FeSe 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 2 0.14028 0.00000 0.00000 0.00000 0.14028 0.00000 0.00000 0.00000 0.09584 7.12881 0.00000 0.00000 0.00000 7.12881 0.00000 0.00000 0.00000 10.43450 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.464837E+00 0.176498E+00 0.126615E+00 0.331722E+00 0.220960E-01 3 3 3 1 0.562243E+00 0.674508E-01 -0.935617E-01 -0.325233E+00 0.147549E-01 2 2 2 2 0.162939E+00 -0.139455E+00 -0.630422E+00 -0.544099E+00 0.818462E+00 0 0 0 3 0.746614E+00 0.726663E+00 -0.611483E-01 -0.295972E+00 0.465101E-02 0 0 0 4 0.860328E+00 0.126790E+01 -0.411869E-01 -0.265898E+00 0.167300E-02 0 0 0 5 0.951449E+00 0.184239E+01 -0.312117E-01 -0.245981E+00 0.819467E-03 0 0 0 6 0.103144E+01 0.245873E+01 -0.249632E-01 -0.230655E+00 0.461010E-03 0 0 0 7 0.110418E+01 0.311725E+01 -0.206455E-01 -0.218151E+00 0.282471E-03 0 0 0 8 0.117162E+01 0.381666E+01 -0.174826E-01 -0.207610E+00 0.183804E-03 0 0 0 9 0.123488E+01 0.455535E+01 -0.150711E-01 -0.198529E+00 0.125173E-03 0 0 0 10 0.129473E+01 0.533169E+01 -0.131769E-01 -0.190580E+00 0.883760E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.414191E-01 0.790231E-01 0.691010E-01 -0.484441E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87780 3.22262 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80771 4.85377 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07310 0.00000 0.99229 LO COEFFICIENT: l,A,B,C 2 0.97373 0.25167 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)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 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 -0.465576E+00 0.217277E+00 0.173586E+00 0.401432E+00 0.312448E-01 3 3 3 1 0.462648E+00 -0.338750E+00 -0.158098E+00 -0.369770E+00 0.255491E-01 2 2 2 2 -0.713674E+00 -0.301679E+00 0.821917E-01 0.349502E+00 0.109227E-01 1 1 1 3 0.861287E+00 0.854229E+00 -0.640114E-01 -0.324280E+00 0.372996E-02 0 0 0 4 0.101267E+01 0.161736E+01 -0.408685E-01 -0.287074E+00 0.117951E-02 0 0 0 5 0.112788E+01 0.241044E+01 -0.303722E-01 -0.264048E+00 0.551165E-03 0 0 0 6 0.122702E+01 0.325446E+01 -0.240434E-01 -0.246812E+00 0.302343E-03 0 0 0 7 0.131623E+01 0.415240E+01 -0.197616E-01 -0.232971E+00 0.182397E-03 0 0 0 8 0.139839E+01 0.510368E+01 -0.166662E-01 -0.221421E+00 0.117470E-03 0 0 0 9 0.147514E+01 0.610671E+01 -0.143271E-01 -0.211539E+00 0.794262E-04 0 0 0 10 0.154754E+01 0.715968E+01 -0.125013E-01 -0.202933E+00 0.557875E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.200613E+00 0.702521E+00 0.963433E+00 0.473123E-01 0 3 0 2 0.445230E-01 -0.861321E-01 0.972020E-01 -0.578481E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.90359 2.42354 0.00000 LO COEFFICIENT: l,A,B,C 0 0.72279 0.00000 -1.67743 LO COEFFICIENT: l,A,B,C 1 0.90581 2.65070 0.00000 LO COEFFICIENT: l,A,B,C 2 0.74053 6.43009 0.00000 LO COEFFICIENT: l,A,B,C 2 0.06189 0.00000 0.99208 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 CPTIME ATPAR = 0.0 R-MT= 2.3800000 2.1100000 FRACTIONAL VOLUME WITHIN MT= 0.1064913 0.0742045 ONE/UNIT CELL VOLUME= 0.188579533E-02 LATTICE CONSTANTS ARE: 7.12881 7.12881 10.43450 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00230 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.07371 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.07371 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= 0.03715 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.03715 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.03715 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.03715 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.03715 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.03715 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.03715 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.03715 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01324 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01324 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00591 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00591 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00591 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00591 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00150 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00150 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= 0.00150 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00150 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= 0.00150 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= 0.00150 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= 0.00150 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00150 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.01466 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.01466 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.01466 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.01466 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.01466 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.01466 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.01466 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.01466 K= -1 -1 -2 IND= 8 Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1286.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 359.751 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 551 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5715175 -3.5715175 -3.5630487 -3.5630487 -3.5593680 -3.5574878 -3.1218973 -3.1218377 -3.1213828 -3.1213618 -3.1209824 -3.1209824 -3.1209346 -3.1209346 -3.1202758 -3.1202325 -0.6606794 -0.5692767 -0.0391721 0.0780175 0.0947340 0.0947340 0.1503534 0.1592854 0.1592854 0.2836786 0.2865753 0.3283406 0.3442091 0.3442091 0.3774019 0.4275582 0.5277356 0.5277356 0.5881776 0.7358489 0.7979948 0.8920885 0.8920885 0.9149844 1.2867434 1.3448692 1.3578078 1.3699834 1.3755168 1.3789797 1.3789797 1.4300562 1.4677982 1.4677982 1.5871046 1.5871046 1.6774310 1.7094424 1.8902844 1.9661199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1286.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 359.751 Mflops Seclr4(Backtransform (CPU)) : 0.010 440.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.06250 2 MATRIX SIZE 551 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715175 -3.5715175 -3.5630464 -3.5630464 -3.5593690 -3.5574878 -3.1218983 -3.1218358 -3.1213825 -3.1212999 -3.1210051 -3.1210051 -3.1209289 -3.1209289 -3.1202933 -3.1202530 -0.6600108 -0.5702561 -0.0380097 0.0770560 0.0941191 0.0941191 0.1503827 0.1601758 0.1601758 0.2838192 0.2871183 0.3283394 0.3446027 0.3446027 0.3774023 0.4241328 0.5259323 0.5259323 0.5942695 0.7365382 0.7981547 0.8950187 0.8950187 0.9127515 1.2636288 1.3329008 1.3505504 1.3687286 1.3705734 1.3705734 1.4142831 1.4312700 1.4665944 1.4665944 1.6017119 1.6017119 1.6833997 1.7169116 1.8827110 1.9687090 1.9980071 1.9980071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1258.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 363.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 433.