002113 -0.3773470 0.0334853 0.0431894 0.1250010 0.1551153 0.1697759 0.1993069 0.2238083 0.2269891 0.2532846 0.2653322 0.3037211 0.3185201 0.3621861 0.3853519 0.4257865 0.4335043 0.6781005 0.6980785 0.7666543 0.8520158 0.8793791 0.9804256 1.0422510 1.0820611 1.1324035 1.1835173 1.2211455 1.2412082 1.3312348 1.3697560 1.3984602 1.4822537 1.5777226 1.6104170 1.6362349 1.7050315 1.7390694 1.7542853 1.7834644 1.8093871 1.8536202 1.9202170 1.9926340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 357.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 130.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.28000 0.40000 0.26667 589 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508950 -3.5493037 -3.5437396 -3.5421858 -3.5401088 -3.5397537 -2.9734660 -2.9733947 -2.1784810 -2.1784404 -2.1781833 -2.1781584 -2.1773155 -2.1772940 -2.1771434 -2.1771089 -2.1760012 -2.1759773 -0.3992501 -0.3783529 0.0334137 0.0451195 0.1222757 0.1507415 0.1705377 0.2007481 0.2239768 0.2270851 0.2539038 0.2649618 0.3037308 0.3181828 0.3576634 0.3860373 0.4310297 0.4447561 0.6629746 0.7021123 0.7864838 0.8483305 0.8747269 0.9546622 1.0343752 1.0815875 1.1043820 1.2066778 1.2345776 1.2459633 1.3084522 1.3937712 1.4079616 1.4679292 1.5966379 1.6290385 1.6663568 1.7071387 1.7407025 1.7760195 1.8006481 1.8120218 1.8737651 1.8952026 1.9456945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 119.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 107.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 4.6 K= 0.28000 0.40000 0.33333 590 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508950 -3.5493036 -3.5437393 -3.5421859 -3.5401088 -3.5397534 -2.9734657 -2.9733949 -2.1784762 -2.1784407 -2.1781845 -2.1781617 -2.1773058 -2.1772886 -2.1771434 -2.1771126 -2.1759986 -2.1759689 -0.3982346 -0.3794106 0.0333708 0.0470552 0.1201318 0.1459121 0.1715420 0.2019133 0.2240590 0.2273466 0.2545098 0.2645363 0.3037330 0.3179105 0.3540694 0.3866899 0.4352643 0.4568449 0.6470900 0.7105947 0.8005024 0.8349512 0.8787790 0.9512037 1.0149595 1.0785203 1.0866164 1.1807540 1.2473611 1.2655967 1.3190961 1.3968764 1.4440697 1.4545537 1.6185550 1.6384985 1.6825017 1.6980103 1.7367181 1.7710049 1.8257105 1.8405133 1.8696646 1.9081276 1.9190292 1.9958277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 303.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.250 68.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 5.0 K= 0.28000 0.40000 0.40000 591 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508951 -3.5493032 -3.5437392 -3.5421857 -3.5401094 -3.5397536 -2.9734656 -2.9733950 -2.1784746 -2.1784361 -2.1781854 -2.1781397 -2.1773138 -2.1772866 -2.1771470 -2.1771195 -2.1760020 -2.1759881 -0.3973536 -0.3803251 0.0333508 0.0486439 0.1187940 0.1417943 0.1723558 0.2027041 0.2240565 0.2276860 0.2549818 0.2641484 0.3037312 0.3177328 0.3515980 0.3872082 0.4382065 0.4675967 0.6338297 0.7201266 0.7941237 0.8480068 0.8699130 0.9650353 0.9896935 1.0727189 1.0832638 1.1495020 1.2496014 1.2686010 1.3617717 1.3979671 1.4427719 1.4776229 1.6345723 1.6417941 1.6625633 1.7043093 1.7469234 1.7643231 1.8202627 1.8279084 1.8846081 1.9359486 1.9497170 1.9746229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 720.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 198.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.28000 0.40000 0.46667 592 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508958 -3.5493025 -3.5437394 -3.5421851 -3.5401084 -3.5397538 -2.9734655 -2.9733951 -2.1784759 -2.1784354 -2.1781862 -2.1781390 -2.1773024 -2.1772820 -2.1771485 -2.1771066 -2.1759945 -2.1759830 -0.3968285 -0.3808682 0.0333438 0.0495452 0.1182154 0.1393907 0.1727986 0.2030946 0.2240329 0.2279210 0.2552421 0.2639223 0.3037301 0.3176605 0.3503407 0.3874966 0.4396979 0.4741909 0.6260176 0.7268627 0.7872446 0.8480971 0.8813331 0.9522613 0.9933415 1.0687598 1.0840879 1.1266612 1.2508549 1.2677801 1.3965460 1.4018702 1.4337682 1.4925366 1.6299638 1.6349077 1.6770149 1.7062805 1.7426830 1.7613433 1.7983464 1.8209003 1.9159887 1.9496966 1.9735577 1.9815235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 495.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 113.629 Mflops Seclr4(Backtransform (CPU)) : 0.020 276.333 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 3.1 K= 0.28000 0.44000 0.00000 593 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507045 -3.5497383 -3.5433208 -3.5423791 -3.5400381 -3.5398227 -2.9734501 -2.9734063 -2.1784644 -2.1784541 -2.1781857 -2.1781610 -2.1773203 -2.1772980 -2.1771066 -2.1771038 -2.1760035 -2.1759669 -0.3938373 -0.3779333 0.0295552 0.0328605 0.1432909 0.1613429 0.1741695 0.1894844 0.2248533 0.2255080 0.2532549 0.2619457 0.3045941 0.3171567 0.3680997 0.3726871 0.4124897 0.4162761 0.6945574 0.7083448 0.7449810 0.7696278 1.0231877 1.0235608 1.0562739 1.0625327 1.0945218 1.1254976 1.2363560 1.2487772 1.3870693 1.4102392 1.4221305 1.5306550 1.5333991 1.5869790 1.5922321 1.5996321 1.6362628 1.7250743 1.7930654 1.8149193 1.9159319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 571.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.010 48.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 6.4 K= 0.28000 0.44000 0.06667 594 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507044 -3.5497382 -3.5433204 -3.5423790 -3.5400387 -3.5398224 -2.9734501 -2.9734063 -2.1784667 -2.1784538 -2.1781850 -2.1781529 -2.1773133 -2.1772998 -2.1771205 -2.1771034 -2.1759845 -2.1759781 -0.3937230 -0.3780356 0.0295731 0.0331491 0.1421182 0.1606220 0.1742206 0.1902690 0.2247880 0.2255691 0.2533164 0.2618636 0.3046067 0.3170373 0.3666658 0.3730581 0.4146471 0.4179658 0.6904596 0.7061220 0.7455797 0.7814178 0.9789829 1.0342976 1.0546359 1.0661930 1.1052241 1.1482319 1.2263568 1.2493372 1.3803944 1.3969860 1.4242313 1.5291066 1.5506858 1.5828354 1.5964041 1.6186915 1.6396723 1.7228682 1.7936330 1.8186600 1.9131428 1.9969715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.3 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 180.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 102.711 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 4.0 K= 0.28000 0.44000 0.13333 595 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507037 -3.5497386 -3.5433204 -3.5423793 -3.5400371 -3.5398212 -2.9734500 -2.9734064 -2.1784724 -2.1784551 -2.1781837 -2.1781615 -2.1773004 -2.1772929 -2.1771164 -2.1771109 -2.1759743 -2.1759637 -0.3933913 -0.3783326 0.0296478 0.0339609 0.1391526 0.1580693 0.1748804 0.1921380 0.2246711 0.2256711 0.2534873 0.2616405 0.3046369 0.3167338 0.3635722 0.3735908 0.4202728 0.4228649 0.6836089 0.6962916 0.7573750 0.8040947 0.9358112 0.9970526 1.0540944 1.0762929 1.1437982 1.1766073 1.2126103 1.2442128 1.3682002 1.3722566 1.4284472 1.5262552 1.5755871 1.5945868 1.6098816 1.6363570 1.6679942 1.7183134 1.7953892 1.8255031 1.9066666 1.9639397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 342.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 112.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.9, HORB = 0.0, DIAG = 3.3 K= 0.28000 0.44000 0.20000 596 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507034 -3.5497387 -3.5433204 -3.5423793 -3.5400375 -3.5398213 -2.9734499 -2.9734064 -2.1784692 -2.1784542 -2.1781880 -2.1781605 -2.1773044 -2.1772866 -2.1771321 -2.1771150 -2.1759866 -2.1759644 -0.3928772 -0.3787961 0.0297997 0.0351636 0.1354068 0.1538261 0.1762585 0.1943277 0.2246077 0.2257343 0.2537447 0.2612804 0.3046761 0.3163373 0.3601406 0.3740257 0.4271516 0.4309158 0.6746834 0.6880381 0.7769884 0.8293053 0.8974505 0.9602388 1.0517605 1.0772055 1.1544669 1.1982602 1.2182954 1.2432811 1.3444221 1.3731502 1.4323778 1.5168520 1.5917965 1.6182873 1.6358269 1.6449744 1.7120451 1.7241166 1.7967880 1.8242184 1.9054488 1.9314048 1.9777589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 4.1 Wall Time for VxV (hns) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 820.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 307.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 88.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.2, HORB = 0.0, DIAG = 4.1 K= 0.28000 0.44000 0.26667 597 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507032 -3.5497386 -3.5433212 -3.5423794 -3.5400383 -3.5398220 -2.9734498 -2.9734066 -2.1784704 -2.1784598 -2.1781920 -2.1781770 -2.1773078 -2.1772991 -2.1771397 -2.1771245 -2.1759951 -2.1759831 -0.3922403 -0.3793753 0.0300167 0.0365838 0.1317156 0.1488194 0.1778074 0.1963702 0.2246285 0.2257456 0.2540472 0.2608408 0.3047068 0.3159564 0.3570424 0.3744031 0.4337447 0.4411848 0.6627138 0.6871452 0.7985188 0.8499838 0.8687919 0.9320342 1.0453957 1.0751169 1.1247774 1.1918014 1.2473600 1.2628982 1.3349030 1.3884611 1.4384404 1.5045225 1.6065450 1.6391594 1.6513076 1.6582159 1.7273265 1.7718700 1.7905887 1.8205220 1.8981130 1.9172600 1.9370404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1230.251 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 425.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.340 40.226 Mflops Seclr4(Backtransform (CPU)) : 0.220 26.620 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 8.1 K= 0.28000 0.44000 0.33333 598 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507036 -3.5497381 -3.5433212 -3.5423791 -3.5400379 -3.5398228 -2.9734496 -2.9734067 -2.1784702 -2.1784503 -2.1781969 -2.1781713 -2.1773150 -2.1773014 -2.1771443 -2.1771152 -2.1759982 -2.1759863 -0.3915706 -0.3799897 0.0302565 0.0380000 0.1286488 0.1439797 0.1791378 0.1980283 0.2247224 0.2257227 0.2543562 0.2603989 0.3047240 0.3156656 0.3545855 0.3747288 0.4393867 0.4518277 0.6514954 0.6907286 0.8098638 0.8482689 0.8655296 0.9271454 1.0298425 1.0692982 1.1022834 1.1595788 1.2713454 1.2818390 1.3489902 1.4122722 1.4506921 1.4923803 1.6204023 1.6459179 1.6598277 1.6709484 1.7288842 1.7855236 1.8019963 1.8439054 1.8626194 1.9050259 1.9483041 1.9768534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1059.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 427.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 109.899 Mflops Seclr4(Backtransform (CPU)) : 0.040 146.894 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.7, HORB = 0.0, DIAG = 3.3 K= 0.28000 0.44000 0.40000 599 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507035 -3.5497380 -3.5433208 -3.5423792 -3.5400383 -3.5398227 -2.9734495 -2.9734067 -2.1784701 -2.1784457 -2.1781971 -2.1781739 -2.1773210 -2.1773129 -2.1771406 -2.1771211 -2.1759957 -2.1759902 -0.3909920 -0.3805251 0.0304623 0.0391559 0.1265429 0.1401193 0.1800745 0.1991801 0.2248405 0.2256878 0.2546062 0.2600398 0.3047316 0.3154742 0.3529018 0.3749719 0.4434641 0.4608388 0.6428938 0.6962327 0.8017541 0.8407513 0.8792205 0.9457837 1.0044415 1.0580936 1.0934044 1.1311301 1.2769606 1.2889618 1.3869079 1.4296476 1.4637617 1.4899809 1.6275193 1.6381117 1.6644461 1.6790428 1.7250775 1.7842458 1.7981646 1.8255463 1.8839655 1.9219532 1.9525942 1.9769875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 206.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 186.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.7 K= 0.28000 0.44000 0.46667 600 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507032 -3.5497369 -3.5433208 -3.5423791 -3.5400374 -3.5398230 -2.9734494 -2.9734068 -2.1784630 -2.1784421 -2.1781927 -2.1781609 -2.1773115 -2.1772976 -2.1771295 -2.1771065 -2.1759918 -2.1759876 -0.3906479 -0.3808450 0.0305812 0.0398101 0.1255084 0.1379504 0.1805531 0.1997657 0.2249280 0.2256642 0.2547484 0.2598392 0.3047374 0.3153959 0.3520448 0.3751055 0.4455847 0.4661158 0.6381421 0.7005123 0.7940538 0.8311373 0.9015293 0.9592553 0.9864641 1.0441704 1.0916284 1.1150783 1.2794600 1.2887880 1.4221847 1.4398495 1.4556306 1.5033399 1.6188030 1.6390903 1.6592950 1.6796521 1.7416777 1.7713956 1.7890812 1.8016223 1.9170680 1.9293967 1.9571461 1.9969696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 594.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 137.744 Mflops Seclr4(Backtransform (CPU)) : 0.010 545.346 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.28000 0.48000 0.00000 601 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5504442 -3.5501205 -3.5429496 -3.5426352 -3.5399653 -3.5398934 -2.9734344 -2.9734197 -2.1784636 -2.1784593 -2.1781679 -2.1781650 -2.1773014 -2.1772899 -2.1771036 -2.1770947 -2.1759793 -2.1759728 -0.3870745 -0.3816997 0.0277070 0.0287149 0.1538017 0.1601974 0.1773989 0.1825262 0.2249630 0.2257312 0.2554549 0.2584635 0.3081129 0.3130403 0.3653462 0.3664818 0.4134401 0.4146703 0.7016210 0.7057122 0.7442104 0.7530184 1.0367398 1.0379600 1.0608434 1.0609494 1.0894066 1.1036817 1.2456923 1.2524647 1.4021558 1.4076014 1.4816342 1.5378441 1.5416718 1.5505822 1.5904904 1.5945285 1.6255182 1.6715281 1.8186569 1.8292411 1.9691852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 511.719 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.180 98.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 200.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 273.586 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.28000 0.48000 0.06667 602 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504443 -3.5501204 -3.5429501 -3.5426350 -3.5399658 -3.5398935 -2.9734344 -2.9734197 -2.1784680 -2.1784554 -2.1781772 -2.1781654 -2.1773093 -2.1772977 -2.1771003 -2.1770979 -2.1759825 -2.1759793 -0.3870253 -0.3817245 0.0278035 0.0289047 0.1523167 0.1587934 0.1781633 0.1835551 0.2249311 0.2257299 0.2554417 0.2583882 0.3081006 0.3129715 0.3645848 0.3664293 0.4154336 0.4165137 0.6953100 0.7007013 0.7509714 0.7636037 0.9987446 1.0178126 1.0638636 1.0686424 1.1135755 1.1305966 1.2378421 1.2481383 1.3933590 1.3957589 1.4823455 1.5471167 1.5508059 1.5593259 1.5928488 1.6002095 1.6309565 1.6709701 1.8189924 1.8307662 1.9665157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1432.812 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 234.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.142 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.48000 0.13333 603 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504440 -3.5501204 -3.5429507 -3.5426353 -3.5399648 -3.5398926 -2.9734344 -2.9734197 -2.1784644 -2.1784567 -2.1781827 -2.1781761 -2.1773058 -2.1772934 -2.1771132 -2.1771120 -2.1759729 -2.1759700 -0.3868852 -0.3817967 0.0280897 0.0294433 0.1486571 0.1551204 0.1800939 0.1858764 0.2248569 0.2257121 0.2554042 0.2581987 0.3080734 0.3127807 0.3629250 0.3660836 0.4208728 0.4216820 0.6851973 0.6896416 0.7687839 0.7846731 0.9560042 0.9768128 1.0633896 1.0711043 1.1596214 1.1740723 1.2187483 1.2337877 1.3741974 1.3781954 1.4843600 1.5503761 1.5643212 1.5867525 1.6059457 1.6120899 1.6550171 1.6735116 1.8195188 1.8330277 1.9578297 1.9826954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 843.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 214.957 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.28000 0.48000 0.20000 604 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504440 -3.5501210 -3.5429512 -3.5426354 -3.5399653 -3.5398927 -2.9734343 -2.9734198 -2.1784686 -2.1784612 -2.1781887 -2.1781860 -2.1773129 -2.1773010 -2.1771338 -2.1771196 -2.1759845 -2.1759737 -0.3866701 -0.3819126 0.0285421 0.0302511 0.1440863 0.1502768 0.1823984 0.1884543 0.2247667 0.2256749 0.2553519 0.2579157 0.3080365 0.3125387 0.3610390 0.3655744 0.4282987 0.4294246 0.6755394 0.6802087 0.7913143 0.8089152 0.9173691 0.9385853 1.0614008 1.0701165 1.1768156 1.1973061 1.2184078 1.2323568 1.3588269 1.3692879 1.4879483 1.5536751 1.5637434 1.6057920 1.6250658 1.6273142 1.6927049 1.7010396 1.8179228 1.8304178 1.9422734 1.9550318 1.9743281 1.9958286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 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) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 508.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 271.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.6 K= 0.28000 0.48000 0.26667 605 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504444 -3.5501210 -3.5429513 -3.5426355 -3.5399661 -3.5398938 -2.9734343 -2.9734198 -2.1784685 -2.1784625 -2.1781931 -2.1781865 -2.1773153 -2.1773121 -2.1771414 -2.1771396 -2.1759928 -2.1759913 -0.3864073 -0.3820613 0.0291000 0.0312110 0.1395188 0.1452145 0.1845165 0.1907727 0.2246930 0.2256221 0.2553139 0.2575989 0.3079971 0.3123065 0.3593232 0.3650879 0.4362134 0.4385739 0.6669035 0.6752112 0.8134696 0.8309903 0.8877092 0.9092729 1.0564398 1.0665383 1.1466862 1.1695635 1.2587244 1.2652340 1.3566791 1.3742485 1.4935225 1.5542766 1.5596399 1.6091178 1.6422003 1.6453053 1.7322750 1.7495150 1.8095285 1.8231685 1.9161674 1.9391109 1.9397152 1.9713933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 775.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 203.