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.12500 3 MATRIX SIZE 547 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715168 -3.5715168 -3.5630465 -3.5630465 -3.5593689 -3.5574826 -3.1219007 -3.1218298 -3.1213813 -3.1213020 -3.1210028 -3.1210028 -3.1209182 -3.1209182 -3.1202586 -3.1202033 -0.6580280 -0.5731209 -0.0345821 0.0741847 0.0924560 0.0924560 0.1503897 0.1626256 0.1626256 0.2842660 0.2886861 0.3283359 0.3457730 0.3457730 0.3774036 0.4154955 0.5208325 0.5208325 0.6107790 0.7385625 0.7986409 0.9034836 0.9034836 0.9065478 1.2162121 1.3062435 1.3477233 1.3477233 1.3654048 1.3670392 1.4344056 1.4615725 1.4686868 1.4686868 1.6373907 1.6373907 1.7025003 1.7351871 1.8680698 1.9481491 1.9481491 1.9763850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1258.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 363.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.618 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.18750 4 MATRIX SIZE 547 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715168 -3.5715168 -3.5630464 -3.5630464 -3.5593687 -3.5574832 -3.1219047 -3.1218217 -3.1213795 -3.1213031 -3.1210025 -3.1210025 -3.1209154 -3.1209154 -3.1202602 -3.1202102 -0.6548045 -0.5776539 -0.0290833 0.0694674 0.0901457 0.0901457 0.1504013 0.1661051 0.1661051 0.2848649 0.2910008 0.3283305 0.3476553 0.3476553 0.3774057 0.4047750 0.5132419 0.5132419 0.6341344 0.7417725 0.7994369 0.8976192 0.9165702 0.9165702 1.1654820 1.2756225 1.3168723 1.3168723 1.3609549 1.3928621 1.4385671 1.4780864 1.4780864 1.5012933 1.6834350 1.6834350 1.7291314 1.7597489 1.8634251 1.8927764 1.8927764 1.9888557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2849.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1315.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 399.892 Mflops Seclr4(Backtransform (CPU)) : 0.010 446.636 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.25000 5 MATRIX SIZE 555 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715188 -3.5715188 -3.5630463 -3.5630463 -3.5593685 -3.5574838 -3.1219214 -3.1218235 -3.1213775 -3.1213177 -3.1210015 -3.1210015 -3.1209203 -3.1209203 -3.1202641 -3.1202213 -0.6504768 -0.5835102 -0.0218201 0.0630385 0.0876554 0.0876554 0.1504160 0.1699777 0.1699777 0.2855640 0.2936631 0.3283223 0.3501085 0.3501085 0.3773889 0.3944427 0.5043057 0.5043057 0.6610212 0.7458157 0.8005261 0.8875141 0.9329099 0.9329099 1.1177569 1.2429054 1.2839116 1.2839116 1.3562835 1.4259872 1.4428864 1.4940402 1.4940402 1.5308552 1.7329799 1.7329799 1.7331373 1.8083428 1.8404783 1.8404783 1.8817432 1.9594531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 396.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.312 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.31250 6 MATRIX SIZE 550 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715187 -3.5715187 -3.5630456 -3.5630456 -3.5593662 -3.5574838 -3.1219124 -3.1218041 -3.1213625 -3.1213191 -3.1209535 -3.1209535 -3.1209307 -3.1209307 -3.1202372 -3.1202217 -0.6452846 -0.5902131 -0.0132139 0.0552032 0.0853724 0.0853724 0.1504361 0.1736571 0.1736571 0.2862821 0.2962401 0.3283299 0.3528698 0.3528698 0.3773916 0.3859184 0.4953106 0.4953106 0.6886146 0.7500421 0.8018355 0.8777242 0.9507036 0.9507036 1.0758288 1.2117915 1.2526262 1.2526262 1.3520706 1.4467335 1.4639078 1.5152782 1.5152782 1.5522252 1.7195647 1.7602439 1.7602439 1.8175460 1.8175460 1.8767066 1.8956357 1.9172334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 775.102 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.134 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37500 7 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715185 -3.5715185 -3.5630449 -3.5630449 -3.5593662 -3.5574839 -3.1218954 -3.1217733 -3.1213613 -3.1213190 -3.1209536 -3.1209536 -3.1209215 -3.1209215 -3.1202375 -3.1202107 -0.6396802 -0.5970843 -0.0038915 0.0464750 0.0835671 0.0835671 0.1504462 0.1766473 0.1766473 0.2868966 0.2982901 0.3283396 0.3555002 0.3555002 0.3773952 0.3798065 0.4875617 0.4875617 0.7141195 0.7532128 0.8031843 0.8695458 0.9675391 0.9675391 1.0421586 1.1859275 1.2260652 1.2260652 1.3487770 1.4497140 1.5028994 1.5401938 1.5401938 1.5678364 1.7031237 1.7264811 1.7264811 1.8380477 1.8634270 1.8634270 1.9480714 1.9645901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1384.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 422.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.43750 8 MATRIX SIZE 534 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5715155 -3.5715155 -3.5630451 -3.5630451 -3.5593685 -3.5574800 -3.1218936 -3.1217708 -3.1213323 -3.1212984 -3.1209205 -3.1209205 -3.1209063 -3.1209063 -3.1202595 -3.1201825 -0.6346636 -0.6029408 0.0048838 0.0380627 0.0824376 0.0824376 0.1504532 0.1785900 0.1785900 0.2873278 0.2995610 0.3283332 0.3574359 0.3574359 0.3762207 0.3774363 0.4823040 0.4823040 0.7345570 0.7533968 0.8042555 0.8640842 0.9801672 0.9801672 1.0197205 1.1686719 1.2076217 1.2076217 1.3466927 1.4515921 1.5359910 1.5651493 1.5651493 1.5782856 1.6899542 1.6899542 1.6903718 1.7938138 1.9217915 1.9217915 1.9857650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 415.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.50000 9 MATRIX SIZE 538 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5715164 -3.5715164 -3.5630452 -3.5630452 -3.5593687 -3.5574808 -3.1218932 -3.1217786 -3.1213322 -3.1213001 -3.1209412 -3.1209412 -3.1209164 -3.1209164 -3.1202799 -3.1201834 -0.6324001 -0.6054985 0.0093239 0.0337397 0.0820399 0.0820399 0.1504557 0.1792616 0.1792616 0.2874718 0.2999934 0.3283309 0.3581574 0.3581574 0.3750492 0.3774354 0.4804198 0.4804198 0.7462759 0.7493033 0.8046731 0.8621464 0.9849585 0.9849585 1.0117246 1.1625866 1.2008898 1.2008898 1.3459804 1.4522286 1.5501675 1.5780888 1.5780888 1.5821556 1.6728654 1.6728654 1.6854762 1.7759018 1.9639443 1.9639443 1.9994604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 389.684 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04167 0.00000 10 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5714832 -3.5714802 -3.5630845 -3.5630816 -3.5593594 -3.5574955 -3.1218952 -3.1218368 -3.1213786 -3.1213045 -3.1209830 -3.1209818 -3.1209312 -3.1209301 -3.1202632 -3.1202306 -0.6599711 -0.5692126 -0.0380320 0.0786499 0.0934199 0.0948542 0.1511915 0.1568038 0.1589663 0.2836036 0.2865273 0.3276241 0.3394341 0.3427409 0.3785218 0.4301748 0.5188194 0.5272916 0.5975078 0.7374549 0.8016651 0.8915250 0.8939381 0.9183221 1.2843570 1.3313449 1.3367868 1.3482774 1.3777721 1.3929218 1.4012852 1.4160588 1.4600061 1.4990094 1.5868889 1.5890189 1.6897757 1.7214326 1.8762315 1.9678050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 391.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.041 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04167 0.06250 11 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714841 -3.5714802 -3.5630845 -3.5630816 -3.5593597 -3.5574956 -3.1218999 -3.1218352 -3.1213789 -3.1213083 -3.1210001 -3.1209908 -3.1209388 -3.1209300 -3.1202668 -3.1202419 -0.6593057 -0.5701833 -0.0368969 0.0775767 0.0929026 0.0942476 0.1511844 0.1577135 0.1598462 0.2837363 0.2870760 0.3276216 0.3398096 0.3430963 0.3785637 0.4266068 0.5182187 0.5255187 0.6025226 0.7381872 0.8018645 0.8939138 0.8967933 0.9166193 1.2624334 1.3209124 1.3301966 1.3536219 1.3674897 1.3835942 1.4246976 1.4296459 1.4609903 1.4943266 1.5994663 1.6015912 1.6956109 1.7295887 1.8677078 1.9673154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 792.262 Mflops Seclr4(Backtransform (CPU)) : 0.010 438.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04167 0.12500 12 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714839 -3.5714795 -3.5630845 -3.5630816 -3.5593607 -3.5574910 -3.1219025 -3.1218300 -3.1213787 -3.1213073 -3.1210060 -3.1210023 -3.1209344 -3.1209207 -3.1202614 -3.1202152 -0.6573324 -0.5730215 -0.0335530 0.0744311 0.0914984 0.0926060 0.1511741 0.1602241 0.1622683 0.2841623 0.2886249 0.3276165 0.3409416 0.3441441 0.3787073 0.4177312 0.5154145 0.5205020 0.6169364 0.7403411 0.8024635 0.8991483 0.9050421 0.9135501 1.2161140 1.2939399 1.3236094 1.3501943 1.3612243 1.3685839 1.4429529 1.4560661 1.4797326 1.4893697 1.6276358 1.6365095 1.7145053 1.7478621 1.8511157 1.9426916 1.9634979 1.9889629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 396.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.312 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04167 0.18750 13 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714836 -3.5714802 -3.5630835 -3.5630814 -3.5593605 -3.5574911 -3.1219046 -3.1218116 -3.1213772 -3.1213097 -3.1210023 -3.1209965 -3.1209258 -3.1209224 -3.1202614 -3.1202042 -0.6541242 -0.5775139 -0.0281796 0.0693820 0.0895238 0.0903228 0.1511723 0.1637849 0.1657003 0.2847471 0.2909028 0.3276166 0.3427996 0.3458132 0.3789545 0.4068968 0.5096389 0.5130216 0.6385763 0.7437371 0.8034362 0.8972685 0.9177987 0.9192451 1.1657803 1.2628728 1.3033741 1.3244725 1.3496928 1.3914453 1.4488971 1.4678420 1.4942123 1.5196057 1.6662843 1.6812353 1.7443485 1.7634964 1.8446489 1.8914380 1.9176231 1.9987728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 365.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 217.720 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04167 0.25000 14 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714835 -3.5714801 -3.5630837 -3.5630803 -3.5593593 -3.5574914 -3.1219027 -3.1217999 -3.1213697 -3.1213083 -3.1209820 -3.1209653 -3.1209305 -3.1209268 -3.1202545 -3.1202141 -0.6498176 -0.5833198 -0.0210709 0.0626867 0.0873379 0.0878629 0.1511795 0.1677361 0.1695180 0.2854424 0.2934796 0.3276137 0.3452781 0.3479528 0.3793309 0.3965994 0.5017422 0.5041992 0.6644262 0.7480139 0.8047517 0.8888108 0.9331238 0.9337291 1.1181083 1.2315913 1.2743281 1.2935992 1.3465961 1.4198081 1.4497963 1.4852050 1.5087290 1.5520079 1.7016658 1.7302681 1.7522579 1.8010572 1.8395394 1.8420699 1.9039420 1.9699899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1272.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 361.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 218.516 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04167 0.31250 15 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714835 -3.5714813 -3.5630840 -3.5630809 -3.5593581 -3.5574916 -3.1219069 -3.1217981 -3.1213648 -3.1213162 -3.1209727 -3.1209566 -3.1209302 -3.1209285 -3.1202346 -3.1202178 -0.6446511 -0.5899691 -0.0126330 0.0546712 0.0852785 0.0856020 0.1511856 0.1714771 0.1731346 0.2861429 0.2959018 0.3276049 0.3481426 0.3502751 0.3798252 0.3881800 0.4932344 0.4952908 0.6915211 0.7524619 0.8063175 0.8796355 0.9487952 0.9510696 1.0760081 1.2040527 1.2450390 1.2617308 1.3455590 1.4498544 1.4507096 1.5093205 1.5288399 1.5753836 1.7008374 1.7643577 1.7755088 1.7997881 1.8090858 1.8838148 1.9062554 1.9350755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 336.754 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.255 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04167 0.37500 16 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714821 -3.5714798 -3.5630835 -3.5630800 -3.5593575 -3.5574895 -3.1218931 -3.1217746 -3.1213513 -3.1213134 -3.1209359 -3.1209286 -3.1209179 -3.1209167 -3.1202352 -3.1201955 -0.6390743 -0.5967896 -0.0034575 0.0458534 0.0836226 0.0838256 0.1511962 0.1745144 0.1760744 0.2867566 0.2977715 0.3276089 0.3509572 0.3524134 0.3804001 0.3821940 0.4856676 0.4876093 0.7169042 0.7558316 0.8079239 0.8717292 0.9631848 0.9674679 1.0418910 1.1839168 1.2197659 1.2325087 1.3449380 1.4502314 1.4812152 1.5370966 1.5522725 1.5902155 1.6860182 1.7324631 1.7505234 1.8420470 1.8484634 1.8523899 1.9604489 1.9719202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 347.980 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04167 0.43750 17 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714822 -3.5714789 -3.5630836 -3.5630803 -3.5593592 -3.5574883 -3.1218981 -3.1217798 -3.1213418 -3.1213109 -3.1209329 -3.1209214 -3.1209201 -3.1209197 -3.1202577 -3.1201848 -0.6340814 -0.6026077 0.0052432 0.0373767 0.0825556 0.0826936 0.1512017 0.1764808 0.1779805 0.2871670 0.2989025 0.3276018 0.3530582 0.3539241 0.3786964 0.3808837 0.4804165 0.4823578 0.7374644 0.7561054 0.8091941 0.8663518 0.9736226 0.9797454 1.0186600 1.1736461 1.2021108 1.2099500 1.3445102 1.4507082 1.5078384 1.5584078 1.5756322 1.5968923 1.6821309 1.6967295 1.7204612 1.8030504 1.8989991 1.9096767 1.9862324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 355.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.04167 0.50000 18 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5714819 -3.5714794 -3.5630833 -3.5630804 -3.5593604 -3.5574886 -3.1218916 -3.1217753 -3.1213403 -3.1213144 -3.1209457 -3.1209275 -3.1209249 -3.1209248 -3.1202718 -3.1201836 -0.6318275 -0.6051500 0.0097121 0.0329841 0.0821884 0.0822999 0.1512037 0.1771606 0.1786414 0.2873106 0.2992763 0.3276038 0.3538410 0.3544714 0.3775611 0.3810815 0.4785284 0.4804826 0.7505464 0.7507649 0.8096874 0.8644345 0.9776634 0.9844037 1.0100430 1.1715002 1.1956545 1.2005731 1.3443507 1.4509143 1.5208699 1.5624067 1.5877178 1.6004798 1.6802377 1.6890725 1.7030926 1.7841123 1.9522734 1.9547140 1.9556598 1.9914679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08333 0.00000 19 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5713839 -3.5713689 -3.5631964 -3.5631856 -3.5593343 -3.5575189 -3.1219013 -3.1218044 -3.1213281 -3.1213189 -3.1209800 -3.1209701 -3.1209472 -3.1209299 -3.1202657 -3.1202109 -0.6578651 -0.5690461 -0.0346321 0.0804885 0.0895648 0.0952340 0.1494948 0.1536081 0.1579952 0.2831130 0.2863522 0.3254930 0.3282935 0.3386965 0.3815388 0.4351798 0.5005262 0.5259492 0.6171989 0.7413811 0.8127961 0.8910330 0.8994291 0.9276584 1.2774188 1.2898772 1.3047111 1.3542745 1.3620381 1.3823383 1.4058156 1.4473916 1.4485539 1.5454407 1.5912185 1.5976322 1.7219723 1.7520740 1.8449647 1.9725579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 403.