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.28000 0.48000 0.33333 606 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504437 -3.5501208 -3.5429512 -3.5426359 -3.5399665 -3.5398938 -2.9734342 -2.9734198 -2.1784633 -2.1784621 -2.1781946 -2.1781739 -2.1773221 -2.1773186 -2.1771481 -2.1771333 -2.1760077 -2.1759894 -0.3861350 -0.3822242 0.0296692 0.0321709 0.1355850 0.1406623 0.1861960 0.1926161 0.2246484 0.2255681 0.2553010 0.2573125 0.3079634 0.3121246 0.3579636 0.3647095 0.4434579 0.4475257 0.6605982 0.6738769 0.8222391 0.8369606 0.8806745 0.9031820 1.0445922 1.0579890 1.1193601 1.1384773 1.2832697 1.2868924 1.3754198 1.3977792 1.5009695 1.5438482 1.5657432 1.6011037 1.6608301 1.6630877 1.7486894 1.7745193 1.8091999 1.8318961 1.8885798 1.9156174 1.9359164 1.9508514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 851.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 144.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.28000 0.48000 0.40000 607 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504440 -3.5501193 -3.5429508 -3.5426355 -3.5399662 -3.5398939 -2.9734342 -2.9734198 -2.1784531 -2.1784464 -2.1781897 -2.1781725 -2.1773316 -2.1773131 -2.1771322 -2.1771204 -2.1759943 -2.1759882 -0.3859033 -0.3823704 0.0301391 0.0329540 0.1327373 0.1372144 0.1873441 0.1938861 0.2246331 0.2255225 0.2553047 0.2570938 0.3079420 0.3120101 0.3570380 0.3644594 0.4489479 0.4547008 0.6568633 0.6749031 0.8124141 0.8257535 0.9001153 0.9229255 1.0226370 1.0410998 1.1041489 1.1162958 1.2906697 1.2946734 1.4109274 1.4301072 1.5072130 1.5363049 1.5708360 1.5927075 1.6672946 1.6696614 1.7429894 1.7695331 1.8150619 1.8341455 1.8869887 1.9131970 1.9377466 1.9598691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 839.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 185.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.28000 0.48000 0.46667 608 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5504429 -3.5501191 -3.5429510 -3.5426352 -3.5399658 -3.5398939 -2.9734341 -2.9734198 -2.1784435 -2.1784414 -2.1781880 -2.1781667 -2.1773114 -2.1773044 -2.1771140 -2.1771100 -2.1759874 -2.1759855 -0.3857671 -0.3824595 0.0304050 0.0333970 0.1312533 0.1353463 0.1879239 0.1945315 0.2246312 0.2254979 0.2553086 0.2569811 0.3079305 0.3119563 0.3565678 0.3643382 0.4519003 0.4587075 0.6552536 0.6763402 0.8037534 0.8161843 0.9233289 0.9446591 0.9998877 1.0208435 1.0989285 1.1064126 1.2929949 1.2956621 1.4413371 1.4533639 1.5047179 1.5386762 1.5688404 1.5927835 1.6562959 1.6616127 1.7559137 1.7756130 1.8016730 1.8080471 1.9016390 1.9083839 1.9651045 1.9848917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 410.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1232.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 199.604 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.858 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.32000 0.32000 0.00000 609 MATRIX SIZE 594 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5511562 -3.5488390 -3.5441891 -3.5419222 -3.5401916 -3.5396723 -2.9734858 -2.9733803 -2.1784933 -2.1784346 -2.1781561 -2.1781540 -2.1772872 -2.1772766 -2.1770948 -2.1770907 -2.1759731 -2.1759551 -0.4106025 -0.3736782 0.0396921 0.0516862 0.1171058 0.1524020 0.1691453 0.2036163 0.2185766 0.2332363 0.2476782 0.2689099 0.3055523 0.3200673 0.3818288 0.4028541 0.4078150 0.4181274 0.6726400 0.7149054 0.7639903 0.8146744 0.9793421 0.9940651 1.0566671 1.0659206 1.1327391 1.1690639 1.1693111 1.2602246 1.2826206 1.3435861 1.4293444 1.4919282 1.5479757 1.5534519 1.5976848 1.6350600 1.7184770 1.7341370 1.7490922 1.8688515 1.9068413 1.9379867 1.9478425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 689.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 221.031 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.32000 0.32000 0.06667 610 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511571 -3.5488394 -3.5441891 -3.5419222 -3.5401928 -3.5396715 -2.9734857 -2.9733804 -2.1784939 -2.1784371 -2.1781669 -2.1781546 -2.1773005 -2.1772994 -2.1771085 -2.1771082 -2.1759877 -2.1759641 -0.4103749 -0.3739538 0.0396850 0.0523297 0.1161643 0.1531239 0.1680106 0.2037764 0.2186989 0.2331577 0.2479391 0.2689804 0.3055466 0.3200665 0.3788256 0.4021659 0.4100852 0.4207844 0.6767257 0.7129770 0.7567454 0.8263689 0.9402327 1.0316952 1.0505855 1.0698811 1.1267723 1.1658673 1.1701851 1.2447028 1.2956082 1.3581262 1.4159560 1.4889532 1.5419082 1.5578896 1.6019443 1.6544131 1.7243429 1.7409097 1.7483927 1.8699147 1.9039016 1.9079131 1.9717827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 223.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.32000 0.32000 0.13333 611 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511574 -3.5488397 -3.5441890 -3.5419219 -3.5401910 -3.5396719 -2.9734856 -2.9733806 -2.1784887 -2.1784406 -2.1781656 -2.1781621 -2.1773094 -2.1772992 -2.1771342 -2.1771030 -2.1759828 -2.1759752 -0.4097125 -0.3747496 0.0396714 0.0542110 0.1137109 0.1549714 0.1647557 0.2041958 0.2190224 0.2330344 0.2486315 0.2691751 0.3055305 0.3200741 0.3721929 0.4011039 0.4146759 0.4276710 0.6887355 0.7042741 0.7488384 0.8501915 0.8983105 1.0259883 1.0690750 1.0873787 1.1074867 1.1637165 1.1729356 1.2201317 1.3270964 1.3801862 1.3817988 1.4808821 1.5409441 1.5738978 1.6042323 1.6969172 1.7411883 1.7492043 1.7597298 1.8521758 1.8798461 1.9111907 1.9862411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 796.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 651.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 232.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.32000 0.20000 612 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511586 -3.5488397 -3.5441889 -3.5419220 -3.5401911 -3.5396717 -2.9734853 -2.9733808 -2.1784901 -2.1784532 -2.1781731 -2.1781627 -2.1773075 -2.1772953 -2.1771366 -2.1770996 -2.1759853 -2.1759595 -0.4086789 -0.3759791 0.0396539 0.0571733 0.1104963 0.1573096 0.1598041 0.2047186 0.2194026 0.2330801 0.2496147 0.2693448 0.3055059 0.3200738 0.3647758 0.4005970 0.4192016 0.4374809 0.6873356 0.7079728 0.7496773 0.8614075 0.8767861 1.0036852 1.0740470 1.0744262 1.1129058 1.1763839 1.1823301 1.2035871 1.3349880 1.3707290 1.3930549 1.4697882 1.5503678 1.6045789 1.6045811 1.7213416 1.7670065 1.7741560 1.7872792 1.8038035 1.8830044 1.9168833 1.9857866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 671.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 220.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.32000 0.26667 613 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511587 -3.5488385 -3.5441882 -3.5419218 -3.5401909 -3.5396735 -2.9734849 -2.9733811 -2.1784937 -2.1784352 -2.1781729 -2.1781445 -2.1773062 -2.1772976 -2.1771449 -2.1771133 -2.1760014 -2.1759621 -0.4073893 -0.3774939 0.0396396 0.0609249 0.1072218 0.1538161 0.1596096 0.2052044 0.2196610 0.2334824 0.2506872 0.2693966 0.3054795 0.3200779 0.3579655 0.4007376 0.4228624 0.4493973 0.6667753 0.7334322 0.7563945 0.8308154 0.9003262 0.9841879 1.0324920 1.0778314 1.1166087 1.1798882 1.1952944 1.2252840 1.2922259 1.3963640 1.4130225 1.4580173 1.5665108 1.6040501 1.6471939 1.7159959 1.7548406 1.7993251 1.8195513 1.8248069 1.8813306 1.9253193 1.9733161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 763.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 139.088 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.32000 0.32000 0.33333 614 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511587 -3.5488383 -3.5441881 -3.5419212 -3.5401913 -3.5396735 -2.9734846 -2.9733814 -2.1784919 -2.1784347 -2.1781688 -2.1781268 -2.1773040 -2.1772865 -2.1771408 -2.1770995 -2.1759983 -2.1759731 -0.4060225 -0.3790751 0.0396306 0.0649755 0.1043888 0.1476682 0.1615411 0.2055628 0.2197134 0.2342167 0.2516705 0.2692972 0.3054456 0.3200929 0.3524683 0.4012687 0.4255164 0.4623249 0.6462716 0.7638436 0.7658196 0.8074390 0.9098187 0.9801627 0.9874707 1.0821461 1.1134490 1.1829039 1.1916959 1.2359189 1.2911899 1.3947267 1.4475314 1.4527976 1.5847713 1.6016776 1.6955300 1.6956692 1.7234172 1.8348890 1.8519089 1.8522068 1.8753165 1.9354069 1.9632923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 441.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 209.095 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.32000 0.32000 0.40000 615 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511587 -3.5488381 -3.5441880 -3.5419211 -3.5401912 -3.5396734 -2.9734844 -2.9733816 -2.1784889 -2.1784309 -2.1781650 -2.1781260 -2.1772805 -2.1772747 -2.1771359 -2.1771046 -2.1759975 -2.1759717 -0.4048332 -0.3804317 0.0396271 0.0685752 0.1023321 0.1424545 0.1629194 0.2057759 0.2196305 0.2350107 0.2524150 0.2691229 0.3054180 0.3200979 0.3486521 0.4018633 0.4272124 0.4742690 0.6288272 0.7753350 0.7918759 0.7972400 0.9024933 0.9436345 0.9941981 1.0873446 1.1095922 1.1849018 1.1905544 1.2013796 1.3397508 1.3919169 1.4397600 1.4805433 1.5921999 1.5975883 1.6816636 1.7097838 1.7436074 1.8223009 1.8637349 1.8780375 1.8848285 1.9359934 1.9755711 1.9863955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 134.495 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.32000 0.32000 0.46667 616 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511581 -3.5488381 -3.5441866 -3.5419215 -3.5401911 -3.5396734 -2.9734843 -2.9733817 -2.1784914 -2.1784225 -2.1781624 -2.1781251 -2.1773043 -2.1772497 -2.1771683 -2.1771084 -2.1760101 -2.1759955 -0.4041238 -0.3812326 0.0396270 0.0707621 0.1012562 0.1393902 0.1636348 0.2058760 0.2195460 0.2355239 0.2528133 0.2689869 0.3053950 0.3200964 0.3467092 0.4022473 0.4280282 0.4819197 0.6182803 0.7806734 0.7852308 0.8273417 0.8940959 0.9081639 1.0079154 1.0924122 1.1070779 1.1767561 1.1857211 1.1905038 1.3781387 1.3900471 1.4356306 1.4871695 1.5809646 1.6011094 1.6935869 1.7022530 1.7799976 1.7884630 1.8724015 1.8738210 1.9170707 1.9249599 1.9625822 1.9884770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 709.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 210.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.36000 0.00000 617 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511767 -3.5493332 -3.5437155 -3.5419158 -3.5401367 -3.5397247 -2.9734712 -2.9733874 -2.1784761 -2.1784312 -2.1781704 -2.1781679 -2.1773081 -2.1772981 -2.1771140 -2.1770901 -2.1759708 -2.1759565 -0.4023137 -0.3722041 0.0334429 0.0416670 0.1294350 0.1588851 0.1712232 0.2020360 0.2215035 0.2273673 0.2430767 0.2639097 0.3037915 0.3207166 0.3721643 0.3890247 0.4078963 0.4143629 0.6687955 0.7041829 0.7486317 0.7892705 1.0008897 1.0095365 1.0760113 1.0817211 1.1419498 1.1849720 1.1869076 1.2436997 1.3016390 1.3666702 1.4217977 1.5208847 1.5458130 1.5715828 1.5978558 1.6124971 1.7403808 1.7587111 1.7608189 1.8293068 1.9095547 1.9243008 1.9680869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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) : 0.3 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 763.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 261.587 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.9, HORB = 0.0, DIAG = 1.4 K= 0.32000 0.36000 0.06667 618 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511768 -3.5493335 -3.5437148 -3.5419158 -3.5401380 -3.5397230 -2.9734712 -2.9733875 -2.1784770 -2.1784362 -2.1781738 -2.1781515 -2.1773049 -2.1773032 -2.1771090 -2.1771035 -2.1759874 -2.1759638 -0.4021210 -0.3724239 0.0335236 0.0422820 0.1280852 0.1596778 0.1700041 0.2022672 0.2216126 0.2273381 0.2433679 0.2639093 0.3037780 0.3207030 0.3697613 0.3889959 0.4099373 0.4163528 0.6722692 0.7019319 0.7427363 0.8009705 0.9576352 1.0520679 1.0612995 1.0891525 1.1390591 1.1716676 1.1964211 1.2422679 1.3055844 1.3787041 1.4049672 1.5179678 1.5490570 1.5712811 1.6056047 1.6289875 1.7440518 1.7573967 1.7671970 1.8317805 1.8964358 1.9257617 1.9683312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 417.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 166.883 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 2.3 K= 0.32000 0.36000 0.13333 619 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511775 -3.5493334 -3.5437137 -3.5419156 -3.5401363 -3.5397234 -2.9734710 -2.9733876 -2.1784736 -2.1784378 -2.1781758 -2.1781442 -2.1773145 -2.1772930 -2.1771132 -2.1771073 -2.1759827 -2.1759655 -0.4015609 -0.3730591 0.0337582 0.0440724 0.1246577 0.1612418 0.1668528 0.2028788 0.2219046 0.2273213 0.2441249 0.2639050 0.3037394 0.3206726 0.3641637 0.3889982 0.4144467 0.4221523 0.6818174 0.6936162 0.7386049 0.8244570 0.9138854 1.0316523 1.0854710 1.1047440 1.1249700 1.1640792 1.2028309 1.2373047 1.3270092 1.3678266 1.3991716 1.5098942 1.5595457 1.5810183 1.6094867 1.6752839 1.7500995 1.7588576 1.7847968 1.8387049 1.8641765 1.9289571 1.9668564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 146.939 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.2 K= 0.32000 0.36000 0.20000 620 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511776 -3.5493338 -3.5437145 -3.5419154 -3.5401364 -3.5397239 -2.9734708 -2.9733878 -2.1784749 -2.1784417 -2.1781902 -2.1781497 -2.1773163 -2.1773057 -2.1771470 -2.1771076 -2.1759827 -2.1759629 -0.4006875 -0.3740435 0.0341249 0.0468697 0.1202873 0.1594584 0.1655734 0.2036660 0.2222681 0.2274353 0.2451773 0.2638204 0.3036716 0.3206284 0.3577108 0.3891669 0.4192573 0.4311848 0.6765352 0.6998867 0.7433830 0.8510489 0.8751327 1.0019252 1.0714342 1.1075972 1.1240242 1.1883323 1.2066188 1.2327976 1.3231578 1.3666730 1.4126206 1.4986652 1.5747493 1.6029056 1.6166623 1.7234611 1.7522935 1.7734710 1.8079831 1.8266775 1.8494029 1.9299230 1.9626698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 110.345 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.32000 0.36000 0.26667 621 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511783 -3.5493337 -3.5437147 -3.5419149 -3.5401360 -3.5397253 -2.9734705 -2.9733880 -2.1784783 -2.1784427 -2.1781911 -2.1781483 -2.1773184 -2.1772978 -2.1771475 -2.1771037 -2.1760023 -2.1759608 -0.3995982 -0.3752596 0.0345753 0.0503708 0.1159063 0.1534894 0.1672456 0.2044209 0.2225377 0.2278403 0.2463078 0.2636287 0.3035895 0.3205906 0.3517864 0.3895196 0.4233687 0.4424825 0.6597924 0.7195819 0.7552672 0.8419469 0.8771408 0.9754703 1.0333465 1.1033198 1.1241468 1.2061257 1.2289983 1.2320367 1.2921581 1.4079889 1.4183910 1.4867143 1.5925257 1.6103591 1.6511944 1.7248461 1.7683959 1.7923286 1.8054823 1.8472955 1.8622562 1.9224990 1.9520291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 268.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 216.028 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.32000 0.36000 0.33333 622 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511784 -3.5493338 -3.5437146 -3.5419160 -3.5401373 -3.5397254 -2.9734703 -2.9733882 -2.1784835 -2.1784430 -2.1781955 -2.1781544 -2.1773154 -2.1773085 -2.1771476 -2.1771149 -2.1760061 -2.1759739 -0.3984449 -0.3765345 0.0350366 0.0540876 0.1121609 0.1470771 0.1688523 0.2050180 0.2226242 0.2285157 0.2473334 0.2633427 0.3034954 0.3205409 0.3470372 0.3899615 0.4264794 0.4546309 0.6435176 0.7396877 0.7737209 0.8171180 0.8923576 0.9617333 0.9913539 1.0982658 1.1215956 1.2001385 1.2265957 1.2386426 1.3125346 1.4162002 1.4517378 1.4759407 1.6069751 1.6161187 1.6895092 1.7071116 1.7436450 1.8127669 1.8383566 1.8724241 1.8856107 1.9106526 1.9359865 1.9946775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 855.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 202.220 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.1, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.36000 0.40000 623 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511778 -3.5493326 -3.5437141 -3.5419155 -3.5401365 -3.5397249 -2.9734701 -2.9733884 -2.1784789 -2.1784306 -2.1781834 -2.1781386 -2.1772892 -2.1772741 -2.1771389 -2.1771046 -2.1759984 -2.1759707 -0.3974411 -0.3776323 0.0354213 0.0573210 0.1094847 0.1416877 0.1699833 0.2054122 0.2226003 0.2292273 0.2481010 0.2630625 0.3034227 0.3205263 0.3437741 0.3903613 0.4285248 0.4655249 0.6300475 0.7558906 0.7906571 0.8087452 0.8877921 0.9442747 0.9788764 1.0860304 1.1218484 1.1843495 1.2249325 1.2332597 1.3611163 1.4147086 1.4676165 1.4832959 1.6080814 1.6220666 1.6794092 1.7281291 1.7434208 1.8116062 1.8417990 1.8730746 1.9102224 1.9268299 1.9417845 1.9889290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 771.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 264.220 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.143 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.32000 0.36000 0.46667 624 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511780 -3.5493319 -3.5437138 -3.5419157 -3.5401364 -3.5397251 -2.9734700 -2.9733885 -2.1784812 -2.1784258 -2.1781846 -2.1781367 -2.1773118 -2.1772642 -2.1771537 -2.1771107 -2.1760042 -2.1759875 -0.3968422 -0.3782829 0.0356401 0.0592442 0.1081115 0.1385583 0.1705553 0.2056026 0.2225592 0.2296750 0.2485055 0.2628800 0.3033777 0.3205107 0.3421205 0.3905967 0.4295256 0.4722332 0.6221012 0.7653262 0.7867728 0.8298288 0.8765726 0.9148873 0.9956128 1.0713673 1.1234219 1.1722928 1.2251366 1.2314230 1.3998651 1.4135576 1.4625405 1.4945467 1.6029805 1.6159639 1.6922774 1.7217465 1.7624368 1.7916800 1.8531805 1.8691892 1.8965084 1.9557187 1.9648031 1.9870431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 716.