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.06250 20 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713839 -3.5713689 -3.5631967 -3.5631857 -3.5593348 -3.5575189 -3.1219011 -3.1218155 -3.1213285 -3.1213183 -3.1209958 -3.1209896 -3.1209474 -3.1209297 -3.1202683 -3.1202251 -0.6572093 -0.5699892 -0.0335853 0.0788896 0.0895604 0.0946509 0.1504854 0.1535591 0.1588715 0.2832225 0.2868980 0.3254801 0.3286546 0.3389693 0.3816903 0.4311227 0.5017971 0.5242674 0.6207330 0.7422539 0.8131423 0.8925482 0.9020575 0.9268058 1.2581454 1.2896026 1.2936431 1.3531866 1.3564285 1.3668081 1.4425877 1.4508677 1.4548744 1.5379518 1.6003192 1.6058314 1.7268494 1.7609432 1.8358180 1.9669351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 384.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.12500 21 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713835 -3.5713690 -3.5631968 -3.5631857 -3.5593357 -3.5575144 -3.1219050 -3.1218145 -3.1213290 -3.1213199 -3.1210026 -3.1210005 -3.1209426 -3.1209247 -3.1202492 -3.1202142 -0.6552646 -0.5727481 -0.0304960 0.0746615 0.0892049 0.0930692 0.1532059 0.1534856 0.1612301 0.2835880 0.2884080 0.3254638 0.3297762 0.3397662 0.3821474 0.4215171 0.5030056 0.5194923 0.6316076 0.7447830 0.8141479 0.8956531 0.9096561 0.9256383 1.2147422 1.2683564 1.2865449 1.3357922 1.3491050 1.3708723 1.4578552 1.4657348 1.4953896 1.5292500 1.6136375 1.6371375 1.7424104 1.7712532 1.8269259 1.9384016 1.9868492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 384.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.18750 22 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713812 -3.5713691 -3.5631970 -3.5631858 -3.5593357 -3.5575142 -3.1218996 -3.1218104 -3.1213271 -3.1213134 -3.1209960 -3.1209866 -3.1209368 -3.1209295 -3.1202466 -3.1202055 -0.6521035 -0.5771187 -0.0255164 0.0686039 0.0882588 0.0908679 0.1534442 0.1570330 0.1645219 0.2841239 0.2905406 0.3254490 0.3316835 0.3410055 0.3829389 0.4104015 0.5009271 0.5123403 0.6495469 0.7487198 0.8157230 0.8960183 0.9214184 0.9282262 1.1654533 1.2391013 1.2736488 1.3251206 1.3337971 1.3827986 1.4698973 1.4700416 1.5308959 1.5449985 1.6402858 1.6766018 1.7522893 1.7729846 1.8472713 1.8918703 1.9471895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 361.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.25000 23 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713812 -3.5713689 -3.5631969 -3.5631850 -3.5593347 -3.5575145 -3.1218984 -3.1217993 -3.1213260 -3.1213108 -3.1209855 -3.1209662 -3.1209339 -3.1209271 -3.1202423 -3.1202109 -0.6478609 -0.5827744 -0.0188963 0.0611944 0.0868703 0.0884892 0.1534303 0.1612457 0.1681588 0.2847727 0.2928096 0.3254417 0.3343572 0.3425570 0.3840557 0.4002657 0.4953783 0.5038477 0.6727047 0.7536103 0.8177627 0.8913528 0.9361135 0.9362400 1.1178060 1.2119172 1.2505488 1.3094944 1.3252012 1.3984617 1.4663474 1.4903923 1.5434997 1.5842459 1.6695628 1.7216235 1.7353360 1.8101297 1.8421385 1.8644793 1.9346437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 351.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.387 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.08333 0.31250 24 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713801 -3.5713692 -3.5631959 -3.5631841 -3.5593324 -3.5575137 -3.1219010 -3.1217942 -3.1213114 -3.1213091 -3.1209593 -3.1209398 -3.1209282 -3.1209277 -3.1202159 -3.1202027 -0.6427721 -0.5892619 -0.0109788 0.0527794 0.0853723 0.0863058 0.1534384 0.1652033 0.1715923 0.2854474 0.2947811 0.3254333 0.3375616 0.3441803 0.3854465 0.3922970 0.4880096 0.4952117 0.6982767 0.7587036 0.8201029 0.8843144 0.9460583 0.9521028 1.0750285 1.1912885 1.2251782 1.2794828 1.3297762 1.4181012 1.4599485 1.5159373 1.5618575 1.6066651 1.6791326 1.7549609 1.7689087 1.7966498 1.8112345 1.8978356 1.9334287 1.9721356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 625.673 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.135 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.37500 25 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713796 -3.5713683 -3.5631964 -3.5631838 -3.5593336 -3.5575132 -3.1218917 -3.1217640 -3.1213085 -3.1213025 -3.1209637 -3.1209412 -3.1209332 -3.1209135 -3.1202306 -3.1201890 -0.6372795 -0.5959292 -0.0022669 0.0437868 0.0840634 0.0845747 0.1534409 0.1683907 0.1743765 0.2860396 0.2961557 0.3254343 0.3407162 0.3456099 0.3868954 0.3869011 0.4807790 0.4876974 0.7230660 0.7627165 0.8224044 0.8775080 0.9543169 0.9671975 1.0395957 1.1809591 1.2026912 1.2484159 1.3350112 1.4409737 1.4541052 1.5351908 1.5828213 1.6121400 1.6890148 1.7496993 1.7819806 1.8021184 1.8260081 1.8762164 1.9726123 1.9910623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1407.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 362.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.068 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.43750 26 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713791 -3.5713682 -3.5631961 -3.5631837 -3.5593346 -3.5575124 -3.1218974 -3.1217620 -3.1213140 -3.1212983 -3.1209432 -3.1209351 -3.1209325 -3.1209285 -3.1202418 -3.1201892 -0.6323587 -0.6016296 0.0062078 0.0351692 0.0831859 0.0834712 0.1534501 0.1704501 0.1761807 0.2864460 0.2969137 0.3254264 0.3430569 0.3465852 0.3839467 0.3880565 0.4755092 0.4825197 0.7434574 0.7636756 0.8241119 0.8726607 0.9597325 0.9784620 1.0147249 1.1829091 1.1868441 1.2200389 1.3389389 1.4501686 1.4645323 1.5328042 1.6032045 1.6225813 1.7077593 1.7161529 1.7555478 1.8300015 1.8559829 1.8810294 1.9686982 1.9970966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 370.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08333 0.50000 27 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5713791 -3.5713693 -3.5631959 -3.5631834 -3.5593354 -3.5575123 -3.1218980 -3.1217671 -3.1212999 -3.1212955 -3.1209571 -3.1209370 -3.1209364 -3.1209305 -3.1202595 -3.1201748 -0.6301345 -0.6041266 0.0107766 0.0305549 0.0828743 0.0830896 0.1534584 0.1711636 0.1768067 0.2865916 0.2971502 0.3254242 0.3439086 0.3469359 0.3830431 0.3885006 0.4735764 0.4806569 0.7540089 0.7611702 0.8247300 0.8709108 0.9618504 0.9827252 1.0052671 1.1810360 1.1936196 1.2003564 1.3403953 1.4487889 1.4780673 1.5236102 1.6135105 1.6317726 1.7012797 1.7176731 1.7458663 1.8080577 1.8972576 1.9305859 1.9339489 1.9476986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 376.247 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.00000 28 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5712151 -3.5711857 -3.5633837 -3.5633591 -3.5592933 -3.5575571 -3.1218924 -3.1218039 -3.1213290 -3.1213227 -3.1209770 -3.1209760 -3.1209543 -3.1209282 -3.1202626 -3.1202090 -0.6544182 -0.5688491 -0.0290216 0.0834169 0.0834508 0.0959224 0.1378631 0.1563873 0.1575294 0.2814418 0.2859881 0.3161484 0.3219424 0.3327394 0.3859147 0.4382956 0.4805977 0.5236811 0.6399465 0.7461315 0.8297251 0.8946346 0.9083907 0.9409066 1.2509077 1.2624389 1.2768646 1.3247374 1.3493400 1.3828229 1.4128145 1.4565112 1.4604373 1.5945765 1.6124935 1.6145008 1.7661820 1.7916401 1.8088636 1.9797463 1.9921302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 357.