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 238.802 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 1.6 K= 0.32000 0.40000 0.00000 625 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511225 -3.5497824 -3.5432827 -3.5419801 -3.5400790 -3.5397799 -2.9734567 -2.9733959 -2.1784642 -2.1784354 -2.1781823 -2.1781495 -2.1773269 -2.1772956 -2.1771207 -2.1771027 -2.1759776 -2.1759649 -0.3943364 -0.3719918 0.0278824 0.0329562 0.1420957 0.1644537 0.1731603 0.1986908 0.2225701 0.2239248 0.2419633 0.2589663 0.3032537 0.3207696 0.3641601 0.3748183 0.4082999 0.4120957 0.6699669 0.6964022 0.7367028 0.7663896 1.0210609 1.0240705 1.0912020 1.0918325 1.1293335 1.1862136 1.2215198 1.2280722 1.3351341 1.3983393 1.4078507 1.5452073 1.5466599 1.5870280 1.5882881 1.6099659 1.7141370 1.7657660 1.7963286 1.7981980 1.8828984 1.9674100 1.9928591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 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) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 472.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 234.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.7 K= 0.32000 0.40000 0.06667 626 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511222 -3.5497824 -3.5432833 -3.5419795 -3.5400798 -3.5397782 -2.9734567 -2.9733959 -2.1784606 -2.1784353 -2.1781806 -2.1781460 -2.1773195 -2.1773013 -2.1771090 -2.1770990 -2.1759712 -2.1759612 -0.3941866 -0.3721491 0.0280348 0.0335065 0.1403155 0.1649124 0.1722726 0.1991525 0.2225287 0.2240515 0.2422045 0.2589222 0.3032419 0.3207312 0.3622602 0.3749651 0.4102736 0.4138894 0.6718605 0.6938869 0.7330020 0.7779138 0.9756148 1.0524801 1.0837141 1.0998629 1.1344167 1.1848020 1.2141332 1.2368898 1.3351396 1.3920498 1.4073264 1.5414813 1.5546636 1.5864005 1.6082367 1.6138464 1.7149679 1.7638473 1.7968323 1.8058957 1.8787606 1.9698464 1.9811208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 173.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 224.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 0.32000 0.40000 0.13333 627 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511213 -3.5497824 -3.5432839 -3.5419795 -3.5400786 -3.5397788 -2.9734565 -2.9733960 -2.1784631 -2.1784315 -2.1781824 -2.1781406 -2.1773154 -2.1773023 -2.1771216 -2.1771110 -2.1759797 -2.1759645 -0.3937521 -0.3726055 0.0284781 0.0350971 0.1359698 0.1637952 0.1716312 0.2002989 0.2225134 0.2243213 0.2428380 0.2587992 0.3031988 0.3206069 0.3577727 0.3752363 0.4149744 0.4191878 0.6760735 0.6866070 0.7346152 0.8006108 0.9310307 1.0237920 1.0944732 1.1184003 1.1436846 1.1695382 1.2220996 1.2457773 1.3411684 1.3612470 1.4229611 1.5337671 1.5723136 1.5942647 1.6202908 1.6535588 1.7179372 1.7599114 1.8026793 1.8188857 1.8693984 1.9573352 1.9752486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 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)) : 0.100 716.406 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 177.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.410 52.969 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 6.8 K= 0.32000 0.40000 0.20000 628 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511219 -3.5497826 -3.5432845 -3.5419790 -3.5400784 -3.5397792 -2.9734564 -2.9733961 -2.1784630 -2.1784316 -2.1781910 -2.1781545 -2.1773114 -2.1773101 -2.1771344 -2.1771106 -2.1759787 -2.1759636 -0.3930752 -0.3733145 0.0291714 0.0375595 0.1306079 0.1589025 0.1731013 0.2016973 0.2226473 0.2245835 0.2437285 0.2585690 0.3031302 0.3204529 0.3525822 0.3755060 0.4203435 0.4275755 0.6693291 0.6901290 0.7456679 0.8267094 0.8909589 0.9886098 1.0767999 1.1252581 1.1344514 1.2000046 1.2217484 1.2565154 1.3270821 1.3682817 1.4337015 1.5226866 1.5965510 1.6101390 1.6319179 1.7044130 1.7261407 1.7563840 1.8037987 1.8267759 1.8723988 1.9322778 1.9700237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 425.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 586.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.130 56.422 Mflops Seclr4(Backtransform (CPU)) : 0.100 56.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 5.8 K= 0.32000 0.40000 0.26667 629 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511226 -3.5497827 -3.5432846 -3.5419791 -3.5400783 -3.5397806 -2.9734562 -2.9733963 -2.1784682 -2.1784373 -2.1781935 -2.1781545 -2.1773208 -2.1773065 -2.1771388 -2.1771059 -2.1759976 -2.1759597 -0.3922327 -0.3741942 0.0300269 0.0406008 0.1253067 0.1524023 0.1749260 0.2030240 0.2229603 0.2247745 0.2446934 0.2582567 0.3030335 0.3202933 0.3478194 0.3757663 0.4252143 0.4379549 0.6567988 0.7022432 0.7633562 0.8500567 0.8596347 0.9570919 1.0431188 1.1129079 1.1316376 1.2073818 1.2469667 1.2638097 1.3141883 1.4034837 1.4390549 1.5104938 1.6174422 1.6244935 1.6587932 1.7171597 1.7543053 1.7661827 1.7876505 1.8419107 1.8957372 1.9093316 1.9423521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 2.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 620.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.380 53.800 Mflops Seclr4(Backtransform (CPU)) : 0.170 33.995 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 5.9 K= 0.32000 0.40000 0.33333 630 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511221 -3.5497828 -3.5432842 -3.5419792 -3.5400789 -3.5397804 -2.9734560 -2.9733965 -2.1784675 -2.1784336 -2.1781929 -2.1781569 -2.1773179 -2.1772968 -2.1771468 -2.1771116 -2.1759984 -2.1759644 -0.3913415 -0.3751203 0.0309052 0.0437784 0.1207893 0.1458756 0.1763867 0.2040985 0.2233999 0.2248784 0.2455748 0.2579100 0.3029296 0.3201593 0.3440293 0.3760034 0.4290699 0.4487557 0.6454252 0.7164980 0.7843543 0.8305892 0.8718797 0.9380572 1.0040862 1.0940090 1.1327560 1.1896936 1.2636158 1.2734854 1.3365737 1.4332127 1.4517528 1.4990159 1.6286754 1.6386885 1.6893362 1.7039529 1.7528641 1.7681320 1.8221101 1.8635870 1.8836503 1.9053211 1.9353746 1.9891254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 574.124 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 91.188 Mflops Seclr4(Backtransform (CPU)) : 0.200 28.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.8 K= 0.32000 0.40000 0.40000 631 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511224 -3.5497822 -3.5432845 -3.5419789 -3.5400791 -3.5397805 -2.9734559 -2.9733966 -2.1784675 -2.1784355 -2.1781932 -2.1781572 -2.1773167 -2.1773093 -2.1771441 -2.1771084 -2.1759930 -2.1759813 -0.3905674 -0.3759220 0.0316361 0.0464906 0.1175586 0.1405307 0.1773573 0.2048283 0.2238596 0.2248937 0.2462322 0.2576040 0.3028399 0.3200791 0.3414352 0.3761848 0.4316777 0.4579870 0.6366848 0.7303128 0.7953720 0.8267444 0.8689159 0.9394532 0.9728765 1.0690732 1.1348132 1.1756011 1.2657954 1.2753429 1.3825249 1.4374111 1.4799449 1.4927249 1.6300572 1.6504699 1.6735874 1.7171220 1.7545630 1.7738125 1.8357369 1.8514821 1.8909640 1.9077994 1.9705805 1.9751017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 342.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.960 73.824 Mflops Seclr4(Backtransform (CPU)) : 0.340 17.111 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 5.0 K= 0.32000 0.40000 0.46667 632 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511226 -3.5497813 -3.5432840 -3.5419792 -3.5400792 -3.5397802 -2.9734558 -2.9733966 -2.1784730 -2.1784386 -2.1781901 -2.1781487 -2.1773253 -2.1772980 -2.1771456 -2.1771140 -2.1760058 -2.1759867 -0.3901055 -0.3763988 0.0320549 0.0480781 0.1158988 0.1374791 0.1778334 0.2051960 0.2241902 0.2248495 0.2465847 0.2574234 0.3027824 0.3200350 0.3401300 0.3762855 0.4329805 0.4634258 0.6318221 0.7396022 0.7907800 0.8453246 0.8579932 0.9263154 0.9771863 1.0454708 1.1365686 1.1682555 1.2670406 1.2745523 1.4207137 1.4383345 1.4779492 1.5043738 1.6284688 1.6345499 1.6866384 1.7212994 1.7482387 1.7815831 1.8189996 1.8580853 1.8897923 1.9234719 1.9820732 1.9961247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 752.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 404.013 Mflops Seclr4(Backtransform (CPU)) : 0.130 43.210 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.32000 0.44000 0.00000 633 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509924 -3.5501792 -3.5429024 -3.5421134 -3.5400207 -3.5398379 -2.9734426 -2.9734057 -2.1784510 -2.1784412 -2.1781886 -2.1781538 -2.1773324 -2.1773095 -2.1771247 -2.1770988 -2.1759853 -2.1759722 -0.3870907 -0.3733170 0.0238205 0.0264780 0.1542154 0.1680074 0.1751560 0.1925067 0.2209433 0.2248520 0.2432944 0.2543480 0.3050386 0.3192810 0.3582781 0.3629539 0.4087527 0.4106954 0.6747166 0.6909231 0.7291280 0.7472597 1.0375743 1.0383137 1.0959886 1.1055650 1.1153736 1.1689217 1.2310674 1.2442556 1.3643485 1.3956054 1.4433133 1.5486511 1.5555216 1.5879801 1.6002065 1.6104905 1.6574350 1.7386961 1.8033170 1.8154483 1.9100789 1.9974918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.440 88.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 85.970 Mflops Seclr4(Backtransform (CPU)) : 0.210 27.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 6.0 K= 0.32000 0.44000 0.06667 634 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509922 -3.5501790 -3.5429028 -3.5421132 -3.5400200 -3.5398377 -2.9734426 -2.9734058 -2.1784518 -2.1784412 -2.1781903 -2.1781508 -2.1773277 -2.1773089 -2.1771155 -2.1771029 -2.1759808 -2.1759648 -0.3869922 -0.3734077 0.0240417 0.0269480 0.1518680 0.1672891 0.1754596 0.1934369 0.2209202 0.2249177 0.2434460 0.2542960 0.3050374 0.3192180 0.3568454 0.3630279 0.4106779 0.4124911 0.6742201 0.6878539 0.7291297 0.7580780 0.9940647 1.0442243 1.1030701 1.1096832 1.1290857 1.1809140 1.2168169 1.2465807 1.3639026 1.3850950 1.4484558 1.5525192 1.5645524 1.5959319 1.6029651 1.6160664 1.6581792 1.7366583 1.8043630 1.8178697 1.9101785 1.9926445 1.9985862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 488.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 94.575 Mflops Seclr4(Backtransform (CPU)) : 0.040 141.278 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.5 K= 0.32000 0.44000 0.13333 635 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509919 -3.5501790 -3.5429030 -3.5421130 -3.5400186 -3.5398370 -2.9734425 -2.9734058 -2.1784561 -2.1784420 -2.1781928 -2.1781500 -2.1773241 -2.1773072 -2.1771217 -2.1771144 -2.1759721 -2.1759540 -0.3867067 -0.3736733 0.0246884 0.0283023 0.1465465 0.1634183 0.1773923 0.1955138 0.2208730 0.2250768 0.2438557 0.2541423 0.3050328 0.3190409 0.3535358 0.3629921 0.4155691 0.4176301 0.6729934 0.6807404 0.7377115 0.7793439 0.9495230 1.0079855 1.1030538 1.1233390 1.1597825 1.1855864 1.2171725 1.2424450 1.3615576 1.3690820 1.4578967 1.5547690 1.5828268 1.6055892 1.6289219 1.6342630 1.6620227 1.7323455 1.8068715 1.8218526 1.9122312 1.9709355 1.9917789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 686.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 326.094 Mflops Seclr4(Backtransform (CPU)) : 0.100 56.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 1.3 K= 0.32000 0.44000 0.20000 636 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509905 -3.5501791 -3.5429034 -3.5421128 -3.5400187 -3.5398367 -2.9734424 -2.9734059 -2.1784512 -2.1784363 -2.1781871 -2.1781500 -2.1773126 -2.1772941 -2.1771241 -2.1771029 -2.1759826 -2.1759545 -0.3862632 -0.3740872 0.0256988 0.0303856 0.1402624 0.1572435 0.1799091 0.1977948 0.2208558 0.2252521 0.2444320 0.2538985 0.3050182 0.3188169 0.3497081 0.3628038 0.4216156 0.4254743 0.6664027 0.6803872 0.7543835 0.8043524 0.9087532 0.9694645 1.0872476 1.1200951 1.1570715 1.2102422 1.2211921 1.2598897 1.3487527 1.3761429 1.4649485 1.5481861 1.6097912 1.6173910 1.6458628 1.6600084 1.6931295 1.7301535 1.8042191 1.8260086 1.9194518 1.9421911 1.9706972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 317.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.2 K= 0.32000 0.44000 0.26667 637 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509911 -3.5501795 -3.5429038 -3.5421129 -3.5400195 -3.5398378 -2.9734423 -2.9734060 -2.1784550 -2.1784382 -2.1781900 -2.1781622 -2.1773183 -2.1773110 -2.1771411 -2.1771190 -2.1759876 -2.1759723 -0.3857134 -0.3746040 0.0269388 0.0329366 0.1341074 0.1503325 0.1820537 0.1998370 0.2209071 0.2253684 0.2450629 0.2536053 0.3049796 0.3185910 0.3461834 0.3625653 0.4274740 0.4347707 0.6581981 0.6864618 0.7756853 0.8297996 0.8741994 0.9354371 1.0577008 1.1043528 1.1474164 1.1939747 1.2654622 1.2833397 1.3457797 1.3979756 1.4702027 1.5379848 1.6250718 1.6409996 1.6560869 1.6754340 1.7345079 1.7489640 1.7881305 1.8374972 1.9116335 1.9195798 1.9479406 1.9970412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 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)) : 0.820 356.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.44000 0.33333 638 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509920 -3.5501793 -3.5429038 -3.5421123 -3.5400192 -3.5398385 -2.9734421 -2.9734060 -2.1784559 -2.1784415 -2.1781929 -2.1781539 -2.1773258 -2.1773076 -2.1771486 -2.1771129 -2.1759989 -2.1759732 -0.3851340 -0.3751515 0.0282145 0.0355732 0.1288254 0.1437936 0.1836265 0.2014618 0.2210283 0.2254108 0.2456523 0.2533222 0.3049318 0.3184234 0.3433733 0.3623553 0.4323375 0.4439743 0.6520234 0.6956803 0.7971411 0.8425552 0.8560989 0.9139406 1.0208203 1.0786828 1.1452363 1.1782579 1.2915168 1.2993475 1.3649392 1.4302221 1.4765141 1.5273385 1.6377523 1.6485720 1.6649852 1.6878446 1.7486406 1.7677728 1.8034772 1.8559785 1.8836035 1.8863356 1.9592668 1.9746691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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)) : 0.070 1054.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 276.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 298.243 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.32000 0.44000 0.40000 639 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509924 -3.5501785 -3.5429042 -3.5421121 -3.5400197 -3.5398386 -2.9734421 -2.9734061 -2.1784573 -2.1784445 -2.1781944 -2.1781637 -2.1773271 -2.1773196 -2.1771381 -2.1771245 -2.1759978 -2.1759839 -0.3846322 -0.3756285 0.0292778 0.0377974 0.1249903 0.1386233 0.1846318 0.2025843 0.2211814 0.2253939 0.2461000 0.2530934 0.3048865 0.3183114 0.3414462 0.3622010 0.4357447 0.4514196 0.6482713 0.7057833 0.8039561 0.8407034 0.8565160 0.9189217 0.9855679 1.0476059 1.1455646 1.1689110 1.2975219 1.3056044 1.4055383 1.4579476 1.4850782 1.5209316 1.6412703 1.6485894 1.6674428 1.6856030 1.7563227 1.7718326 1.8286336 1.8461344 1.8745356 1.8929449 1.9544998 1.9773515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 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 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 428.106 Mflops Seclr4(Backtransform (CPU)) : 0.370 15.985 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.32000 0.44000 0.46667 640 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509923 -3.5501795 -3.5429038 -3.5421125 -3.5400202 -3.5398389 -2.9734420 -2.9734061 -2.1784664 -2.1784459 -2.1781987 -2.1781843 -2.1773441 -2.1773296 -2.1771322 -2.1771159 -2.1760094 -2.1759942 -0.3843335 -0.3759138 0.0298867 0.0390875 0.1229868 0.1357362 0.1851177 0.2031565 0.2212815 0.2253630 0.2463402 0.2529658 0.3048507 0.3182616 0.3404742 0.3621223 0.4374821 0.4556048 0.6466091 0.7129516 0.7982086 0.8372276 0.8688475 0.9294240 0.9669138 1.0204578 1.1463347 1.1645486 1.2999806 1.3056483 1.4413537 1.4714503 1.4841375 1.5254950 1.6322549 1.6457785 1.6661881 1.6854718 1.7578876 1.7803093 1.8113327 1.8463095 1.8902586 1.8983087 1.9591361 1.9926216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 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)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 507.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.400 66.111 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 4.9 K= 0.32000 0.48000 0.00000 641 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507895 -3.5505162 -3.5425783 -3.5423130 -3.5399593 -3.5398986 -2.9734292 -2.9734169 -2.1784506 -2.1784411 -2.1781876 -2.1781738 -2.1773221 -2.1773167 -2.1771093 -2.1771063 -2.1759844 -2.1759815 -0.3809769 -0.3763208 0.0219490 0.0227626 0.1640814 0.1685465 0.1782057 0.1845394 0.2220720 0.2239555 0.2462295 0.2500730 0.3095258 0.3152068 0.3551627 0.3561959 0.4092297 0.4098247 0.6809022 0.6863351 0.7275186 0.7336340 1.0476595 1.0486906 1.0972413 1.1019486 1.1250093 1.1459737 1.2417517 1.2491762 1.3814172 1.3888417 1.4998051 1.5487342 1.5517531 1.5699388 1.6041503 1.6064251 1.6496951 1.6895231 1.8181663 1.8241308 1.9586567 1.9963305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.580 60.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 215.474 Mflops Seclr4(Backtransform (CPU)) : 0.190 29.565 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.8, HORB = 0.0, DIAG = 5.1 K= 0.32000 0.48000 0.06667 642 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507892 -3.5505163 -3.5425782 -3.5423136 -3.5399591 -3.5398980 -2.9734292 -2.9734169 -2.1784504 -2.1784415 -2.1781864 -2.1781640 -2.1773265 -2.1773116 -2.1771255 -2.1771104 -2.1759793 -2.1759785 -0.3809372 -0.3763449 0.0222467 0.0231460 0.1611841 0.1663162 0.1798463 0.1861615 0.2220593 0.2239753 0.2462802 0.2500494 0.3095273 0.3151644 0.3542742 0.3559006 0.4111166 0.4116630 0.6780931 0.6827234 0.7323700 0.7424633 1.0125081 1.0298990 1.1114353 1.1170635 1.1371371 1.1597658 1.2307501 1.2436578 1.3798057 1.3839393 1.5030254 1.5584982 1.5599452 1.5725874 1.6080360 1.6122919 1.6498548 1.6881259 1.8188111 1.8250690 1.9578018 1.9931780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 716.406 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 895.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 156.591 Mflops Seclr4(Backtransform (CPU)) : 0.240 23.546 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 2.4 K= 0.32000 0.48000 0.13333 643 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507887 -3.5505165 -3.5425782 -3.5423135 -3.5399577 -3.5398968 -2.9734292 -2.9734169 -2.1784476 -2.1784453 -2.1781869 -2.1781703 -2.1773174 -2.1773126 -2.1771158 -2.1771122 -2.1759691 -2.1759623 -0.3808219 -0.3764164 0.0231136 0.0242534 0.1551528 0.1607661 0.1830794 0.1892456 0.2220218 0.2240243 0.2464219 0.2499809 0.3095308 0.3150757 0.3521949 0.3550065 0.4161359 0.4167490 0.6730529 0.6759022 0.7470360 0.7612496 0.9690179 0.9889044 1.1117486 1.1193704 1.1787590 1.1974353 1.2088790 1.2277365 1.3742778 1.3779674 1.5081978 1.5656467 1.5796588 1.5889463 1.6258543 1.6287353 1.6534054 1.6860060 1.8202899 1.8266022 1.9540630 1.9816407 1.9907728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 551.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 131.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.361 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.8, HORB = 0.0, DIAG = 2.6 K= 0.32000 0.48000 0.20000 644 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507886 -3.5505165 -3.5425783 -3.5423135 -3.5399577 -3.5398969 -2.9734291 -2.9734169 -2.1784472 -2.1784454 -2.1781860 -2.1781698 -2.1773101 -2.1773050 -2.1771209 -2.1771174 -2.1759689 -2.1759625 -0.3806454 -0.3765302 0.0244560 0.0259559 0.1482314 0.1538757 0.1861524 0.1922227 0.2219726 0.2240638 0.2466271 0.2498806 0.3095336 0.3149538 0.3497304 0.3538188 0.4228351 0.4240470 0.6676171 0.6725130 0.7676615 0.7845137 0.9281567 0.9486853 1.0992335 1.1107272 1.1781538 1.1976309 1.2341702 1.2494761 1.3686907 1.3784017 1.5126856 1.5677322 1.5880213 1.6106156 1.6464803 1.6518789 1.6805987 1.6929099 1.8194013 1.8274863 1.9438147 1.9579349 1.9724083 1.9907463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.5 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 332.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 913.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 158.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 2.3 K= 0.32000 0.48000 0.26667 645 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507879 -3.5505167 -3.5425784 -3.5423136 -3.5399588 -3.5398975 -2.9734291 -2.9734169 -2.1784485 -2.1784468 -2.1781909 -2.1781627 -2.1773219 -2.1773139 -2.1771424 -2.1771196 -2.1759866 -2.1759789 -0.3804286 -0.3766751 0.0260999 0.0280359 0.1414243 0.1468116 0.1886067 0.1946872 0.2219251 0.2240738 0.2468655 0.2497794 0.3095267 0.3148324 0.3474209 0.3526594 0.4298117 0.4321892 0.6638774 0.6734673 0.7911734 0.8093583 0.8930093 0.9136571 1.0740470 1.0902565 1.1632719 1.1787713 1.2791743 1.2866857 1.3715151 1.3883514 1.5177067 1.5677564 1.5886534 1.6208634 1.6586269 1.6679892 1.7233718 1.7319917 1.8100085 1.8292612 1.9212467 1.9282282 1.9527438 1.9712401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 388.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 244.017 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 1.8 K= 0.32000 0.48000 0.33333 646 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507888 -3.5505159 -3.5425790 -3.5423134 -3.5399583 -3.5398983 -2.9734290 -2.9734169 -2.1784502 -2.1784461 -2.1781922 -2.1781736 -2.1773319 -2.1773227 -2.1771356 -2.1771191 -2.1759911 -2.1759786 -0.3802032 -0.3768316 0.0277874 0.0301733 0.1354853 0.1404438 0.1903951 0.1965580 0.2218929 0.2240448 0.2471026 0.2496991 0.3095135 0.3147411 0.3455551 0.3517037 0.4359362 0.4397883 0.6629489 0.6776726 0.8121635 0.8290901 0.8697008 0.8908376 1.0397504 1.0595907 1.1568315 1.1676409 1.3064530 1.3094240 1.3921888 1.4142278 1.5236909 1.5635732 1.5906774 1.6180356 1.6693815 1.6791307 1.7605734 1.7776899 1.7999658 1.8295381 1.8963476 1.9023586 1.9421780 1.9483107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1236.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 927.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 124.675 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.859 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 2.7 K= 0.32000 0.48000 0.40000 647 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507894 -3.5505165 -3.5425786 -3.5423133 -3.5399595 -3.5398982 -2.9734290 -2.9734170 -2.1784539 -2.1784405 -2.1781844 -2.1781753 -2.1773347 -2.1773312 -2.1771268 -2.1771225 -2.1759889 -2.1759874 -0.3800102 -0.3769709 0.0291963 0.0319646 0.1310764 0.1355804 0.1915540 0.1978161 0.2218676 0.2240004 0.2472952 0.2496456 0.3095016 0.3146777 0.3442693 0.3510337 0.4404059 0.4456061 0.6641083 0.6834947 0.8155801 0.8295617 0.8727170 0.8954247 1.0042629 1.0254090 1.1545959 1.1622403 1.3149849 1.3180799 1.4287353 1.4483945 1.5281690 1.5587625 1.5932431 1.6128981 1.6722022 1.6771416 1.7742038 1.7883848 1.8162421 1.8334178 1.8789851 1.8964113 1.9351397 1.9485655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 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)) : 0.280 786.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 257.718 Mflops Seclr4(Backtransform (CPU)) : 0.480 12.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.32000 0.48000 0.46667 648 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507892 -3.5505171 -3.5425780 -3.5423128 -3.5399591 -3.5398983 -2.9734290 -2.9734170 -2.1784514 -2.1784430 -2.1781879 -2.1781735 -2.1773291 -2.1773208 -2.1771136 -2.1771107 -2.1759915 -2.1759878 -0.3798961 -0.3770551 0.0300051 0.0329975 0.1287258 0.1329283 0.1921245 0.1984502 0.2218595 0.2239657 0.2474004 0.2496215 0.3094978 0.3146580 0.3436169 0.3506950 0.4427452 0.4487509 0.6655819 0.6879461 0.8086364 0.8217755 0.8910108 0.9132858 0.9777089 0.9974159 1.1540114 1.1599944 1.3176255 1.3195607 1.4597563 1.4731436 1.5259846 1.5594603 1.5911334 1.6147208 1.6613951 1.6681418 1.7815201 1.7906401 1.8208235 1.8308603 1.8780958 1.8892847 1.9509351 1.9682594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 13.5 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 592 2 allocate phsc 0.0 MB dimensions 592 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2305.274 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.410 147.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 147.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.371 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.1, HORB = 0.0, DIAG = 3.3 K= 0.36000 0.36000 0.00000 649 MATRIX SIZE 592 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5512624 -3.5497974 -3.5432701 -3.5418426 -3.5400929 -3.5397644 -2.9734589 -2.9733924 -2.1784579 -2.1784160 -2.1781558 -2.1781244 -2.1772971 -2.1772952 -2.1771022 -2.1771009 -2.1759652 -2.1759619 -0.3945149 -0.3699378 0.0273633 0.0331380 0.1415663 0.1648534 0.1729998 0.2031227 0.2231647 0.2234539 0.2356687 0.2579404 0.3026539 0.3215969 0.3628875 0.3770667 0.4066159 0.4106715 0.6608720 0.6924168 0.7341941 0.7653048 1.0200499 1.0236498 1.1014127 1.1044830 1.1744911 1.1791867 1.2023337 1.2639906 1.2796671 1.3911168 1.4062657 1.5552507 1.5716972 1.5746208 1.5821961 1.6072344 1.7449453 1.7635096 1.7983644 1.8652956 1.8737543 1.8899309 1.9673970 1.9890695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 246.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 106.659 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 3.5 K= 0.36000 0.36000 0.06667 650 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512647 -3.5497974 -3.5432701 -3.5418426 -3.5400937 -3.5397638 -2.9734589 -2.9733924 -2.1784597 -2.1784290 -2.1781664 -2.1781342 -2.1773192 -2.1772993 -2.1771130 -2.1770969 -2.1759636 -2.1759521 -0.3943537 -0.3701153 0.0275599 0.0337877 0.1395326 0.1660898 0.1715160 0.2033149 0.2230865 0.2236417 0.2360633 0.2579053 0.3026116 0.3215969 0.3608639 0.3770854 0.4083927 0.4125496 0.6646844 0.6895414 0.7294610 0.7767375 0.9743669 1.0575610 1.0902798 1.1211990 1.1590085 1.1734627 1.2104406 1.2626218 1.2905938 1.3896565 1.4011481 1.5531033 1.5742503 1.5767453 1.6033381 1.6071408 1.7477614 1.7615184 1.8049908 1.8673547 1.8761566 1.8836725 1.9648199 1.9875028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 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)) : 0.200 354.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 100.961 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.2 K= 0.36000 0.36000 0.13333 651 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512649 -3.5497975 -3.5432720 -3.5418423 -3.5400924 -3.5397648 -2.9734588 -2.9733925 -2.1784611 -2.1784317 -2.1781782 -2.1781494 -2.1773175 -2.1773123 -2.1771246 -2.1770996 -2.1759779 -2.1759542 -0.3938846 -0.3706297 0.0281360 0.0356866 0.1346331 0.1673287 0.1687469 0.2038499 0.2230988 0.2239767 0.2370778 0.2578191 0.3024857 0.3216053 0.3559737 0.3771532 0.4125788 0.4180079 0.6759509 0.6805192 0.7270608 0.7994294 0.9294339 1.0359200 1.1202102 1.1256227 1.1341869 1.1732957 1.2184615 1.2603271 1.3189549 1.3551729 1.4218318 1.5468340 1.5850191 1.5851877 1.6069150 1.6503908 1.7559017 1.7560817 1.8232799 1.8584620 1.8794002 1.8833595 1.9577847 1.9835053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1182.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 434.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 194.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.0 K= 0.36000 0.36000 0.20000 652 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512651 -3.5497974 -3.5432720 -3.5418423 -3.5400926 -3.5397647 -2.9734586 -2.9733926 -2.1784605 -2.1784328 -2.1781790 -2.1781501 -2.1773222 -2.1773093 -2.1771286 -2.1771034 -2.1759781 -2.1759508 -0.3931530 -0.3714273 0.0290233 0.0386677 0.1286157 0.1611399 0.1714697 0.2045817 0.2233202 0.2243317 0.2384310 0.2576397 0.3022941 0.3216034 0.3502446 0.3772713 0.4173278 0.4264348 0.6678297 0.6941519 0.7312872 0.8257701 0.8889313 1.0040774 1.0742631 1.1340213 1.1479540 1.1989445 1.2241778 1.2585533 1.3161214 1.3623768 1.4385527 1.5375033 1.5976761 1.6073914 1.6102220 1.7069156 1.7471604 1.7686865 1.8275331 1.8501795 1.8880734 1.8948584 1.9475977 1.9793621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1447.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 425.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 211.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.1, HORB = 0.0, DIAG = 1.9 K= 0.36000 0.36000 0.26667 653 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512652 -3.5497978 -3.5432721 -3.5418422 -3.5400927 -3.5397662 -2.9734584 -2.9733928 -2.1784628 -2.1784332 -2.1781861 -2.1781550 -2.1773309 -2.1773173 -2.1771489 -2.1771160 -2.1759953 -2.1759575 -0.3922413 -0.3724154 0.0301078 0.0424155 0.1226164 0.1538924 0.1736967 0.2053353 0.2237220 0.2246733 0.2398053 0.2573720 0.3020531 0.3216031 0.3449628 0.3774268 0.4215251 0.4368173 0.6548628 0.7184411 0.7397851 0.8493869 0.8575368 0.9748487 1.0259522 1.1231486 1.1499712 1.2290208 1.2350040 1.2571138 1.2997681 1.4067087 1.4462575 1.5269664 1.6040511 1.6180842 1.6491832 1.7282530 1.7683692 1.7833903 1.7929308 1.8825647 1.8926795 1.9080554 1.9358851 1.9802037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 175.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 206.745 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.952 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.7 K= 0.36000 0.36000 0.33333 654 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512653 -3.5497979 -3.5432721 -3.5418418 -3.5400931 -3.5397664 -2.9734582 -2.9733930 -2.1784703 -2.1784290 -2.1781839 -2.1781528 -2.1773262 -2.1773101 -2.1771468 -2.1771065 -2.1759959 -2.1759667 -0.3912757 -0.3734537 0.0312222 0.0464172 0.1173965 0.1466923 0.1753082 0.2059685 0.2241863 0.2250163 0.2409928 0.2570502 0.3017999 0.3216157 0.3407668 0.3775920 0.4247448 0.4476595 0.6433855 0.7475801 0.7504590 0.8255157 0.8759859 0.9554081 0.9782174 1.0997503 1.1540048 1.2327374 1.2335033 1.2555875 1.3323690 1.4480439 1.4504715 1.5171387 1.6042223 1.6363926 1.6949492 1.7008602 1.7674343 1.7989915 1.8159632 1.8848305 1.9058332 1.9226026 1.9279928 1.9788913 1.9942562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 243.701 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.869 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.36000 0.40000 655 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512648 -3.5497974 -3.5432712 -3.5418419 -3.5400928 -3.5397658 -2.9734580 -2.9733931 -2.1784656 -2.1784247 -2.1781818 -2.1781509 -2.1773080 -2.1773007 -2.1771359 -2.1771051 -2.1759848 -2.1759588 -0.3904350 -0.3743502 0.0321529 0.0499223 0.1135424 0.1407743 0.1763397 0.2064094 0.2245350 0.2253645 0.2418487 0.2567618 0.3015915 0.3216163 0.3379227 0.3777324 0.4268741 0.4569619 0.6345718 0.7608632 0.7793397 0.8064912 0.8824613 0.9339188 0.9577147 1.0707475 1.1581673 1.2194835 1.2374900 1.2538358 1.3818940 1.4476728 1.4849411 1.5095772 1.6046342 1.6402978 1.6816423 1.7369864 1.7525603 1.8178102 1.8185942 1.8833699 1.9003586 1.9165379 1.9666614 1.9867906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 450.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 132.719 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.9, HORB = 0.0, DIAG = 2.7 K= 0.36000 0.36000 0.46667 656 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512648 -3.5497962 -3.5432719 -3.5418420 -3.5400929 -3.5397658 -2.9734579 -2.9733932 -2.1784680 -2.1784346 -2.1781761 -2.1781447 -2.1773144 -2.1772944 -2.1771518 -2.1771145 -2.1760025 -2.1759898 -0.3899331 -0.3748832 0.0326877 0.0520233 0.1114915 0.1373805 0.1768355 0.2066258 0.2246953 0.2256180 0.2422877 0.2565846 0.3014700 0.3216140 0.3364915 0.3778094 0.4279290 0.4624529 0.6296591 0.7673603 0.7973249 0.8066973 0.8778929 0.9002700 0.9750057 1.0450257 1.1609997 1.2115839 1.2401920 1.2523360 1.4209101 1.4471240 1.4992576 1.5054684 1.6075783 1.6191913 1.6949540 1.7407510 1.7613131 1.7977472 1.8460172 1.8773151 1.8786274 1.9291194 1.9846967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 158.031 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 85.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.8 K= 0.36000 0.40000 0.00000 657 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512751 -3.5502093 -3.5428780 -3.5418429 -3.5400483 -3.5398091 -2.9734468 -2.9733985 -2.1784440 -2.1784249 -2.1781784 -2.1781419 -2.1773346 -2.1773153 -2.1771201 -2.1771012 -2.1759773 -2.1759694 -0.3871230 -0.3688672 0.0219373 0.0255481 0.1538455 0.1698079 0.1745782 0.2027885 0.2192711 0.2249847 0.2326681 0.2523381 0.3025139 0.3220192 0.3549445 0.3636502 0.4063759 0.4086539 0.6583044 0.6833827 0.7230194 0.7445163 1.0365481 1.0373382 1.1167477 1.1201781 1.1669249 1.2094108 1.2137635 1.2445037 1.3091885 1.3878878 1.4223527 1.5662291 1.5728259 1.5831107 1.5987816 1.6119691 1.7247977 1.7720349 1.8222502 1.8342300 1.8719439 1.9106827 1.9678919 1.9750745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 232.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.900 72.379 Mflops Seclr4(Backtransform (CPU)) : 0.070 81.192 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 4.9 K= 0.36000 0.40000 0.06667 658 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512740 -3.5502091 -3.5428786 -3.5418429 -3.5400476 -3.5398077 -2.9734468 -2.9733985 -2.1784464 -2.1784254 -2.1781848 -2.1781368 -2.1773257 -2.1773151 -2.1771127 -2.1771102 -2.1759627 -2.1759521 -0.3869991 -0.3689962 0.0222278 0.0261789 0.1510040 0.1709974 0.1735021 0.2031037 0.2192758 0.2251261 0.2330613 0.2522982 0.3024428 0.3220083 0.3532954 0.3636191 0.4080896 0.4104640 0.6615350 0.6803798 0.7199859 0.7553455 0.9914528 1.0583517 1.1143599 1.1391456 1.1588945 1.1873892 1.2294126 1.2525262 1.3134533 1.3753883 1.4301636 1.5740800 1.5796471 1.5874099 1.6011929 1.6134324 1.7253211 1.7699620 1.8239570 1.8385436 1.8718164 1.9129259 1.9636910 1.9754476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 427.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 156.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.36000 0.40000 0.13333 659 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512752 -3.5502091 -3.5428787 -3.5418427 -3.5400464 -3.5398085 -2.9734467 -2.9733986 -2.1784496 -2.1784259 -2.1781839 -2.1781383 -2.1773328 -2.1773177 -2.1771249 -2.1771179 -2.1759783 -2.1759580 -0.3866402 -0.3693724 0.0230692 0.0280162 0.1447813 0.1676357 0.1754857 0.2039082 0.2193141 0.2254664 0.2340630 0.2521605 0.3022437 0.3219824 0.3493135 0.3634996 0.4122533 0.4156455 0.6698126 0.6736276 0.7208895 0.7766608 0.9462718 1.0312865 1.1202024 1.1512754 1.1604444 1.1744856 1.2374876 1.2694913 1.3266810 1.3514703 1.4477728 1.5738218 1.5861121 1.6086375 1.6139203 1.6324936 1.7274933 1.7645535 1.8253371 1.8463605 1.8779027 1.9178079 1.9529655 1.9762054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 572.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 160.