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.12500 0.06250 29 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712139 -3.5711856 -3.5633836 -3.5633592 -3.5592937 -3.5575570 -3.1218890 -3.1217880 -3.1213249 -3.1213218 -3.1209888 -3.1209870 -3.1209539 -3.1209281 -3.1202654 -3.1202219 -0.6537788 -0.5697461 -0.0281343 0.0788738 0.0863598 0.0953751 0.1390131 0.1566742 0.1579988 0.2815136 0.2865044 0.3165002 0.3219449 0.3329306 0.3861874 0.4332899 0.4839004 0.5221416 0.6421424 0.7472370 0.8304200 0.8953073 0.9106376 0.9408585 1.2457460 1.2510065 1.2676745 1.3182584 1.3523868 1.3629299 1.4472599 1.4666701 1.4668151 1.5852917 1.6104563 1.6254749 1.7674926 1.7949644 1.8080489 1.9707626 1.9994858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 361.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.12500 30 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712136 -3.5711859 -3.5633835 -3.5633589 -3.5592938 -3.5575527 -3.1218943 -3.1217855 -3.1213241 -3.1213220 -3.1209905 -3.1209808 -3.1209466 -3.1209227 -3.1202401 -3.1202115 -0.6518827 -0.5723732 -0.0255057 0.0728636 0.0877340 0.0938873 0.1421417 0.1569004 0.1598664 0.2817854 0.2878824 0.3176185 0.3219543 0.3334837 0.3869906 0.4227129 0.4890289 0.5177519 0.6494124 0.7503785 0.8323574 0.8965497 0.9171403 0.9412469 1.2066800 1.2451357 1.2492123 1.3051605 1.3385647 1.3704984 1.4709813 1.4793469 1.5127842 1.5756414 1.6084170 1.6481146 1.7537344 1.7909215 1.8402345 1.9416288 1.9944686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 674.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.18750 31 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712129 -3.5711856 -3.5633837 -3.5633594 -3.5592948 -3.5575521 -3.1218945 -3.1217825 -3.1213217 -3.1213187 -3.1209859 -3.1209757 -3.1209475 -3.1209299 -3.1202448 -3.1202026 -0.6488018 -0.5765417 -0.0212385 0.0657071 0.0879105 0.0918139 0.1464888 0.1569791 0.1627557 0.2822270 0.2896765 0.3195436 0.3219975 0.3343262 0.3883386 0.4116553 0.4906954 0.5111250 0.6627837 0.7551308 0.8352094 0.8965040 0.9272280 0.9431500 1.1599076 1.2189186 1.2393594 1.2980432 1.3307982 1.3739441 1.4871820 1.4889374 1.5668282 1.5750604 1.6209394 1.6761724 1.7227269 1.8109507 1.8784112 1.8999610 1.9675542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 390.277 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.25000 32 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712129 -3.5711855 -3.5633840 -3.5633586 -3.5592939 -3.5575524 -3.1218947 -3.1217828 -3.1213206 -3.1213169 -3.1209826 -3.1209595 -3.1209448 -3.1209276 -3.1202417 -3.1202084 -0.6446686 -0.5819475 -0.0155017 0.0576681 0.0873301 0.0895621 0.1512093 0.1570263 0.1660210 0.2828200 0.2913756 0.3216023 0.3227506 0.3353656 0.3901821 0.4023747 0.4877703 0.5031727 0.6819150 0.7609048 0.8386452 0.8938238 0.9398582 0.9465837 1.1131072 1.1966848 1.2202489 1.3017993 1.3197404 1.3742188 1.4842649 1.5089752 1.5858576 1.6114164 1.6424781 1.7054793 1.7100918 1.8405093 1.8555733 1.8976233 1.9587186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 380.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.31250 33 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712104 -3.5711846 -3.5633843 -3.5633572 -3.5592918 -3.5575517 -3.1218875 -3.1217600 -3.1213113 -3.1213080 -3.1209634 -3.1209386 -3.1209333 -3.1209181 -3.1202144 -3.1201958 -0.6397129 -0.5881641 -0.0085269 0.0489829 0.0864315 0.0874877 0.1555886 0.1570647 0.1691241 0.2834898 0.2926372 0.3218226 0.3258473 0.3364331 0.3923855 0.3957975 0.4816973 0.4949920 0.7047547 0.7668685 0.8423350 0.8889424 0.9497856 0.9536222 1.0701529 1.1831661 1.1983295 1.2973360 1.3115924 1.3828468 1.4741447 1.5240988 1.6033583 1.6222942 1.6783742 1.7228592 1.7496368 1.8137919 1.8424272 1.9198808 1.9634763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 390.964 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.37500 34 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712106 -3.5711855 -3.5633845 -3.5633576 -3.5592930 -3.5575517 -3.1218913 -3.1217649 -3.1213248 -3.1213186 -3.1209740 -3.1209527 -3.1209411 -3.1209239 -3.1202305 -3.1201961 -0.6343644 -0.5945739 -0.0006693 0.0399430 0.0855299 0.0858362 0.1570890 0.1590831 0.1716356 0.2840999 0.2933353 0.3218418 0.3289193 0.3373468 0.3920500 0.3946081 0.4747425 0.4877682 0.7281474 0.7716773 0.8457384 0.8833952 0.9512826 0.9666009 1.0339453 1.1786158 1.1810361 1.2684244 1.3230097 1.4001336 1.4621135 1.5185682 1.6228634 1.6323006 1.7185529 1.7616659 1.7716417 1.8000785 1.8148097 1.9144049 1.9745232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 355.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.531 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.12500 0.43750 35 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712105 -3.5711857 -3.5633844 -3.5633578 -3.5592944 -3.5575511 -3.1218928 -3.1217667 -3.1213290 -3.1213200 -3.1209667 -3.1209537 -3.1209473 -3.1209429 -3.1202441 -3.1201940 -0.6295682 -0.6000748 0.0073624 0.0312202 0.0847839 0.0848898 0.1571051 0.1613278 0.1732650 0.2845476 0.2936289 0.3218447 0.3310583 0.3379641 0.3905556 0.3963369 0.4692639 0.4827333 0.7479165 0.7734927 0.8480028 0.8790993 0.9517279 0.9762713 1.0081821 1.1646911 1.1900472 1.2396344 1.3324578 1.4216815 1.4522833 1.4967053 1.6407344 1.6556713 1.7447527 1.7449877 1.7937600 1.8107645 1.8481968 1.8701231 1.9392739 1.9593391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 349.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.12500 0.50000 36 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5712103 -3.5711863 -3.5633835 -3.5633576 -3.5592927 -3.5575506 -3.1218891 -3.1217664 -3.1213248 -3.1213192 -3.1209716 -3.1209403 -3.1209396 -3.1209343 -3.1202452 -3.1201800 -0.6273960 -0.6024938 0.0122100 0.0261457 0.0844235 0.0846607 0.1571140 0.1621035 0.1738307 0.2847164 0.2937094 0.3218480 0.3318277 0.3381874 0.3902497 0.3970054 0.4671791 0.4809124 0.7571467 0.7725634 0.8486851 0.8775445 0.9520438 0.9799263 0.9983388 1.1595941 1.2019041 1.2211225 1.3362370 1.4355802 1.4483887 1.4815862 1.6492589 1.6698560 1.7328646 1.7457876 1.7996281 1.8400623 1.8489111 1.8988347 1.9049172 1.9058667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.00000 37 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5709804 -3.5709340 -3.5636406 -3.5635981 -3.5592379 -3.5576096 -3.1218717 -3.1217717 -3.1213250 -3.1213192 -3.1210029 -3.1209928 -3.1209628 -3.1209263 -3.1202644 -3.1202337 -0.6497255 -0.5687386 -0.0212884 0.0755007 0.0871341 0.0969812 0.1228983 0.1541554 0.1628548 0.2775898 0.2853438 0.3066068 0.3170478 0.3253557 0.3913031 0.4375139 0.4616544 0.5204507 0.6637068 0.7511971 0.8455351 0.9100501 0.9205449 0.9545407 1.2151440 1.2312781 1.2677015 1.2906021 1.3236831 1.3885474 1.4173573 1.4495435 1.4913545 1.6367796 1.6450030 1.6542803 1.7708384 1.8147304 1.8346042 1.9467211 1.9888094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 383.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.06250 38 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709801 -3.5709349 -3.5636402 -3.5635978 -3.5592367 -3.5576073 -3.1218756 -3.1217714 -3.1213261 -3.1213162 -3.1209782 -3.1209764 -3.1209551 -3.1209294 -3.1202463 -3.1202082 -0.6491096 -0.5695724 -0.0206553 0.0729867 0.0879483 0.0964763 0.1243217 0.1547853 0.1628989 0.2776367 0.2857777 0.3069752 0.3170469 0.3254840 0.3916743 0.4310053 0.4674514 0.5190939 0.6644285 0.7526433 0.8467907 0.9097040 0.9222445 0.9555137 1.2153850 1.2171290 1.2583815 1.2855091 1.3359859 1.3565486 1.4568539 1.4575744 1.4994033 1.6271248 1.6356046 1.6636362 1.7591990 1.8222028 1.8431477 1.9604652 1.9793031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 383.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.12500 39 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709797 -3.5709340 -3.5636406 -3.5635984 -3.5592386 -3.5576051 -3.1218744 -3.1217708 -3.1213247 -3.1213117 -3.1209834 -3.1209806 -3.1209587 -3.1209295 -3.1202409 -3.1202151 -0.6472843 -0.5720168 -0.0187652 0.0671942 0.0890251 0.0951116 0.1281369 0.1564825 0.1630427 0.2777967 0.2868458 0.3080823 0.3170419 0.3258377 0.3927916 0.4198704 0.4760156 0.5152076 0.6676441 0.7566266 0.8501998 0.9085277 0.9271816 0.9581648 1.1839535 1.2138882 1.2375783 1.2758813 1.3274974 1.3580248 1.4740157 1.4963054 1.5325830 1.6118898 1.6240733 1.6766807 1.7279299 1.8381814 1.8738897 1.9530700 1.9810501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 379.095 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.18750 40 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709794 -3.5709340 -3.5636411 -3.5635975 -3.5592378 -3.5576047 -3.1218827 -3.1217628 -3.1213227 -3.1213114 -3.1209811 -3.1209573 -3.1209562 -3.1209286 -3.1202381 -3.1202005 -0.6443193 -0.5759040 -0.0156283 0.0598839 0.0894439 0.0931924 0.1333212 0.1587377 0.1634154 0.2781474 0.2880913 0.3100115 0.3170391 0.3263929 0.3946249 0.4097951 0.4809156 0.5092750 0.6755088 0.7623503 0.8549130 0.9061756 0.9348980 0.9615894 1.1433898 1.2050152 1.2126442 1.2729697 1.3165619 1.3673899 1.4907522 1.5164307 1.5822431 1.6130002 1.6179181 1.6913507 1.6959879 1.8580934 1.9152304 1.9178493 1.9775031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 361.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.25000 41 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709786 -3.5709333 -3.5636411 -3.5635977 -3.5592380 -3.5576045 -3.1218788 -3.1217614 -3.1213202 -3.1213174 -3.1209750 -3.1209524 -3.1209501 -3.1209266 -3.1202303 -3.1202044 -0.6403446 -0.5809598 -0.0112845 0.0517616 0.0893098 0.0911071 0.1388378 0.1606805 0.1643838 0.2787088 0.2890371 0.3126334 0.3170364 0.3270496 0.3970861 0.4024379 0.4805993 0.5020624 0.6892560 0.7689564 0.8600370 0.9022720 0.9446516 0.9642557 1.1012129 1.1880652 1.1928853 1.2808983 1.3141077 1.3617321 1.4963729 1.5267792 1.6210219 1.6236860 1.6298033 1.6922585 1.7092005 1.8810016 1.8815265 1.9362303 1.9736423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1297.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 346.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.31250 42 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709787 -3.5709332 -3.5636409 -3.5635964 -3.5592366 -3.5576047 -3.1218678 -3.1217409 -3.1213267 -3.1213193 -3.1209826 -3.1209605 -3.1209409 -3.1209267 -3.1202220 -3.1201871 -0.6355821 -0.5867958 -0.0058057 0.0431747 0.0888966 0.0891711 0.1438788 0.1616282 0.1661976 0.2794348 0.2894825 0.3154457 0.3170806 0.3277181 0.3983866 0.3999561 0.4759505 0.4945133 0.7080618 0.7754046 0.8649275 0.8966236 0.9553716 0.9648740 1.0613285 1.1685585 1.1837461 1.2956310 1.3081495 1.3543345 1.4880685 1.5182872 1.6377900 1.6413260 1.6654890 1.7274906 1.7320776 1.8473036 1.8792468 1.9519873 1.9761419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1297.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 384.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.16667 0.37500 43 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709790 -3.5709335 -3.5636403 -3.5635960 -3.5592361 -3.5576052 -3.1218622 -3.1217459 -3.1213282 -3.1213173 -3.1209784 -3.1209616 -3.1209380 -3.1209259 -3.1202247 -3.1201888 -0.6304433 -0.5928399 0.0006688 0.0343950 0.0876289 0.0884321 0.1478626 0.1619837 0.1680811 0.2802113 0.2894675 0.3168895 0.3180537 0.3282965 0.3974242 0.4028275 0.4692486 0.4877284 0.7293387 0.7800408 0.8692175 0.8895891 0.9640223 0.9655651 1.0270191 1.1510149 1.1863066 1.2874911 1.3128101 1.3630930 1.4723562 1.4913473 1.6626718 1.6636036 1.7120980 1.7588904 1.7671510 1.8226958 1.8517796 1.9432453 1.9687023 1.9805048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 215.343 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.43750 44 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709790 -3.5709347 -3.5636414 -3.5635967 -3.5592382 -3.5576053 -3.1218636 -3.1217595 -3.1213323 -3.1213199 -3.1209860 -3.1209682 -3.1209521 -3.1209485 -3.1202435 -3.1201950 -0.6258307 -0.5980552 0.0078593 0.0257845 0.0866442 0.0880862 0.1503952 0.1621183 0.1693851 0.2808366 0.2892495 0.3169333 0.3195240 0.3286735 0.3982585 0.4050448 0.4633282 0.4829210 0.7490160 0.7806494 0.8727854 0.8825839 0.9642302 0.9731989 1.0017021 1.1386753 1.1976746 1.2622378 1.3277890 1.3823748 1.4572194 1.4600242 1.6803697 1.6960976 1.7548353 1.7715193 1.7936228 1.8284911 1.8384036 1.8990821 1.9225213 1.9244318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2350.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 562.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.50000 45 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5709776 -3.5709354 -3.5636418 -3.5635970 -3.5592382 -3.5576053 -3.1218841 -3.1217701 -3.1213351 -3.1213229 -3.1209860 -3.1209752 -3.1209658 -3.1209565 -3.1202474 -3.1202086 -0.6237361 -0.6003610 0.0134704 0.0196953 0.0862999 0.0879696 0.1512636 0.1621547 0.1698449 0.2810861 0.2891343 0.3169381 0.3200277 0.3288094 0.3989051 0.4058996 0.4609274 0.4811697 0.7590160 0.7784858 0.8752801 0.8784646 0.9655849 0.9760882 0.9911517 1.1341769 1.2069208 1.2481223 1.3341389 1.3965838 1.4416077 1.4506760 1.6878054 1.7157638 1.7632437 1.7685150 1.8081864 1.8513610 1.8677404 1.8716086 1.8791410 1.8851975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.00000 46 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5706864 -3.5706208 -3.5639615 -3.5638981 -3.5591660 -3.5576760 -3.1218422 -3.1217920 -3.1213257 -3.1213237 -3.1209783 -3.1209733 -3.1209673 -3.1209299 -3.1202527 -3.1202376 -0.6439211 -0.5688708 -0.0115635 0.0662681 0.0906770 0.0984632 0.1065107 0.1513369 0.1694609 0.2716561 0.2843510 0.3004126 0.3109233 0.3168458 0.3975589 0.4328585 0.4447306 0.5162178 