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.5, HORB = 0.0, DIAG = 2.2 K= 0.36000 0.40000 0.20000 660 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512754 -3.5502089 -3.5428786 -3.5418422 -3.5400463 -3.5398086 -2.9734466 -2.9733987 -2.1784473 -2.1784238 -2.1781820 -2.1781362 -2.1773220 -2.1773139 -2.1771270 -2.1771094 -2.1759782 -2.1759532 -0.3860806 -0.3699567 0.0243746 0.0308891 0.1375359 0.1609703 0.1783695 0.2049443 0.2194759 0.2258641 0.2353858 0.2519301 0.3019358 0.3219509 0.3446085 0.3633101 0.4172072 0.4234727 0.6623461 0.6866180 0.7285109 0.8019579 0.9047541 0.9962939 1.0761051 1.1437226 1.1682840 1.2119843 1.2409902 1.2819931 1.3240425 1.3621834 1.4635603 1.5657925 1.6056197 1.6191844 1.6232096 1.6867245 1.7311714 1.7572128 1.8151205 1.8564417 1.8974434 1.9195216 1.9396417 1.9802033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.180 1182.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 139.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.36000 0.40000 0.26667 661 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512754 -3.5502090 -3.5428793 -3.5418422 -3.5400461 -3.5398093 -2.9734464 -2.9733988 -2.1784502 -2.1784231 -2.1781829 -2.1781419 -2.1773162 -2.1773134 -2.1771312 -2.1771044 -2.1759823 -2.1759472 -0.3853838 -0.3706822 0.0259793 0.0344808 0.1304154 0.1532572 0.1805844 0.2059866 0.2198108 0.2261774 0.2367164 0.2516349 0.3015531 0.3219166 0.3402928 0.3630981 0.4217650 0.4327797 0.6539416 0.7055458 0.7418679 0.8286180 0.8687558 0.9633549 1.0290465 1.1165430 1.1740855 1.2330104 1.2616466 1.2873678 1.3206795 1.4026989 1.4721342 1.5560466 1.6136301 1.6367883 1.6523236 1.7262235 1.7449767 1.7544938 1.7966137 1.8672166 1.9098864 1.9184652 1.9372363 1.9841002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 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)) : 1.020 280.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.3 K= 0.36000 0.40000 0.33333 662 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512750 -3.5502090 -3.5428798 -3.5418419 -3.5400470 -3.5398097 -2.9734463 -2.9733989 -2.1784490 -2.1784225 -2.1781873 -2.1781544 -2.1773215 -2.1773032 -2.1771413 -2.1770998 -2.1759924 -2.1759639 -0.3846462 -0.3714470 0.0276370 0.0382883 0.1242191 0.1457263 0.1820991 0.2068704 0.2202985 0.2263349 0.2378479 0.2513205 0.3011659 0.3218889 0.3369081 0.3629046 0.4253573 0.4420540 0.6477007 0.7253199 0.7609561 0.8369230 0.8558881 0.9373921 0.9836959 1.0829862 1.1789406 1.2302024 1.2753139 1.2894388 1.3534102 1.4460014 1.4760648 1.5465581 1.6149222 1.6555413 1.6915622 1.7025715 1.7588106 1.7838046 1.7996626 1.8666906 1.8939293 1.9178245 1.9560778 1.9701436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 723.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 233.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.40000 0.40000 663 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512751 -3.5502088 -3.5428794 -3.5418422 -3.5400470 -3.5398097 -2.9734461 -2.9733990 -2.1784559 -2.1784312 -2.1781867 -2.1781630 -2.1773264 -2.1773185 -2.1771421 -2.1771098 -2.1759874 -2.1759766 -0.3840047 -0.3721098 0.0290320 0.0415919 0.1196252 0.1396256 0.1830264 0.2074910 0.2208217 0.2263479 0.2386605 0.2510571 0.3008385 0.3218627 0.3346403 0.3627603 0.4277763 0.4496169 0.6438612 0.7420504 0.7839276 0.8185285 0.8669331 0.9240369 0.9490392 1.0478121 1.1829267 1.2257457 1.2771863 1.2889367 1.4019282 1.4739201 1.4861506 1.5394105 1.6159349 1.6622654 1.6770753 1.7216144 1.7620537 1.7913495 1.8226470 1.8687842 1.8755368 1.9096179 1.9629707 1.9994773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 661.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 220.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.8 K= 0.36000 0.40000 0.46667 664 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512755 -3.5502105 -3.5428797 -3.5418431 -3.5400482 -3.5398104 -2.9734461 -2.9733991 -2.1784617 -2.1784445 -2.1781956 -2.1781820 -2.1773495 -2.1773374 -2.1771418 -2.1771198 -2.1760091 -2.1759982 -0.3836218 -0.3725050 0.0298360 0.0435548 0.1171725 0.1361638 0.1834594 0.2078020 0.2211627 0.2262987 0.2390769 0.2509012 0.3006512 0.3218486 0.3335084 0.3626802 0.4289820 0.4538803 0.6421267 0.7520549 0.7962932 0.8186672 0.8627553 0.9043718 0.9526689 1.0188464 1.1853816 1.2226770 1.2780988 1.2879102 1.4404555 1.4762603 1.5009095 1.5371299 1.6189852 1.6337178 1.6921025 1.7298428 1.7511702 1.8102210 1.8334586 1.8511006 1.8829208 1.9004326 1.9826504 1.9937293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 64 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)) : 1.190 243.229 Mflops Seclr4(Backtransform (CPU)) : 0.080 72.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.44000 0.00000 665 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512085 -3.5505614 -3.5425426 -3.5419141 -3.5400007 -3.5398559 -2.9734352 -2.9734059 -2.1784340 -2.1784246 -2.1781818 -2.1781461 -2.1773413 -2.1773255 -2.1771251 -2.1771153 -2.1759767 -2.1759684 -0.3805601 -0.3692983 0.0179278 0.0198283 0.1654558 0.1730133 0.1761975 0.1980211 0.2185745 0.2250666 0.2338869 0.2473207 0.3046831 0.3209657 0.3488356 0.3518058 0.4064917 0.4075889 0.6600814 0.6763979 0.7157725 0.7280989 1.0481436 1.0511920 1.1240069 1.1265920 1.1656361 1.2146580 1.2233810 1.2373362 1.3409099 1.3739598 1.4636715 1.5582078 1.5722963 1.5944157 1.6136212 1.6213169 1.6858780 1.7602702 1.8103105 1.8294705 1.9075506 1.9358633 1.9741054 1.9767064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 457.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 242.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 1.7 K= 0.36000 0.44000 0.06667 666 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512084 -3.5505612 -3.5425425 -3.5419145 -3.5399999 -3.5398551 -2.9734352 -2.9734059 -2.1784361 -2.1784229 -2.1781875 -2.1781512 -2.1773370 -2.1773199 -2.1771250 -2.1771091 -2.1759629 -2.1759618 -0.3804806 -0.3693752 0.0182961 0.0204094 0.1613488 0.1722791 0.1777605 0.1987944 0.2185603 0.2251845 0.2341466 0.2472726 0.3046160 0.3209388 0.3475527 0.3516584 0.4081914 0.4093570 0.6618718 0.6736659 0.7154248 0.7376052 1.0087791 1.0527776 1.1310624 1.1485926 1.1592700 1.2036202 1.2275114 1.2431923 1.3443607 1.3690564 1.4694142 1.5689698 1.5778350 1.5948897 1.6146141 1.6260039 1.6849906 1.7584380 1.8095530 1.8325378 1.9105364 1.9356876 1.9686947 1.9798715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 886.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 226.961 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.44000 0.13333 667 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512074 -3.5505612 -3.5425425 -3.5419143 -3.5399985 -3.5398541 -2.9734351 -2.9734060 -2.1784381 -2.1784231 -2.1781857 -2.1781447 -2.1773309 -2.1773169 -2.1771181 -2.1771133 -2.1759612 -2.1759587 -0.3802501 -0.3696005 0.0193696 0.0220993 0.1539488 0.1670826 0.1815761 0.2005249 0.2185240 0.2254804 0.2348362 0.2471334 0.3044225 0.3208778 0.3445002 0.3511341 0.4125124 0.4143145 0.6654430 0.6694684 0.7213239 0.7567704 0.9642425 1.0186976 1.1252677 1.1544085 1.1822341 1.1912259 1.2410933 1.2540883 1.3508130 1.3622599 1.4826074 1.5789384 1.5930049 1.6115511 1.6219615 1.6382147 1.6832702 1.7542476 1.8064267 1.8403845 1.9190190 1.9334419 1.9590283 1.9834535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 173.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 239.605 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.36000 0.44000 0.20000 668 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512084 -3.5505615 -3.5425422 -3.5419142 -3.5399987 -3.5398544 -2.9734350 -2.9734060 -2.1784414 -2.1784286 -2.1781905 -2.1781533 -2.1773367 -2.1773195 -2.1771268 -2.1771113 -2.1759754 -2.1759505 -0.3798915 -0.3699512 0.0210348 0.0247281 0.1458267 0.1597196 0.1847969 0.2024311 0.2185027 0.2258133 0.2357645 0.2469172 0.3041185 0.3207940 0.3409164 0.3503678 0.4178918 0.4215223 0.6608282 0.6773354 0.7343301 0.7803555 0.9223202 0.9803028 1.0861323 1.1328045 1.1906132 1.2266520 1.2442107 1.2852101 1.3493038 1.3724732 1.4946317 1.5785841 1.6124639 1.6267527 1.6415242 1.6718543 1.6846609 1.7500255 1.7983381 1.8519990 1.9184084 1.9341471 1.9494742 1.9850757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 276.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 141.851 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.1, HORB = 0.0, DIAG = 3.0 K= 0.36000 0.44000 0.26667 669 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512081 -3.5505614 -3.5425424 -3.5419141 -3.5399985 -3.5398550 -2.9734349 -2.9734061 -2.1784405 -2.1784255 -2.1781824 -2.1781510 -2.1773223 -2.1773096 -2.1771336 -2.1771022 -2.1759779 -2.1759485 -0.3794459 -0.3703881 0.0230897 0.0279964 0.1379128 0.1516206 0.1871390 0.2041688 0.2185322 0.2260674 0.2367268 0.2466765 0.3037469 0.3207090 0.3376351 0.3495704 0.4230874 0.4296902 0.6572491 0.6895526 0.7529082 0.8062675 0.8851960 0.9443908 1.0420722 1.0992052 1.1935608 1.2288039 1.2851942 1.3077231 1.3519821 1.3996797 1.5020962 1.5721378 1.6338726 1.6408601 1.6570954 1.6868857 1.7279578 1.7480139 1.7852719 1.8671250 1.8944364 1.9289493 1.9521201 1.9797928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 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)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1343.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 234.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.36000 0.44000 0.33333 670 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512084 -3.5505606 -3.5425425 -3.5419138 -3.5399986 -3.5398558 -2.9734348 -2.9734062 -2.1784420 -2.1784248 -2.1781802 -2.1781502 -2.1773337 -2.1773088 -2.1771361 -2.1771130 -2.1759873 -2.1759668 -0.3789755 -0.3708504 0.0252217 0.0314312 0.1309976 0.1439514 0.1887180 0.2055884 0.2186240 0.2261807 0.2375720 0.2464486 0.3033699 0.3206358 0.3350681 0.3488781 0.4273270 0.4374084 0.6563324 0.7038109 0.7752521 0.8306117 0.8559009 0.9150347 0.9987992 1.0612274 1.1965458 1.2258357 1.3096730 1.3186267 1.3779255 1.4379310 1.5070714 1.5646202 1.6401847 1.6541745 1.6701042 1.6961670 1.7501591 1.7772974 1.7818431 1.8628425 1.8813578 1.9134878 1.9473484 1.9776716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 759.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 326.443 Mflops Seclr4(Backtransform (CPU)) : 0.060 97.284 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.36000 0.44000 0.40000 671 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512085 -3.5505624 -3.5425431 -3.5419142 -3.5400001 -3.5398556 -2.9734348 -2.9734062 -2.1784476 -2.1784351 -2.1781893 -2.1781696 -2.1773433 -2.1773291 -2.1771456 -2.1771110 -2.1759909 -2.1759805 -0.3785669 -0.3712528 0.0270223 0.0343813 0.1258341 0.1378705 0.1896791 0.2065955 0.2187355 0.2261777 0.2381859 0.2462752 0.3030560 0.3205883 0.3333502 0.3483729 0.4302521 0.4433762 0.6574150 0.7177697 0.7963517 0.8332672 0.8498585 0.9014641 0.9612581 1.0237371 1.1991118 1.2234568 1.3151878 1.3215416 1.4222303 1.4743568 1.5106485 1.5593986 1.6389191 1.6632363 1.6678689 1.6897420 1.7641035 1.7847706 1.8166145 1.8503730 1.8714002 1.9091471 1.9442909 1.9821674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 752.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 268.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.44000 0.46667 672 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512091 -3.5505631 -3.5425431 -3.5419144 -3.5400011 -3.5398568 -2.9734347 -2.9734063 -2.1784533 -2.1784401 -2.1781961 -2.1781772 -2.1773761 -2.1773497 -2.1771323 -2.1771267 -2.1760091 -2.1760056 -0.3783234 -0.3714937 0.0280671 0.0361190 0.1230638 0.1344691 0.1901315 0.2071167 0.2188203 0.2261399 0.2385035 0.2461799 0.3028793 0.3205616 0.3324975 0.3481088 0.4317281 0.4466241 0.6588120 0.7272026 0.8025916 0.8378489 0.8461465 0.9035969 0.9421297 0.9941845 1.2006938 1.2220503 1.3168855 1.3213267 1.4585560 1.4958433 1.5097405 1.5597826 1.6348531 1.6469757 1.6762057 1.6864429 1.7556987 1.8009952 1.8398897 1.8485190 1.8691615 1.8909061 1.9611224 1.9918791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 246.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.36000 0.48000 0.00000 673 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510658 -3.5508482 -3.5422678 -3.5420565 -3.5399521 -3.5399039 -2.9734244 -2.9734146 -2.1784315 -2.1784296 -2.1781979 -2.1781590 -2.1773315 -2.1773301 -2.1771340 -2.1771296 -2.1759841 -2.1759714 -0.3752210 -0.3714123 0.0159878 0.0165703 0.1732002 0.1743154 0.1804959 0.1895809 0.2207641 0.2233991 0.2376689 0.2424678 0.3098884 0.3165810 0.3451523 0.3453483 0.4067115 0.4070325 0.6646685 0.6703754 0.7134983 0.7174499 1.0565947 1.0583534 1.1250891 1.1263305 1.1762515 1.1945681 1.2333191 1.2421018 1.3593001 1.3668154 1.5133328 1.5511426 1.5724285 1.5858565 1.6112112 1.6160649 1.6873610 1.7197244 1.8213394 1.8295590 1.9395243 1.9453254 1.9791665 1.9830918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.570 139.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 73.269 Mflops Seclr4(Backtransform (CPU)) : 0.310 18.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 5.9 K= 0.36000 0.48000 0.06667 674 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510657 -3.5508487 -3.5422677 -3.5420568 -3.5399514 -3.5399031 -2.9734244 -2.9734146 -2.1784368 -2.1784349 -2.1781967 -2.1781627 -2.1773386 -2.1773335 -2.1771228 -2.1771200 -2.1759757 -2.1759639 -0.3751911 -0.3714355 0.0164318 0.0170869 0.1685925 0.1717015 0.1835311 0.1912358 0.2207822 0.2234756 0.2377681 0.2424552 0.3098499 0.3165618 0.3442289 0.3449459 0.4084307 0.4087743 0.6645095 0.6685288 0.7168197 0.7244318 1.0257526 1.0411297 1.1397904 1.1464031 1.1762835 1.1994039 1.2249373 1.2390237 1.3627762 1.3686606 1.5183134 1.5604403 1.5753452 1.5869084 1.6137928 1.6212665 1.6862614 1.7184106 1.8211597 1.8308570 1.9406281 1.9450239 1.9760636 1.9825731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 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)) : 4.000 71.282 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 4.3 K= 0.36000 0.48000 0.13333 675 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510650 -3.5508485 -3.5422673 -3.5420566 -3.5399501 -3.5399017 -2.9734244 -2.9734146 -2.1784319 -2.1784305 -2.1781900 -2.1781618 -2.1773269 -2.1773208 -2.1771150 -2.1771116 -2.1759647 -2.1759527 -0.3751044 -0.3715034 0.0177214 0.0185861 0.1609304 0.1651378 0.1876270 0.1942395 0.2208230 0.2236645 0.2380421 0.2424270 0.3097448 0.3165122 0.3421272 0.3436945 0.4129543 0.4135148 0.6643977 0.6660888 0.7281871 0.7403562 0.9829549 1.0016287 1.1344269 1.1450711 1.2060582 1.2123418 1.2289115 1.2325735 1.3686283 1.3728404 1.5284893 1.5770072 1.5853107 1.5972407 1.6245352 1.6345829 1.6839800 1.7156889 1.8202043 1.8344419 1.9400831 1.9451380 1.9682267 1.9797443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 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) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 336.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 64.743 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 5.2 K= 0.36000 0.48000 0.20000 676 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510641 -3.5508484 -3.5422671 -3.5420567 -3.5399502 -3.5399015 -2.9734243 -2.9734146 -2.1784319 -2.1784270 -2.1781744 -2.1781563 -2.1773144 -2.1773124 -2.1771194 -2.1771050 -2.1759590 -2.1759520 -0.3749714 -0.3716109 0.0197249 0.0209142 0.1524925 0.1570617 0.1909040 0.1970134 0.2208443 0.2238643 0.2384359 0.2423956 0.3095741 0.3164327 0.3395938 0.3420656 0.4189087 0.4200889 0.6631983 0.6689861 0.7458720 0.7614839 0.9412781 0.9610226 1.1007926 1.1171401 1.2091240 1.2235801 1.2559292 1.2730067 1.3721166 1.3802155 1.5363939 1.5798963 1.6049583 1.6159662 1.6487167 1.6556605 1.6863079 1.7151697 1.8169631 1.8396860 1.9291566 1.9449442 1.9573906 1.9742632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 377.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 129.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.8 K= 0.36000 0.48000 0.26667 677 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510656 -3.5508476 -3.5422672 -3.5420564 -3.5399499 -3.5399020 -2.9734243 -2.9734146 -2.1784373 -2.1784314 -2.1781774 -2.1781620 -2.1773278 -2.1773146 -2.1771262 -2.1771216 -2.1759728 -2.1759632 -0.3748073 -0.3717461 0.0221994 0.0237946 0.1441500 0.1486940 0.1933304 0.1992557 0.2208262 0.2239795 0.2388816 0.2423855 0.3093592 0.3163458 0.3372228 0.3404733 0.4249456 0.4271467 0.6645868 0.6755368 0.7678937 0.7858416 0.9037168 0.9237507 1.0596489 1.0792833 1.2087622 1.2205206 1.3016845 1.3110154 1.3794730 1.3947366 1.5419139 1.5797642 1.6163718 1.6303964 1.6670733 1.6760983 1.7165972 1.7251447 1.8096653 1.8440498 1.9085059 1.9342243 1.9476870 1.9658450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 568.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 266.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.48000 0.33333 678 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510654 -3.5508489 -3.5422667 -3.5420561 -3.5399505 -3.5399029 -2.9734242 -2.9734146 -2.1784369 -2.1784305 -2.1781758 -2.1781664 -2.1773405 -2.1773148 -2.1771314 -2.1771132 -2.1759809 -2.1759685 -0.3746350 -0.3718904 0.0247736 0.0268043 0.1367450 0.1410498 0.1950324 0.2009538 0.2207707 0.2239983 0.2392969 0.2424014 0.3091383 0.3162662 0.3353315 0.3391610 0.4300974 0.4334603 0.6688682 0.6848469 0.7919106 0.8106526 0.8731983 0.8932483 1.0177335 1.0389057 1.2094618 1.2190580 1.3289872 1.3323255 1.4037599 1.4243957 1.5467485 1.5781089 1.6226637 1.6345165 1.6686569 1.6877711 1.7534978 1.7647446 1.7992311 1.8364973 1.8950580 1.9180261 1.9379557 1.9547744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 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 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 730.