0.6879780 0.7570492 0.8546146 0.9355054 0.9413958 0.9640491 1.1829704 1.1980025 1.2601961 1.2697250 1.2912598 1.3994490 1.4221678 1.4253217 1.5391557 1.6605812 1.6959470 1.7086288 1.7356759 1.8451100 1.8721145 1.9287050 1.9994562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.06250 47 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706857 -3.5706190 -3.5639618 -3.5638980 -3.5591656 -3.5576734 -3.1218466 -3.1217902 -3.1213200 -3.1213174 -3.1209666 -3.1209627 -3.1209552 -3.1209246 -3.1202358 -3.1202130 -0.6433370 -0.5696245 -0.0113374 0.0641876 0.0909305 0.0980162 0.1084133 0.1519111 0.1694587 0.2716586 0.2846423 0.3007567 0.3109162 0.3169279 0.3980261 0.4246385 0.4532297 0.5150766 0.6869483 0.7589713 0.8562817 0.9364736 0.9391990 0.9672597 1.1831909 1.1846195 1.2562795 1.2596752 1.3086164 1.3591531 1.4334415 1.4697544 1.5437983 1.6433135 1.6867419 1.7142828 1.7325111 1.8489686 1.8849621 1.9418953 1.9922247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.12500 48 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706858 -3.5706186 -3.5639629 -3.5638989 -3.5591673 -3.5576716 -3.1218509 -3.1217867 -3.1213458 -3.1213191 -3.1209874 -3.1209822 -3.1209678 -3.1209252 -3.1202415 -3.1201858 -0.6416063 -0.5718377 -0.0106009 0.0589086 0.0914087 0.0967811 0.1132883 0.1534915 0.1694362 0.2717053 0.2853023 0.3017636 0.3109027 0.3171367 0.3993847 0.4140969 0.4641319 0.5117742 0.6855163 0.7639161 0.8605954 0.9347652 0.9393413 0.9742027 1.1550703 1.1813571 1.2424242 1.2500922 1.3205738 1.3376281 1.4538954 1.5241264 1.5576580 1.6172707 1.6700063 1.7102047 1.7219531 1.8775485 1.9056603 1.9709524 1.9723364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 333.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20833 0.18750 49 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706855 -3.5706182 -3.5639629 -3.5638982 -3.5591677 -3.5576717 -3.1218520 -3.1217746 -3.1213359 -3.1213171 -3.1209854 -3.1209675 -3.1209567 -3.1209266 -3.1202429 -3.1202185 -0.6387973 -0.5753667 -0.0091982 0.0519210 0.0918625 0.0950441 0.1195865 0.1557568 0.1694050 0.2719471 0.2858973 0.3034082 0.3108925 0.3174787 0.4016084 0.4060191 0.4716678 0.5066771 0.6871082 0.7704250 0.8658254 0.9300576 0.9439851 0.9813764 1.1207614 1.1723077 1.2201660 1.2519157 1.3033668 1.3547095 1.4785298 1.5423425 1.5869803 1.6188860 1.6525483 1.6882023 1.7297813 1.9073476 1.9398617 1.9451697 1.9882581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 331.709 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20833 0.25000 50 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706849 -3.5706183 -3.5639628 -3.5638983 -3.5591677 -3.5576716 -3.1218545 -3.1217684 -3.1213405 -3.1213225 -3.1209828 -3.1209687 -3.1209553 -3.1209319 -3.1202339 -3.1202068 -0.6350350 -0.5799750 -0.0069351 0.0441095 0.0922360 0.0931445 0.1260705 0.1583080 0.1693274 0.2724713 0.2860771 0.3054527 0.3108730 0.3178723 0.4014249 0.4045467 0.4740564 0.5003668 0.6944297 0.7772923 0.8699610 0.9253147 0.9501027 0.9863636 1.0861437 1.1563106 1.2015513 1.2645533 1.2987003 1.3554189 1.4968913 1.5304807 1.6033023 1.6428172 1.6506188 1.7039484 1.7385336 1.9161694 1.9274084 1.9718869 1.9831643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 322.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20833 0.31250 51 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706848 -3.5706179 -3.5639621 -3.5638970 -3.5591662 -3.5576713 -3.1218413 -3.1217488 -3.1213433 -3.1213199 -3.1209897 -3.1209675 -3.1209428 -3.1209266 -3.1202183 -3.1201937 -0.6305321 -0.5853205 -0.0036559 0.0359624 0.0913801 0.0925197 0.1318858 0.1607911 0.1691842 0.2732888 0.2857392 0.3074278 0.3108710 0.3182776 0.4006015 0.4079512 0.4713123 0.4936368 0.7080604 0.7831495 0.8715810 0.9203029 0.9571327 0.9880926 1.0538991 1.1383380 1.1939617 1.2842260 1.3021110 1.3409817 1.4979648 1.5024719 1.6259084 1.6513150 1.6826692 1.7488232 1.7525975 1.8889773 1.9202638 1.9642132 1.9947680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 322.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20833 0.37500 52 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706850 -3.5706183 -3.5639617 -3.5638965 -3.5591657 -3.5576718 -3.1218422 -3.1217485 -3.1213418 -3.1213215 -3.1209867 -3.1209675 -3.1209378 -3.1209273 -3.1202220 -3.1201951 -0.6256769 -0.5908885 0.0007116 0.0278292 0.0899690 0.0927059 0.1364380 0.1629124 0.1689545 0.2743004 0.2849830 0.3089247 0.3108550 0.3186251 0.4029726 0.4113299 0.4651995 0.4874557 0.7263999 0.7856439 0.8707441 0.9151909 0.9640763 0.9876095 1.0269848 1.1223393 1.1979779 1.2998566 1.3067414 1.3326746 1.4653994 1.4829949 1.6629520 1.6763447 1.7190753 1.7610842 1.8010344 1.8662986 1.8932229 1.9205391 1.9469817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 328.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20833 0.43750 53 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706871 -3.5706182 -3.5639615 -3.5638966 -3.5591658 -3.5576719 -3.1218514 -3.1217517 -3.1213492 -3.1213198 -3.1209929 -3.1209562 -3.1209478 -3.1209358 -3.1202358 -3.1201958 -0.6213145 -0.5957261 0.0061394 0.0200236 0.0890675 0.0928090 0.1393228 0.1644210 0.1686643 0.2752301 0.2841609 0.3097981 0.3108426 0.3188511 0.4066861 0.4139351 0.4587751 0.4829886 0.7461648 0.7818332 0.8693755 0.9109020 0.9694227 0.9869887 1.0085714 1.1111819 1.2091457 1.2807973 1.3268441 1.3484161 1.4288395 1.4643701 1.7035219 1.7053815 1.7539134 1.7752642 1.8251836 1.8520332 1.8689143 1.8886925 1.8956592 1.9704175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 442.915 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.134 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20833 0.50000 54 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5706876 -3.5706183 -3.5639633 -3.5638976 -3.5591677 -3.5576725 -3.1218607 -3.1217580 -3.1213558 -3.1213423 -3.1210003 -3.1209827 -3.1209707 -3.1209558 -3.1202473 -3.1202109 -0.6193280 -0.5978796 0.0116078 0.0137421 0.0887500 0.0928448 0.1403101 0.1650001 0.1684924 0.2756317 0.2837767 0.3100675 0.3108265 0.3189277 0.4085978 0.4149341 0.4558843 0.4813381 0.7588650 0.7750031 0.8689521 0.9090978 0.9714736 0.9870533 1.0017144 1.1071350 1.2167440 1.2695403 1.3357023 1.3631915 1.4078715 1.4555802 1.7155890 1.7315878 1.7678966 1.7841827 1.8288241 1.8354313 1.8515957 1.8673891 1.9209062 1.9264555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.00000 55 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5703348 -3.5702466 -3.5643415 -3.5642557 -3.5590834 -3.5577531 -3.1218310 -3.1217944 -3.1213597 -3.1213198 -3.1209939 -3.1209922 -3.1209846 -3.1209258 -3.1202464 -3.1202441 -0.6371788 -0.5694299 -0.0000487 0.0564109 0.0847063 0.0990417 0.1004241 0.1479745 0.1771958 0.2651789 0.2829270 0.2959101 0.3037896 0.3074009 0.4046617 0.4255085 0.4303066 0.5109562 0.7126325 0.7643426 0.8602243 0.9527640 0.9656678 0.9817021 1.1546085 1.1657742 1.2340212 1.2619086 1.2850407 1.3948020 1.4134483 1.4285062 1.5911883 