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 213.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.36000 0.48000 0.40000 679 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510657 -3.5508495 -3.5422669 -3.5420564 -3.5399518 -3.5399029 -2.9734242 -2.9734146 -2.1784424 -2.1784356 -2.1781796 -2.1781690 -2.1773389 -2.1773285 -2.1771287 -2.1771104 -2.1759877 -2.1759796 -0.3744865 -0.3720174 0.0269578 0.0293712 0.1311372 0.1351354 0.1961126 0.2021022 0.2207113 0.2239523 0.2396217 0.2424279 0.3089516 0.3162024 0.3340447 0.3382344 0.4337654 0.4381294 0.6746444 0.6949623 0.8110375 0.8271589 0.8571242 0.8782739 0.9794525 1.0006180 1.2103927 1.2183376 1.3370814 1.3393550 1.4430709 1.4615667 1.5496997 1.5761451 1.6260609 1.6346744 1.6662713 1.6797402 1.7791067 1.7896570 1.8098185 1.8271596 1.8888661 1.9048269 1.9357807 1.9516102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 570.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 292.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 101.272 Mflops Seclr4(Backtransform (CPU)) : 0.100 58.758 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.6, HORB = 0.0, DIAG = 3.9 K= 0.36000 0.48000 0.46667 680 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510662 -3.5508496 -3.5422665 -3.5420566 -3.5399526 -3.5399043 -2.9734242 -2.9734146 -2.1784409 -2.1784371 -2.1781718 -2.1781711 -2.1773516 -2.1773493 -2.1771254 -2.1771253 -2.1760070 -2.1760037 -0.3743987 -0.3720940 0.0282300 0.0308726 0.1280952 0.1318792 0.1966394 0.2026888 0.2206725 0.2239034 0.2397952 0.2424462 0.3088479 0.3161650 0.3333972 0.3377607 0.4356476 0.4405941 0.6790292 0.7021139 0.8135744 0.8274620 0.8625695 0.8853204 0.9528339 0.9717971 1.2110274 1.2180036 1.3392585 1.3405750 1.4749717 1.4880713 1.5481609 1.5758859 1.6252908 1.6419929 1.6568750 1.6641782 1.7720828 1.7909500 1.8435156 1.8503146 1.8687405 1.8832351 1.9505303 1.9629301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 211.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 95.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.6, HORB = 0.0, DIAG = 4.1 K= 0.40000 0.40000 0.00000 681 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5513494 -3.5505768 -3.5425297 -3.5417780 -3.5400146 -3.5398396 -2.9734372 -2.9734022 -2.1784299 -2.1784244 -2.1781802 -2.1781410 -2.1773561 -2.1773225 -2.1771049 -2.1770989 -2.1759730 -2.1759678 -0.3804243 -0.3668522 0.0165977 0.0188642 0.1655454 0.1736918 0.1758080 0.2068747 0.2172807 0.2257964 0.2260740 0.2466565 0.3022550 0.3229317 0.3469632 0.3509878 0.4055480 0.4068365 0.6521159 0.6730072 0.7123900 0.7263583 1.0478234 1.0515886 1.1304982 1.1427536 1.2043747 1.2069014 1.2105107 1.2747856 1.2948706 1.3681700 1.4502901 1.5556498 1.5872072 1.6084514 1.6125059 1.6137069 1.7291675 1.7793153 1.8369153 1.8506762 1.8580455 1.8944905 1.9387300 1.9656120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 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)) : 2.800 100.814 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.3, HORB = 0.0, DIAG = 3.0 K= 0.40000 0.40000 0.06667 682 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513510 -3.5505765 -3.5425304 -3.5417780 -3.5400138 -3.5398397 -2.9734372 -2.9734022 -2.1784355 -2.1784141 -2.1781751 -2.1781457 -2.1773346 -2.1773239 -2.1771209 -2.1771117 -2.1759604 -2.1759475 -0.3803318 -0.3669488 0.0169898 0.0195160 0.1610965 0.1739690 0.1768654 0.2070343 0.2172760 0.2259623 0.2266264 0.2465999 0.3021037 0.3229317 0.3456309 0.3507864 0.4071315 0.4085875 0.6556972 0.6703666 0.7103735 0.7360172 1.0074842 1.0613802 1.1390486 1.1603595 1.1673207 1.1981380 1.2386823 1.2838926 1.2980007 1.3608694 1.4568680 1.5699345 1.5887449 1.6087665 1.6123336 1.6173471 1.7285184 1.7764534 1.8348381 1.8542149 1.8603947 1.9004002 1.9376660 1.9648611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 360.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 158.492 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.9, HORB = 0.0, DIAG = 2.4 K= 0.40000 0.40000 0.13333 683 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513513 -3.5505765 -3.5425304 -3.5417779 -3.5400128 -3.5398399 -2.9734371 -2.9734023 -2.1784374 -2.1784133 -2.1781757 -2.1781458 -2.1773365 -2.1773264 -2.1771257 -2.1771230 -2.1759708 -2.1759483 -0.3800623 -0.3672306 0.0181332 0.0214188 0.1533020 0.1688882 0.1810697 0.2074902 0.2172748 0.2264005 0.2279995 0.2464314 0.3016768 0.3229304 0.3423859 0.3502518 0.4110872 0.4135051 0.6644342 0.6663279 0.7119343 0.7552795 0.9626427 1.0333751 1.1195322 1.1645400 1.1825889 1.1932140 1.2556548 1.3052278 1.3089944 1.3469046 1.4733279 1.5960408 1.5971106 1.6110101 1.6143563 1.6314125 1.7278853 1.7686472 1.8291191 1.8623369 1.8661798 1.9172686 1.9343371 1.9638873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.500 140.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 73.524 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.220 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 5.4 K= 0.40000 0.40000 0.20000 684 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513516 -3.5505763 -3.5425303 -3.5417770 -3.5400125 -3.5398402 -2.9734370 -2.9734023 -2.1784335 -2.1784104 -2.1781730 -2.1781410 -2.1773223 -2.1773206 -2.1771263 -2.1771162 -2.1759707 -2.1759605 -0.3796424 -0.3676685 0.0199090 0.0243976 0.1447879 0.1615888 0.1843191 0.2081902 0.2173422 0.2269168 0.2296942 0.2461641 0.3010326 0.3229467 0.3385504 0.3495423 0.4159170 0.4206757 0.6586685 0.6836196 0.7182900 0.7789568 0.9204330 0.9983266 1.0691465 1.1373324 1.2022455 1.2337420 1.2646562 1.3116796 1.3270623 1.3553156 1.4905792 1.6028262 1.6053585 1.6173445 1.6315479 1.6716104 1.7296346 1.7561698 1.8205843 1.8693421 1.8723032 1.9297735 1.9428193 1.9664588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2316.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 166.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.830 72.595 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 5.1 K= 0.40000 0.40000 0.26667 685 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513511 -3.5505765 -3.5425294 -3.5417775 -3.5400125 -3.5398396 -2.9734369 -2.9734024 -2.1784363 -2.1784088 -2.1781733 -2.1781398 -2.1773194 -2.1773040 -2.1771315 -2.1771099 -2.1759699 -2.1759394 -0.3791188 -0.3682120 0.0221017 0.0281247 0.1364796 0.1532814 0.1865912 0.2090140 0.2175286 0.2273387 0.2313090 0.2458444 0.3002624 0.3229425 0.3350986 0.3488119 0.4204478 0.4288379 0.6550629 0.7068515 0.7279935 0.8051521 0.8828309 0.9650357 1.0187039 1.1006003 1.2102377 1.2704965 1.2744314 1.3151161 1.3325448 1.3986736 1.5013903 1.5992735 1.6029371 1.6478235 1.6508182 1.7250386 1.7354562 1.7367322 1.8117982 1.8658449 1.8749522 1.9295828 1.9731492 1.9787847 1.9872893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 610.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 82.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 3.9 K= 0.40000 0.40000 0.33333 686 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513515 -3.5505761 -3.5425301 -3.5417775 -3.5400131 -3.5398410 -2.9734368 -2.9734025 -2.1784392 -2.1784253 -2.1781666 -2.1781575 -2.1773295 -2.1773251 -2.1771302 -2.1770993 -2.1759838 -2.1759638 -0.3785647 -0.3687857 0.0243831 0.0320787 0.1291890 0.1452320 0.1880705 0.2097825 0.2178508 0.2275668 0.2326022 0.2455251 0.2995048 0.3229472 0.3324463 0.3481653 0.4240502 0.4365875 0.6541179 0.7348088 0.7395676 0.8306151 0.8524370 0.9376309 0.9701733 1.0611137 1.2162548 1.2750429 1.2832083 1.3160428 1.3707287 1.4448028 1.5065140 1.5917440 1.6029630 1.6633356 1.6894586 1.7079495 1.7488930 1.7709921 1.8102931 1.8499331 1.8723609 1.9323633 1.9516172 1.9965396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 209.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 276.923 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.0, HORB = 0.0, DIAG = 2.1 K= 0.40000 0.40000 0.40000 687 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513514 -3.5505778 -3.5425302 -3.5417775 -3.5400135 -3.5398412 -2.9734367 -2.9734025 -2.1784429 -2.1784272 -2.1781824 -2.1781578 -2.1773441 -2.1773164 -2.1771490 -2.1771156 -2.1759833 -2.1759726 -0.3780822 -0.3692840 0.0263184 0.0355133 0.1237120 0.1387528 0.1889530 0.2103525 0.2182134 0.2276164 0.2335002 0.2452746 0.2989080 0.3229445 0.3307145 0.3476945 0.4264991 0.4426072 0.6551551 0.7508053 0.7650694 0.8265364 0.8540756 0.9232339 0.9262042 1.0228981 1.2206972 1.2785353 1.2796974 1.3156148 1.4200672 1.4842893 1.5089088 1.5852252 1.6042441 1.6641941 1.6860872 1.7143905 1.7711934 1.7791541 1.8304201 1.8462756 1.8649330 1.9047855 1.9583235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 151.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 116.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 4.1 K= 0.40000 0.40000 0.46667 688 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513514 -3.5505784 -3.5425313 -3.5417777 -3.5400150 -3.5398423 -2.9734367 -2.9734026 -2.1784484 -2.1784312 -2.1781830 -2.1781811 -2.1773830 -2.1773371 -2.1771322 -2.1771232 -2.1760075 -2.1760034 -0.3777938 -0.3695815 0.0274456 0.0375551 0.1207536 0.1350943 0.1893587 0.2106472 0.2184704 0.2275909 0.2339424 0.2451343 0.2985798 0.3229389 0.3298669 0.3474438 0.4277224 0.4458883 0.6565118 0.7581234 0.7902561 0.8149357 0.8598536 0.8941744 0.9283522 0.9929825 1.2232103 1.2766197 1.2805394 1.3149859 1.4582159 1.5055461 1.5099731 1.5814337 1.6082191 1.6373344 1.6950588 1.7229205 1.7501571 1.8187374 1.8403959 1.8500828 1.8616851 1.8811835 1.9724158 1.9839265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 3.780 58.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 87.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 7.2 K= 0.40000 0.44000 0.00000 689 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513492 -3.5508791 -3.5422440 -3.5417872 -3.5399798 -3.5398749 -2.9734283 -2.9734070 -2.1784220 -2.1784161 -2.1781906 -2.1781509 -2.1773474 -2.1773373 -2.1771364 -2.1771280 -2.1759764 -2.1759681 -0.3746654 -0.3662870 0.0125957 0.0137848 0.1757395 0.1759439 0.1777148 0.2045659 0.2185765 0.2251746 0.2256841 0.2420332 0.3039657 0.3224834 0.3394348 0.3406296 0.4052847 0.4059201 0.6507375 0.6647434 0.7053323 0.7128674 1.0577631 1.0622280 1.1396848 1.1539998 1.2085208 1.2100040 1.2317920 1.2553767 1.3251701 1.3551834 1.4856969 1.5528612 1.5903707 1.6040068 1.6219656 1.6240913 1.7216953 1.7841785 1.8092247 1.8499628 1.8803494 1.8960340 1.9433786 1.9803862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.610 81.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 113.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 5.2 K= 0.40000 0.44000 0.06667 690 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513482 -3.5508789 -3.5422435 -3.5417872 -3.5399790 -3.5398724 -2.9734283 -2.9734070 -2.1784263 -2.1784141 -2.1781903 -2.1781468 -2.1773483 -2.1773288 -2.1771178 -2.1771143 -2.1759648 -2.1759538 -0.3746073 -0.3663468 0.0130713 0.0144235 0.1689040 0.1745481 0.1824258 0.2049734 0.2185958 0.2253812 0.2260892 0.2419609 0.3037630 0.3224751 0.3389824 0.3397295 0.4068512 0.4076053 0.6537899 0.6631730 0.7050153 0.7206630 1.0234592 1.0593031 1.1530598 1.1633294 1.1781752 1.2142798 1.2459007 1.2654088 1.3293954 1.3551104 1.4910422 1.5633951 1.5920252 1.6039471 1.6227740 1.6283780 1.7196855 1.7816948 1.8087470 1.8524293 1.8808351 1.8985532 1.9459816 1.9792260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 712.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.040 70.577 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.4 K= 0.40000 0.44000 0.13333 691 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513494 -3.5508789 -3.5422435 -3.5417870 -3.5399776 -3.5398731 -2.9734282 -2.9734071 -2.1784321 -2.1784187 -2.1781897 -2.1781540 -2.1773485 -2.1773313 -2.1771177 -2.1771160 -2.1759603 -2.1759481 -0.3744405 -0.3665220 0.0144524 0.0162784 0.1604041 0.1689374 0.1868958 0.2059337 0.2186041 0.2258896 0.2271283 0.2417472 0.3031718 0.3224554 0.3370691 0.3382311 0.4108098 0.4122304 0.6600673 0.6630173 0.7091301 0.7370682 0.9799053 1.0272163 1.1212240 1.1549317 1.2056804 1.2193570 1.2629965 1.2873909 1.3401884 1.3551958 1.5049319 1.5862965 1.6012702 1.6056393 1.6273949 1.6391921 1.7146388 1.7750948 1.8073761 1.8586352 1.8822527 1.9023564 1.9548027 1.9768880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 319.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 105.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 3.4 K= 0.40000 0.44000 0.20000 692 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513492 -3.5508790 -3.5422434 -3.5417870 -3.5399780 -3.5398731 -2.9734281 -2.9734071 -2.1784301 -2.1784175 -2.1781838 -2.1781536 -2.1773367 -2.1773299 -2.1771317 -2.1771176 -2.1759702 -2.1759455 -0.3741798 -0.3667945 0.0166003 0.0191771 0.1512871 0.1611087 0.1901425 0.2071006 0.2185447 0.2265035 0.2284860 0.2414296 0.3022946 0.3224157 0.3342846 0.3368962 0.4157971 0.4187279 0.6587762 0.6772238 0.7184302 0.7583962 0.9376632 0.9899890 1.0723628 1.1205181 1.2287380 1.2574039 1.2717813 1.3171475 1.3490513 1.3638510 1.5202234 1.5953372 1.6143300 1.6267557 1.6366060 1.6635888 1.7092003 1.7651895 1.8056424 1.8654823 1.8811681 1.9038374 1.9684006 1.9771850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1397.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 218.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 124.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.269 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.1, HORB = 0.0, DIAG = 3.3 K= 0.40000 0.44000 0.26667 693 MATRIX SIZE 594 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513489 -3.5508784 -3.5422430 -3.5417866 -3.5399772 -3.5398728 -2.9734281 -2.9734071 -2.1784295 -2.1784184 -2.1781711 -2.1781597 -2.1773246 -2.1773136 -2.1771209 -2.1771009 -2.1759686 -2.1759443 -0.3738550 -0.3671327 0.0192634 0.0227953 0.1423165 0.1524002 0.1924017 0.2083051 0.2184357 0.2270111 0.2298320 0.2410805 0.3012797 0.3223797 0.3317928 0.3356013 0.4206038 0.4257991 0.6602034 0.6954457 0.7326377 0.7830679 0.8992521 0.9543454 1.0233452 1.0793782 1.2367201 1.2738557 1.3051878 1.3363182 1.3565880 1.3956698 1.5304139 1.5943282 1.6277593 1.6423553 1.6591919 1.7020143 1.7122884 1.7513680 1.8052722 1.8615923 1.8759904 1.9077758 1.9683167 1.9908129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.960 108.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 345.978 Mflops Seclr4(Backtransform (CPU)) : 0.170 33.544 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 3.0 K= 0.40000 0.44000 0.33333 694 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513494 -3.5508795 -3.5422431 -3.5417866 -3.5399777 -3.5398743 -2.9734280 -2.9734072 -2.1784299 -2.1784202 -2.1781643 -2.1781615 -2.1773423 -2.1773208 -2.1771318 -2.1771044 -2.1759714 -2.1759572 -0.3735112 -0.3674901 0.0220454 0.0266186 0.1343549 0.1440968 0.1939017 0.2094131 0.2183112 0.2273051 0.2309419 0.2407652 0.3003163 0.3223336 0.3299184 0.3345017 0.4245029 0.4321937 0.6644453 0.7149329 0.7518985 0.8090986 0.8667074 0.9232658 0.9769292 1.0374332 1.2420643 1.2760604 1.3240930 1.3429072 1.3900107 1.4393262 1.5360838 1.5919342 1.6311308 1.6518446 1.6836887 1.7110302 1.7403624 1.7566685 1.8086256 1.8368405 1.8745777 1.9122810 1.9579702 1.9915802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 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 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 344.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 78.332 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 4.3 K= 0.40000 0.44000 0.40000 695 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513496 -3.5508798 -3.5422424 -3.5417868 -3.5399793 -3.5398739 -2.9734279 -2.9734072 -2.1784315 -2.1784187 -2.1781618 -2.1781523 -2.1773445 -2.1773323 -2.1771176 -2.1771128 -2.1759835 -2.1759699 -0.3732116 -0.3678005 0.0244191 0.0299246 0.1283133 0.1374898 0.1948163 0.2102845 0.2182249 0.2274020 0.2317229 0.2405372 0.2995758 0.3222886 0.3287277 0.3337174 0.4271890 0.4369586 0.6701384 0.7320197 0.7750534 0.8305009 0.8442113 0.9005391 0.9373355 0.9983185 1.2457339 1.2770190 1.3262019 1.3445094 1.4372970 1.4799748 1.5392447 1.5905396 1.6305798 1.6511352 1.6894658 1.7014839 1.7625852 1.7855286 1.8168347 1.8243447 1.8699199 1.9033051 1.9563795 1.9883604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 173.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 132.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.476 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.5 K= 0.40000 0.44000 0.46667 696 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513494 -3.5508803 -3.5422427 -3.5417863 -3.5399802 -3.5398755 -2.9734279 -2.9734072 -2.1784354 -2.1784167 -2.1781644 -2.1781472 -2.1773644 -2.1773438 -2.1771292 -2.1771227 -2.1760016 -2.1759944 -0.3730322 -0.3679863 0.0258075 0.0318812 0.1250268 0.1337871 0.1952526 0.2107642 0.2181847 0.2274039 0.2321149 0.2404234 0.2991766 0.3222629 0.3281379 0.3333124 0.4285379 0.4394813 0.6744501 0.7425406 0.7945140 0.8287055 0.8447028 0.8883930 0.9173060 0.9688890 1.2477039 1.2773074 1.3260535 1.3446834 1.4736691 1.5044140 1.5401168 1.5916028 1.6290398 1.6385409 1.6919052 1.6943824 1.7540651 1.8119908 1.8263865 1.8443873 1.8628247 1.8821952 1.9646709 1.9854051 1.9974624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 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) : 0.4 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.4 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)) : 0.360 612.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 82.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 4.0 K= 0.40000 0.48000 0.00000 697 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512689 -3.5511114 -3.5420217 -3.5418683 -3.5399445 -3.5399094 -2.9734202 -2.9734130 -2.1784206 -2.1784204 -2.1781721 -2.1781622 -2.1773536 -2.1773514 -2.1771343 -2.1771329 -2.1759716 -2.1759689 -0.3702277 -0.3673932 0.0105701 0.0109327 0.1769006 0.1769576 0.1873932 0.1967987 0.2207782 0.2231351 0.2311359 0.2371992 0.3091254 0.3170690 0.3346131 0.3362501 0.4053030 0.4054884 0.6531287 0.6580899 0.7025510 0.7048733 1.0649214 1.0669639 1.1465564 1.1525884 1.2179186 1.2226848 1.2344329 1.2344530 1.3446577 1.3507606 1.5267902 1.5538941 1.5883031 1.5919408 1.6164991 1.6181996 1.7300376 1.7562839 1.8230450 1.8471451 1.8890645 1.8939692 1.9698259 1.9853446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 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)) : 0.240 300.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 131.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 175.610 Mflops Seclr4(Backtransform (CPU)) : 0.600 9.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 4.1 K= 0.40000 0.48000 0.06667 698 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512688 -3.5511111 -3.5420215 -3.5418683 -3.5399437 -3.5399085 -2.9734201 -2.9734130 -2.1784201 -2.1784151 -2.1781680 -2.1781565 -2.1773467 -2.1773359 -2.1771309 -2.1771216 -2.1759631 -2.1759586 -0.3702085 -0.3674139 0.0111126 0.0115308 0.1729809 0.1744001 0.1897190 0.1978351 0.2209503 0.2233464 0.2311989 0.2371373 0.3089351 0.3169694 0.3340933 0.3355669 0.4068778 0.4071107 0.6548789 0.6581176 0.7047470 0.7100262 1.0385569 1.0512221 1.1568916 1.1607553 1.1998219 1.2192439 1.2420758 1.2523981 1.3498327 1.3560234 1.5317644 1.5614822 1.5889997 1.5921512 1.6178684 1.6228015 1.7283212 1.7549429 1.8225507 1.8479299 1.8898612 1.8960504 1.9699971 1.9828920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 3.3 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 325.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 237.209 Mflops Seclr4(Backtransform (CPU)) : 0.130 43.719 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.5, HORB = 0.0, DIAG = 2.0 K= 0.40000 0.48000 0.13333 699 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512678 -3.5511108 -3.5420219 -3.5418681 -3.5399423 -3.5399069 -2.9734201 -2.9734130 -2.1784269 -2.1784130 -2.1781866 -2.1781516 -2.1773434 -2.1773251 -2.1771114 -2.1771081 -2.1759528 -2.1759465 -0.3701529 -0.3674744 0.0126905 0.0132700 0.1652575 0.1678946 0.1931729 0.1998958 0.2213430 0.2238782 0.2313945 0.2369726 0.3083824 0.3166795 0.3327793 0.3338738 0.4109987 0.4114598 0.6589660 0.6603415 0.7129819 0.7226770 0.9974632 1.0140615 1.1296109 1.1419033 1.2272858 1.2371461 1.2571689 1.2678063 1.3615329 1.3661607 1.5442121 1.5815487 1.5905099 1.5970335 1.6249723 1.6335038 1.7235464 1.7513161 1.8213206 1.8501792 1.8916418 1.9004683 1.9698897 1.9764806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 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 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 423.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 116.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.449 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 3.0 K= 0.40000 0.48000 0.20000 700 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512687 -3.5511102 -3.5420212 -3.5418687 -3.5399420 -3.5399074 -2.9734201 -2.9734130 -2.1784243 -2.1784206 -2.1781717 -2.1781683 -2.1773355 -2.1773287 -2.1771127 -2.1771071 -2.1759556 -2.1759502 -0.3700668 -0.3675692 0.0151471 0.0159811 0.1562458 0.1594381 0.1959710 0.2019079 0.2217084 0.2244771 0.2317448 0.2367575 0.3075514 0.3162234 0.3311894 0.3318862 0.4163489 0.4173394 0.6624873 0.6691291 0.7270197 0.7408416 0.9559352 0.9742008 1.0848633 1.1019425 1.2487688 1.2635954 1.2804210 1.3012736 1.3718011 1.3772979 1.5559833 1.5895676 1.6048662 1.6131714 1.6422171 1.6527305 1.7170822 1.7462121 1.8194842 1.8527074 1.8913204 1.9044996 1.9652229 1.9713797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.3 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1404.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 288.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.950 47.203 Mflops Seclr4(Backtransform (CPU)) : 0.120 47.203 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.6, HORB = 0.0, DIAG = 6.9 K= 0.40000 0.48000 0.26667 701 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512687 -3.5511113 -3.5420210 -3.5418683 -3.5399425 -3.5399070 -2.9734200 -2.9734130 -2.1784261 -2.1784143 -2.1781699 -2.1781640 -2.1773286 -2.1773206 -2.1771246 -2.1771139 -2.1759585 -2.1759402 -0.3699592 -0.3676870 0.0181972 0.0193547 0.1470757 0.1504132 0.1980537 0.2036044 0.2218753 0.2249445 0.2322100 0.2365803 0.3065939 0.3156621 0.3297318 0.3301429 0.4216925 0.4234420 0.6690623 0.6811539 0.7460420 0.7631751 0.9174155 0.9364837 1.0384048 1.0579254 1.2552856 1.2677476 1.3260320 1.3385057 1.3824921 1.3947205 1.5627758 1.5890825 1.6204254 1.6271015 1.6739317 1.6841434 1.7145274 1.7407471 1.8158190 1.8488236 1.8879799 1.9061511 1.9564429 1.9699151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.870 55.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.560 80.093 Mflops Seclr4(Backtransform (CPU)) : 0.040 143.042 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.5, HORB = 0.0, DIAG = 7.5 K= 0.40000 0.48000 0.33333 702 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512690 -3.5511116 -3.5420213 -3.5418683 -3.5399429 -3.5399085 -2.9734200 -2.9734130 -2.1784285 -2.1784182 -2.1781682 -2.1781581 -2.1773468 -2.1773253 -2.1771188 -2.1771175 -2.1759702 -2.1759594 -0.3698452 -0.3678110 0.0213964 0.0229059 0.1387726 0.1420198 0.1995378 0.2049542 0.2218567 0.2251785 0.2326863 0.2364722 0.3056790 0.3150905 0.3285993 0.3288644 0.4261597 0.4287410 0.6783048 0.6952789 0.7688246 0.7880514 0.8841084 0.9034277 0.9938676 1.0145968 1.2590513 1.2700237 1.3509931 1.3570643 1.4114133 1.4290153 1.5669783 1.5880028 1.6300370 1.6341721 1.6906084 1.7046939 1.7418354 1.7473657 1.8083442 1.8288228 1.8882257 1.9037255 1.9539356 1.9683821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1028.571 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 432.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 90.852 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 3.8 K= 0.40000 0.48000 0.40000 703 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512693 -3.5511116 -3.5420213 -3.5418684 -3.5399443 -3.5399093 -2.9734200 -2.9734130 -2.1784250 -2.1784192 -2.1781617 -2.1781580 -2.1773476 -2.1773462 -2.1771189 -2.1771182 -2.1759867 -2.1759847 -0.3697457 -0.3679187 0.0241367 0.0259599 0.1323831 0.1354497 0.2005068 0.2059216 0.2217481 0.2252256 0.2330715 0.2364314 0.3049764 0.3146297 0.3278313 0.3280834 0.4292892 0.4325538 0.6883217 0.7092011 0.7925334 0.8118463 0.8592922 0.8787222 0.9547236 0.9753497 1.2614927 1.2714159 1.3564830 1.3620690 1.4542608 1.4696437 1.5691167 1.5867891 1.6353466 1.6380389 1.6825100 1.6989270 1.7703191 1.7879170 1.8002687 1.8111151 1.8863811 1.8972914 1.9594690 1.9706489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 507.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 170.111 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 2.2 K= 0.40000 0.48000 0.46667 704 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5512694 -3.5511117 -3.5420214 -3.5418685 -3.5399450 -3.5399099 -2.9734200 -2.9734131 -2.1784259 -2.1784201 -2.1781635 -2.1781594 -2.1773550 -2.1773539 -2.1771245 -2.1771238 -2.1760005 -2.1759993 -0.3696860 -0.3679830 0.0257447 0.0277590 0.1288765 0.1318050 0.2009905 0.2064331 0.2216607 0.2252032 0.2332837 0.2364268 0.3045947 0.3143702 0.3274417 0.3277199 0.4308830 0.4345278 0.6953910 0.7186426 0.8089845 0.8258518 0.8480534 0.8688293 0.9286354 0.9471445 1.2627571 1.2720872 1.3573705 1.3631522 1.4868823 1.4977277 1.5683541 1.5859648 1.6355632 1.6427558 1.6728759 1.6851652 1.7671016 1.7897519 1.8276627 1.8349843 1.8757430 1.8824025 1.9659670 1.9772183 1.9974747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.040 106.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 139.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.1, HORB = 0.0, DIAG = 4.2 K= 0.44000 0.44000 0.00000 705 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5514101 -3.5511262 -3.5420109 -3.5417324 -3.5399584 -3.5398935 -2.9734221 -2.9734092 -2.1784171 -2.1784128 -2.1781906 -2.1781473 -2.1773692 -2.1773412 -2.1771398 -2.1771090 -2.1759717 -2.1759667 -0.3698256 -0.3646511 0.0085624 0.0091804 0.1774081 0.1775669 0.1865548 0.2070641 0.2194181 0.2236359 0.2236828 0.2390242 0.3042227 0.3239064 0.3270564 0.3342074 0.4047553 0.4050806 0.6463160 0.6558034 0.6982594 0.7021444 1.0660732 1.0701359 1.1542909 1.1762963 1.2014875 1.2286689 1.2328769 1.2624123 1.3333333 1.3475009 1.5126656 1.5530867 1.5985078 1.6055776 1.6184595 1.6194263 1.7541588 1.8000820 1.8175250 1.8367703 1.8517815 1.8895253 1.9412628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 202.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 231.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 2.4 K= 0.44000 0.44000 0.06667 706 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514122 -3.5511266 -3.5420094 -3.5417325 -3.5399577 -3.5398929 -2.9734220 -2.9734092 -2.1784210 -2.1784158 -2.1781771 -2.1781586 -2.1773742 -2.1773541 -2.1771386 -2.1771274 -2.1759622 -2.1759493 -0.3697923 -0.3646909 0.0091128 0.0098331 0.1732018 0.1754227 0.1891444 0.2071982 0.2201345 0.2235302 0.2239789 0.2389084 0.3038434 0.3239051 0.3265255 0.3335143 0.4062408 0.4066702 0.6497321 0.6558559 0.6985301 0.7078472 1.0375945 1.0618497 1.1640335 1.1660473 1.1890168 1.2264585 1.2555887 1.2775580 1.3365845 1.3503743 1.5172878 1.5606372 1.5994125 1.6054157 1.6203087 1.6221874 1.7518272 1.7963720 1.8178401 1.8408410 1.8522085 1.8892685 1.9457915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 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 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1737.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 408.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 133.032 Mflops Seclr4(Backtransform (CPU)) : 0.110 51.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.8 K= 0.44000 0.44000 0.13333 707 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514118 -3.5511260 -3.5420089 -3.5417319 -3.5399560 -3.5398928 -2.9734220 -2.9734092 -2.1784180 -2.1783996 -2.1781686 -2.1781476 -2.1773389 -2.1773276 -2.1771245 -2.1771085 -2.1759515 -2.1759354 -0.3696948 -0.3648061 0.0107163 0.0117356 0.1651405 0.1696224 0.1926967 0.2076043 0.2218174 0.2232423 0.2247576 0.2385743 0.3027955 0.3239122 0.3251412 0.3318505 0.4100725 0.4109655 0.6568974 0.6598981 0.7024377 0.7208694 0.9960360 1.0299399 1.1160530 1.1429404 1.2272069 1.2439824 1.2801070 1.3033497 1.3457419 1.3561910 1.5299702 1.5797912 1.6040154 1.6068469 1.6255679 1.6306885 1.7455602 1.7877619 1.8193165 1.8488184 1.8534870 1.8883132 1.9577970 1.9997440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 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) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1170.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 468.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 79.339 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 4.1 K= 0.44000 0.44000 0.20000 708 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514119 -3.5511266 -3.5420092 -3.5417321 -3.5399564 -3.5398927 -2.9734219 -2.9734092 -2.1784201 -2.1784083 -2.1781646 -2.1781517 -2.1773326 -2.1773307 -2.1771291 -2.1771089 -2.1759585 -2.1759454 -0.3695426 -0.3649856 0.0132146 0.0147055 0.1558422 0.1614975 0.1954530 0.2082532 0.2228103 0.2237611 0.2257195 0.2380662 0.3012822 0.3233489 0.3239160 0.3299635 0.4149362 0.4168170 0.6603615 0.6765136 0.7100267 0.7391729 0.9542418 0.9933254 1.0642557 1.1016959 1.2578330 1.2824526 1.2935270 1.3395829 1.3567157 1.3617104 1.5452097 1.5930830 1.6147504 1.6172818 1.6367308 1.6507492 1.7372446 1.7764568 1.8224129 1.8530335 1.8548580 1.8871509 1.9730488 1.9961311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 868.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 176.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 119.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 562.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 3.6 K= 0.44000 0.44000 0.26667 709 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514122 -3.5511269 -3.5420093 -3.5417318 -3.5399560 -3.5398927 -2.9734219 -2.9734092 -2.1784192 -2.1784086 -2.1781638 -2.1781527 -2.1773326 -2.1773273 -2.1771289 -2.1770907 -2.1759527 -2.1759426 -0.3693518 -0.3652074 0.0163185 0.0184128 0.1464121 0.1524495 0.1974447 0.2090906 0.2223053 0.2255055 0.2265929 0.2374825 0.2996413 0.3215672 0.3239285 0.3283753 0.4196637 0.4229454 0.6669157 0.6989442 0.7204750 0.7615940 0.9153914 0.9582366 1.0131040 1.0570730 1.2692134 1.3007822 1.3297051 1.3646918 1.3666094 1.3885396 1.5559494 1.5946543 1.6240829 1.6283328 1.6645502 1.6898943 1.7295618 1.7619873 1.8270221 1.8436396 1.8547953 1.8887307 1.9851541 1.9997773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 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) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1411.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 180.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.44000 0.44000 0.33333 710 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514122 -3.5511270 -3.5420095 -3.5417321 -3.5399574 -3.5398942 -2.9734218 -2.9734092 -2.1784202 -2.1784071 -2.1781647 -2.1781481 -2.1773465 -2.1773331 -2.1771329 -2.1771099 -2.1759763 -2.1759567 -0.3691487 -0.3654406 0.0195762 0.0223304 0.1378861 0.1438283 0.1988323 0.2099831 0.2218145 0.2268469 0.2272058 0.2369339 0.2981751 0.3200698 0.3239184 0.3272379 0.4235244 0.4282858 0.6761189 0.7259959 0.7326365 0.7866800 0.8814620 0.9276242 0.9644240 1.0134147 1.2755397 1.3052386 1.3475989 1.3688455 1.4028391 1.4362656 1.5619131 1.5942362 1.6283895 1.6329937 1.7013239 1.7302791 1.7362895 1.7439163 1.8188028 1.8319928 1.8523303 1.8909431 1.9921981 1.9926186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 254.580 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.060 103.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 261.587 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.106 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 3.4 K= 0.44000 0.44000 0.40000 711 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514122 -3.5511275 -3.5420093 -3.5417322 -3.5399589 -3.5398938 -2.9734218 -2.9734092 -2.1784229 -2.1784094 -2.1781647 -2.1781449 -2.1773526 -2.1773526 -2.1771219 -2.1771195 -2.1759948 -2.1759764 -0.3689706 -0.3656426 0.0223693 0.0257168 0.1313286 0.1369782 0.1997213 0.2107428 0.2214222 0.2275337 0.2277471 0.2365284 0.2971028 0.3190051 0.3239108 0.3265436 0.4261889 0.4321461 0.6860872 0.7444566 0.7551260 0.8114568 0.8549569 0.9050668 0.9209119 0.9739388 1.2793727 1.3080698 1.3483406 1.3704668 1.4507201 1.4793499 1.5653429 1.5940712 1.6301759 1.6307055 1.7097834 1.7228463 1.7663470 1.7679825 1.8010239 1.8353248 1.8473436 1.8887163 1.9813039 1.9907933 1.9935492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1188.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 213.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.630 61.583 Mflops Seclr4(Backtransform (CPU)) : 0.070 83.015 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 5.8 K= 0.44000 0.44000 0.46667 712 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514123 -3.5511270 -3.5420094 -3.5417323 -3.5399588 -3.5398954 -2.9734218 -2.9734093 -2.1784159 -2.1784104 -2.1781575 -2.1781412 -2.1773521 -2.1773501 -2.1771224 -2.1771220 -2.1759997 -2.1759936 -0.3688635 -0.3657627 0.0240111 0.0277203 0.1277297 0.1331443 0.2001616 0.2111922 0.2212044 0.2276516 0.2281887 0.2363230 0.2965465 0.3184559 0.3239100 0.3262020 0.4275261 0.4341562 0.6931185 0.7523131 0.7788295 0.8290017 0.8391853 0.8900426 0.8957266 0.9454438 1.2812745 1.3095034 1.3475702 1.3709035 1.4860027 1.5061074 1.5670554 1.5946831 1.6226597 1.6306915 1.7088652 1.7105234 1.7509615 1.8071557 1.8228246 1.8380082 1.8422008 1.8776153 1.9720735 1.9758050 1.9994343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1454.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 464.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.830 49.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 6.4 K= 0.44000 0.48000 0.00000 713 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513958 -3.5512993 -3.5418446 -3.5417517 -3.5399368 -3.5399154 -2.9734167 -2.9734124 -2.1784129 -2.1784074 -2.1781644 -2.1781537 -2.1773801 -2.1773563 -2.1771368 -2.1771304 -2.1759678 -2.1759603 -0.3664071 -0.3646559 0.0064468 0.0066333 0.1779840 0.1779894 0.1953414 0.2027931 0.2188291 0.2209566 0.2304642 0.2359847 0.3076273 0.3154020 0.3265343 0.3296340 0.4045982 0.4047018 0.6461548 0.6495171 0.6950519 0.6962176 1.0718342 1.0734962 1.1671518 1.1777379 1.2115694 1.2282079 1.2364113 1.2492349 1.3482459 1.3504038 1.5434788 1.5591985 1.5945533 1.5953682 1.6111049 1.6112865 1.7727661 1.7914145 1.8306571 1.8444939 1.8529055 1.8603673 1.9737568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 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) : 0.3 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 664.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 88.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.44000 0.48000 0.06667 714 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513941 -3.5512995 -3.5418443 -3.5417516 -3.5399360 -3.5399130 -2.9734167 -2.9734124 -2.1784140 -2.1784047 -2.1781661 -2.1781478 -2.1773589 -2.1773572 -2.1771329 -2.1771199 -2.1759601 -2.1759418 -0.3663982 -0.3646723 0.0070518 0.0072741 0.1750487 0.1756144 0.1965223 0.2032512 0.2193961 0.2213685 0.2303387 0.2358432 0.3071415 0.3149188 0.3263146 0.3292240 0.4060916 0.4062199 0.6490911 0.6512267 0.6966188 0.6997166 1.0499790 1.0586895 1.1640357 1.1651285 1.2087776 1.2251481 1.2603725 1.2701798 1.3519911 1.3547932 1.5478523 1.5647748 1.5944357 1.5956714 1.6120911 1.6143282 1.7710298 1.7898307 1.8293919 1.8482459 1.8524849 1.8622758 1.9742410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1411.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 432.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 160.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.44000 0.48000 0.13333 715 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513955 -3.5512991 -3.5418445 -3.5417517 -3.5399347 -3.5399136 -2.9734167 -2.9734124 -2.1784114 -2.1784039 -2.1781689 -2.1781445 -2.1773580 -2.1773406 -2.1771303 -2.1771232 -2.1759513 -2.1759412 -0.3663743 -0.3647203 0.0088128 0.0091363 0.1680079 0.1693681 0.1986812 0.2042481 0.2207656 0.2223978 0.2299796 0.2354420 0.3058093 0.3135771 0.3258295 0.3282571 0.4099436 0.4102484 0.6564023 0.6577580 0.7024168 0.7089487 1.0115270 1.0240696 1.1189898 1.1293511 1.2462049 1.2556963 1.2843021 1.2942458 1.3625587 1.3653242 1.5597999 1.5803426 1.5945385 1.5977996 1.6179613 1.6219384 1.7660820 1.7852175 1.8285227 1.8521768 1.8556285 1.8657997 1.9748545 1.9910684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 13.5 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) : 0.0 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 allocate YL 0.3 MB dimensions 15 592 2 allocate phsc 0.0 MB dimensions 592 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.4 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1728.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 545.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 164.662 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 2.8, HORB = 0.0, DIAG = 2.1 K= 0.44000 0.48000 0.20000 716 MATRIX SIZE 592 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513954 -3.5512995 -3.5418443 -3.5417513 -3.5399347 -3.5399135 -2.9734166 -2.9734124 -2.1784099 -2.1784001 -2.1781662 -2.1781415 -2.1773386 -2.1773381 -2.1771128 -2.1771117 -2.1759457 -2.1759350 -0.3663354 -0.3647941 0.0115597 0.0120443 0.1590430 0.1608656 0.2006401 0.2053542 0.2223512 0.2236646 0.2294857 0.2348475 0.3039591 0.3117278 0.3253701 0.3272225 0.4149405 0.4155848 0.6650939 0.6715968 0.7125889 0.7234296 0.9710676 0.9857936 1.0689212 1.0832016 1.2786200 1.2917176 1.3061390 1.3259267 1.3749787 1.3769315 1.5728220 1.5914666 1.6018869 1.6035502 1.6346115 1.6397949 1.7588297 1.7780348 1.8287397 1.8501611 1.8621134 1.8697194 1.9738525 1.9801252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 13.5 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 590 2 allocate phsc 0.0 MB dimensions 590 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3422.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1140.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 148.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.480 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.44000 0.48000 0.26667 717 MATRIX SIZE 590 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513953 -3.5512997 -3.5418444 -3.5417513 -3.5399346 -3.5399133 -2.9734166 -2.9734123 -2.1784110 -2.1783992 -2.1781642 -2.1781377 -2.1773371 -2.1773212 -2.1771211 -2.1771018 -2.1759405 -2.1759338 -0.3662855 -0.3648845 0.0149786 0.0156689 0.1495730 0.1515666 0.2022087 0.2064347 0.2236727 0.2248184 0.2290088 0.2341708 0.3020212 0.3098055 0.3250305 0.3263862 0.4198799 0.4209954 0.6769697 0.6893566 0.7272201 0.7426278 0.9326775 0.9490013 1.0193083 1.0360766 1.2907437 1.3024323 1.3519051 1.3672505 1.3856081 1.3912277 1.5800317 1.5913610 1.6096345 1.6120768 1.6684932 1.6762950 1.7505751 1.7684490 1.8266564 1.8390467 1.8666250 1.8745560 1.9698008 1.9741713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1158.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 359.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 151.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 562.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 2.5 K= 0.44000 0.48000 0.33333 718 MATRIX SIZE 593 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513956 -3.5513000 -3.5418450 -3.5417513 -3.5399351 -3.5399144 -2.9734166 -2.9734124 -2.1784131 -2.1784031 -2.1781628 -2.1781398 -2.1773507 -2.1773289 -2.1771081 -2.1771062 -2.1759615 -2.1759474 -0.3662311 -0.3649783 0.0185764 0.0194915 0.1408226 0.1428074 0.2034123 0.2074119 0.2244603 0.2256573 0.2287244 0.2335460 0.3003477 0.3081545 0.3248134 0.3258162 0.4239678 0.4255743 0.6909929 0.7086441 0.7464905 0.7655364 0.8984735 0.9160447 0.9725772 0.9911528 1.2964053 1.3069329 1.3761419 1.3841535 1.4170335 1.4292755 1.5836436 1.5902182 1.6131047 1.6175400 1.7131999 1.7217704 1.7441095 1.7561105 1.8159026 1.8185608 1.8685707 1.8794008 1.9678276 1.9728608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 668.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 97.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.023 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 3.3 K= 0.44000 0.48000 0.40000 719 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513957 -3.5513001 -3.5418452 -3.5417515 -3.5399374 -3.5399161 -2.9734166 -2.9734124 -2.1784128 -2.1784051 -2.1781589 -2.1781389 -2.1773638 -2.1773564 -2.1771220 -2.1771200 -2.1759965 -2.1759900 -0.3661822 -0.3650586 0.0216707 0.0227875 0.1340036 0.1359001 0.2042525 0.2081800 0.2247328 0.2261351 0.2286911 0.2330914 0.2991535 0.3069798 0.3246765 0.3254593 0.4268078 0.4288046 0.7048630 0.7259168 0.7693227 0.7898158 0.8708948 0.8892573 0.9321518 0.9515750 1.2995503 1.3094905 1.3793811 1.3876162 1.4626504 1.4730708 1.5853724 1.5887356 1.6133841 1.6210107 1.7291993 1.7338281 1.7644046 1.7745096 1.7911988 1.8086814 1.8666664 1.8810420 1.9682594 1.9741783 1.9964836 1.9979448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 66 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)) : 1.240 229.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.023 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.6 K= 0.44000 0.48000 0.46667 720 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513959 -3.5512999 -3.5418455 -3.5417516 -3.5399374 -3.5399162 -2.9734166 -2.9734124 -2.1784107 -2.1784077 -2.1781580 -2.1781432 -2.1773559 -2.1773559 -2.1771236 -2.1771234 -2.1759977 -2.1759945 -0.3661520 -0.3651055 0.0234939 0.0247339 0.1302311 0.1320526 0.2046930 0.2086113 0.2247533 0.2263297 0.2287525 0.2328673 0.2985394 0.3063719 0.3246177 0.3252953 0.4282497 0.4304625 0.7142857 0.7367451 0.7890304 0.8089129 0.8538988 0.8722642 0.9061748 0.9243283 1.3010251 1.3107085 1.3798267 1.3885790 1.4952109 1.5022691 1.5850066 1.5874458 1.6116170 1.6228672 1.7199912 1.7213692 1.7645902 1.7961094 1.8102820 1.8199878 1.8596615 1.8744258 1.9617630 1.9734145 1.9890062 1.9970403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 63 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)) : 1.780 161.798 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.4, HORB = 0.0, DIAG = 2.1 K= 0.48000 0.48000 0.00000 721 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5514407 -3.5514110 -3.5417397 -3.5417089 -3.5399293 -3.5399208 -2.9734142 -2.9734128 -2.1784085 -2.1784071 -2.1781572 -2.1781495 -2.1773867 -2.1773761 -2.1771334 -2.1771139 -2.1759600 -2.1759571 -0.3640974 -0.3635049 0.0042342 0.0042914 0.1783911 0.1784031 0.2017826 0.2050931 0.2160339 0.2175159 0.2341143 0.2362353 0.3072988 0.3104914 0.3244167 0.3258133 0.4043398 0.4043640 0.6434311 0.6446170 0.6913431 0.6917000 1.0761422 1.0767888 1.1852065 1.1975838 1.2037571 1.2205925 1.2368592 1.2432703 1.3600133 1.3600826 1.5630853 1.5683999 1.5949330 1.5956338 1.5977100 1.5977283 1.8017966 1.8095950 1.8302419 1.8328418 1.8421908 1.8543022 1.9953337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 648.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 150.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 2.3 K= 0.48000 0.48000 0.06667 722 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514429 -3.5514108 -3.5417398 -3.5417089 -3.5399271 -3.5399204 -2.9734142 -2.9734127 -2.1784087 -2.1784082 -2.1781576 -2.1781567 -2.1773803 -2.1773775 -2.1771331 -2.1771308 -2.1759423 -2.1759411 -0.3640992 -0.3635149 0.0048745 0.0049429 0.1759192 0.1760659 0.2022599 0.2052384 0.2168415 0.2181419 0.2339442 0.2360669 0.3065528 0.3096915 0.3244175 0.3256877 0.4057818 0.4058265 0.6467577 0.6475087 0.6928969 0.6939181 1.0582993 1.0614758 1.1640449 1.1643832 1.2217078 1.2291668 1.2632956 1.2683127 1.3632971 1.3634107 1.5672267 1.5727110 1.5938964 1.5971968 1.5973250 1.6000721 1.8000068 1.8074452 1.8327395 1.8354058 1.8431062 1.8541910 1.9925799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1411.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 504.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 210.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.6, HORB = 0.0, DIAG = 1.8 K= 0.48000 0.48000 0.13333 723 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514431 -3.5514106 -3.5417399 -3.5417089 -3.5399275 -3.5399205 -2.9734142 -2.9734127 -2.1784089 -2.1783982 -2.1781579 -2.1781467 -2.1773733 -2.1773498 -2.1771341 -2.1771302 -2.1759427 -2.1759417 -0.3641041 -0.3635444 0.0067393 0.0068416 0.1694514 0.1698622 0.2032807 0.2056493 0.2187064 0.2196565 0.2334559 0.2355885 0.3045971 0.3076310 0.3244184 0.3254083 0.4095428 0.4096523 0.6560467 0.6566782 0.6978612 0.7002335 1.0229364 1.0279024 1.1136668 1.1179592 1.2625424 1.2677323 1.2915698 1.2964812 1.3729181 1.3732080 1.5784277 1.5830325 1.5927370 1.5985693 1.6034620 1.6066984 1.7956227 1.8027584 1.8373392 1.8419694 1.8453622 1.8536422 1.9830059 1.9903458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 591 allocate HS 2.7 MB allocate Z 13.5 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 591 2 allocate phsc 0.0 MB dimensions 591 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1146.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.100 98.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 133.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.425 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 4.2 K= 0.48000 0.48000 0.20000 724 MATRIX SIZE 591 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514427 -3.5514107 -3.5417395 -3.5417090 -3.5399274 -3.5399201 -2.9734142 -2.9734127 -2.1783993 -2.1783974 -2.1781471 -2.1781409 -2.1773366 -2.1773331 -2.1771311 -2.1771098 -2.1759402 -2.1759269 -0.3641099 -0.3635883 0.0096490 0.0098075 0.1607231 0.1613068 0.2043787 0.2062870 0.2207812 0.2214405 0.2327225 0.2348594 0.3020636 0.3050314 0.3244180 0.3251425 0.4144279 0.4146473 0.6697207 0.6729332 0.7060124 0.7106748 0.9843488 0.9906221 1.0614693 1.0676293 1.2989715 1.3081847 1.3155189 1.3273013 1.3859091 1.3861368 1.5873998 1.5889853 1.5923182 1.6010929 1.6266994 1.6268929 1.7900940 1.7972230 1.8379628 1.8440689 1.8503720 1.8562312 1.9683056 1.9696064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 584 allocate HS 2.6 MB allocate Z 13.4 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) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 584 2 allocate phsc 0.0 MB dimensions 584 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1659.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 398.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 198.186 Mflops Seclr4(Backtransform (CPU)) : 0.020 272.845 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 1.9 K= 0.48000 0.48000 0.26667 725 MATRIX SIZE 584 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514423 -3.5514110 -3.5417393 -3.5417084 -3.5399269 -3.5399197 -2.9734141 -2.9734127 -2.1783962 -2.1783890 -2.1781390 -2.1781297 -2.1773328 -2.1773106 -2.1770923 -2.1770904 -2.1759286 -2.1759261 -0.3641142 -0.3636407 0.0132758 0.0135049 0.1512295 0.1518858 0.2054230 0.2070625 0.2225822 0.2230432 0.2318490 0.2339855 0.2995814 0.3025267 0.3244399 0.3249429 0.4192577 0.4196338 0.6873219 0.6949328 0.7168176 0.7254319 0.9472354 0.9548303 1.0101172 1.0178817 1.3116383 1.3167527 1.3678130 1.3756255 1.3965447 1.3974678 1.5864492 1.5920279 1.5942400 1.6040857 1.6641865 1.6665536 1.7843855 1.7906732 1.8297305 1.8320793 1.8583742 1.8647361 1.9522503 1.9532542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 586 allocate HS 2.6 MB allocate Z 13.4 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 allocate YL 0.3 MB dimensions 15 586 2 allocate phsc 0.0 MB dimensions 586 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1117.945 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 529.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 195.844 Mflops Seclr4(Backtransform (CPU)) : 0.080 68.679 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.48000 0.48000 0.33333 726 MATRIX SIZE 586 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514430 -3.5514110 -3.5417394 -3.5417085 -3.5399270 -3.5399199 -2.9734141 -2.9734127 -2.1783947 -2.1783944 -2.1781330 -2.1781329 -2.1773259 -2.1773256 -2.1771115 -2.1771114 -2.1759465 -2.1759462 -0.3641169 -0.3636936 0.0170969 0.0174020 0.1423204 0.1429829 0.2063445 0.2078587 0.2239402 0.2242699 0.2309760 0.2331082 0.2975510 0.3004874 0.3244364 0.3247995 0.4232465 0.4237899 0.7065342 0.7214936 0.7292667 0.7446932 0.9137985 0.9230792 0.9614533 0.9710902 1.3170191 1.3213358 1.4006462 1.4045749 1.4221385 1.4265474 1.5846071 1.5909420 1.5974495 1.6068922 1.7119001 1.7148691 1.7792497 1.7803042 1.8065781 1.8167169 1.8634966 1.8731872 1.9395384 1.9410966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 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)) : 0.040 1746.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 176.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 98.051 Mflops Seclr4(Backtransform (CPU)) : 0.240 23.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 4.3 K= 0.48000 0.48000 0.40000 727 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514432 -3.5514112 -3.5417397 -3.5417088 -3.5399300 -3.5399228 -2.9734141 -2.9734127 -2.1783983 -2.1783979 -2.1781369 -2.1781368 -2.1773609 -2.1773605 -2.1771210 -2.1771210 -2.1759885 -2.1759881 -0.3641170 -0.3637375 0.0203884 0.0207626 0.1353141 0.1359512 0.2070591 0.2085241 0.2248184 0.2250607 0.2302615 0.2323922 0.2961490 0.2990849 0.3244209 0.3247013 0.4260066 0.4266772 0.7238610 0.7413742 0.7500183 0.7673809 0.8861348 0.8980428 0.9182297 0.9305321 1.3198229 1.3238529 1.4042243 1.4082092 1.4683382 1.4721127 1.5825872 1.5887981 1.5996728 1.6090655 1.7602442 1.7618485 1.7644385 1.7756383 1.7778300 1.8050663 1.8636381 1.8769324 1.9307777 1.9330074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 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) : 0.2 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 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 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 551.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 234.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.269 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.48000 0.48000 0.46667 728 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514432 -3.5514113 -3.5417398 -3.5417089 -3.5399301 -3.5399229 -2.9734141 -2.9734127 -2.1783993 -2.1783989 -2.1781379 -2.1781378 -2.1773603 -2.1773600 -2.1771246 -2.1771246 -2.1759899 -2.1759895 -0.3641157 -0.3637625 0.0223310 0.0227476 0.1314185 0.1320317 0.2074559 0.2089070 0.2252575 0.2254503 0.2298563 0.2319903 0.2954422 0.2983777 0.3244190 0.3246610 0.4274110 0.4281505 0.7347866 0.7494912 0.7729709 0.7869555 0.8678958 0.8837121 0.8879569 0.9038339 1.3210877 1.3250056 1.4053798 1.4096586 1.4995811 1.5019306 1.5807518 1.5860457 1.6008676 1.6102560 1.7428054 1.7523383 1.7729099 1.7995377 1.8031549 1.8071606 1.8580532 1.8720755 1.9254536 1.9276098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 728 ===> TOTAL CPU TIME: 2.8 (INIT = 0.1 + K-POINTS = 2.7) > SUM OF WALL CLOCK TIMES: 0.9 (INIT = 0.1 + K-POINTS = 0.8) Maximum WALL clock time: 1336.37592792511 Maximum CPU time: 4568.05000000000