1.6814561 1.7062979 1.7467342 1.7697683 1.8275329 1.8973401 1.9640141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.06250 56 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703347 -3.5702451 -3.5643431 -3.5642562 -3.5590836 -3.5577516 -3.1218598 -3.1217967 -3.1213416 -3.1213343 -3.1209859 -3.1209730 -3.1209701 -3.1209295 -3.1202538 -3.1202181 -0.6366355 -0.5700882 -0.0005073 0.0545007 0.0859425 0.1000265 0.1003911 0.1484674 0.1771681 0.2651395 0.2830583 0.2961882 0.3037679 0.3074443 0.4051806 0.4163077 0.4407227 0.5100440 0.7095610 0.7668489 0.8621633 0.9527887 0.9624693 0.9864097 1.1538865 1.1546336 1.2313629 1.2632843 1.2924329 1.3661444 1.4034270 1.4826297 1.5891595 1.6518281 1.7232443 1.7360102 1.7733122 1.8312483 1.9160724 1.9683517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.12500 57 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703352 -3.5702448 -3.5643425 -3.5642562 -3.5590834 -3.5577506 -3.1218478 -3.1217896 -3.1213414 -3.1213283 -3.1209809 -3.1209576 -3.1209546 -3.1209193 -3.1202445 -3.1201880 -0.6350259 -0.5720247 -0.0016345 0.0496083 0.0887267 0.0989339 0.1042086 0.1498294 0.1770923 0.2650971 0.2832845 0.2969746 0.3037640 0.3075671 0.4067253 0.4075369 0.4527219 0.5073857 0.7031810 0.7726102 0.8667720 0.9530515 0.9573431 0.9955089 1.1287399 1.1519181 1.2290504 1.2555279 1.3112339 1.3269834 1.4257933 1.5450163 1.5724457 1.6325770 1.7117514 1.7143243 1.7786595 1.8661966 1.9476516 1.9835846 1.9984365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.18750 58 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703347 -3.5702449 -3.5643431 -3.5642558 -3.5590844 -3.5577512 -3.1218492 -3.1217836 -3.1213514 -3.1213378 -3.1209881 -3.1209831 -3.1209549 -3.1209323 -3.1202391 -3.1202275 -0.6324168 -0.5751242 -0.0028441 0.0430548 0.0917250 0.0973940 0.1098042 0.1517824 0.1769563 0.2651995 0.2832512 0.2981419 0.3037485 0.3077548 0.4021025 0.4092142 0.4623197 0.5032124 0.6983954 0.7792740 0.8711459 0.9529106 0.9539542 1.0045780 1.1017474 1.1419619 1.2361665 1.2380691 1.2962715 1.3382707 1.4551443 1.5392377 1.6018669 1.6336065 1.6817604 1.7079022 1.7840633 1.9155947 1.9710678 1.9795858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 894.384 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.25000 0.25000 59 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703347 -3.5702450 -3.5643432 -3.5642559 -3.5590849 -3.5577507 -3.1218522 -3.1217821 -3.1213509 -3.1213419 -3.1210001 -3.1209821 -3.1209563 -3.1209306 -3.1202408 -3.1202221 -0.6289276 -0.5791921 -0.0035073 0.0357228 0.0943339 0.0957035 0.1161189 0.1539864 0.1767655 0.2656176 0.2827067 0.2994604 0.3037314 0.3079759 0.4006009 0.4124909 0.4675197 0.4979517 0.6989036 0.7854232 0.8725093 0.9491530 0.9558668 1.0103989 1.0779398 1.1261864 1.2209504 1.2538943 1.2867814 1.3452306 1.4838181 1.5141615 1.5985074 1.6539612 1.6800299 1.7320051 1.7895473 1.9506819 1.9558401 1.9796724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.31250 60 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703370 -3.5702452 -3.5643432 -3.5642545 -3.5590830 -3.5577512 -3.1218468 -3.1217759 -3.1213560 -3.1213499 -3.1210102 -3.1209843 -3.1209465 -3.1209401 -3.1202271 -3.1202017 -0.6247590 -0.5839393 -0.0031665 0.0282130 0.0941255 0.0963883 0.1220961 0.1561140 0.1765326 0.2664101 0.2816222 0.3006006 0.3037251 0.3081961 0.4030363 0.4162440 0.4673548 0.4922032 0.7064603 0.7891971 0.8703285 0.9452659 0.9588181 1.0098082 1.0607628 1.1091226 1.2138165 1.2784781 1.2879084 1.3340384 1.4854783 1.4996827 1.6019656 1.6414838 1.7272824 1.7791549 1.7940398 1.9294620 1.9372090 1.9630223 1.9836007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.37500 61 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703371 -3.5702452 -3.5643430 -3.5642545 -3.5590822 -3.5577513 -3.1218472 -3.1217764 -3.1213570 -3.1213502 -3.1210113 -3.1209705 -3.1209460 -3.1209357 -3.1202248 -3.1202044 -0.6202700 -0.5889196 -0.0016283 0.0210780 0.0928645 0.0978495 0.1269149 0.1578819 0.1762920 0.2675249 0.2801487 0.3014051 0.3037134 0.3083880 0.4086037 0.4199690 0.4626200 0.4867967 0.7206198 0.7873073 0.8674359 0.9404618 0.9623242 1.0026386 1.0524095 1.0941920 1.2172787 1.2978756 1.3059047 1.3140617 1.4476287 1.4922807 1.6295816 1.6562207 1.7685907 1.7935739 1.8264816 1.8954444 1.9006036 1.9372436 1.9411714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.43750 62 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703377 -3.5702445 -3.5643432 -3.5642544 -3.5590835 -3.5577524 -3.1218527 -3.1217597 -3.1213561 -3.1213457 -3.1210116 -3.1209898 -3.1209509 -3.1209429 -3.1202397 -3.1202190 -0.6162349 -0.5932831 0.0008776 0.0150277 0.0920514 0.0987165 0.1300191 0.1590557 0.1761038 0.2686434 0.2787237 0.3018526 0.3037023 0.3085198 0.4152634 0.4228476 0.4560107 0.4827943 0.7391611 0.7770571 0.8670047 0.9352620 0.9653318 0.9948182 1.0500114 1.0838977 1.2264720 1.2890719 1.3217998 1.3306070 1.4090398 1.4730258 1.6664135 1.6887286 1.7798845 1.8052408 1.8218716 1.8776737 1.8864850 1.9174299 1.9265378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.50000 63 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5703374 -3.5702429 -3.5643425 -3.5642537 -3.5590824 -3.5577505 -3.1218522 -3.1217561 -3.1213499 -3.1213439 -3.1209978 -3.1209855 -3.1209285 -3.1209077 -3.1202311 -3.1202092 -0.6143918 -0.5952412 0.0026314 0.0120643 0.0917826 0.0990079 0.1310882 0.1594700 0.1760380 0.2691791 0.2780890 0.3020024 0.3036989 0.3085695 0.4187216 0.4239648 0.4524931 0.4813023 0.7560853 0.7628078 0.8676202 0.9327299 0.9665482 0.9917497 1.0496519 1.0801938 1.2325297 1.2790990 1.3373803 1.3417923 1.3867744 1.4626941 1.6876354 1.7125823 1.7623606 1.7972858 1.8327264 1.8709541 1.8710833 1.9095216 1.9658765 1.9683316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 719.502 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.29167 0.00000 64 MATRIX SIZE 551 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699332 -3.5698219 -3.5647756 -3.5646645 -3.5589885 -3.5578435 -3.1218684 -3.1217994 -3.1213672 -3.1213666 -3.1210003 -3.1209964 -3.1209947 -3.1209212 -3.1202678 -3.1202487 -0.6297109 -0.5706112 0.0129228 0.0466822 0.0683664 0.1020752 0.1028636 0.1441476 0.1859304 0.2594878 0.2810159 0.2915439 0.2959184 0.2971894 0.4125611 0.4170594 0.4184938 0.5046596 0.7375381 0.7734626 0.8655251 0.9585832 0.9716600 1.0206828 1.1301561 1.1351974 1.2126866 1.2437777 1.3149066 1.3615047 1.4301321 1.4368072 1.6252047 1.6916922 1.7024196 1.7968056 1.8020505 1.8350038 1.9010321 1.9648551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.06250 65 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699318 -3.5698215 -3.5647759 -3.5646650 -3.5589890 -3.5578413 -3.1218664 -3.1217951 -3.1213673 -3.1213488 -3.1209894 -3.1209626 -3.1209598 -3.1209302 -3.1202614 -3.1202230 -0.6292181 -0.5711612 0.0111453 0.0449503 0.0710955 0.1025226 0.1029764 0.1445490 0.1858919 0.2594199 0.2810011 0.2917197 0.2959183 0.2972086 0.4082708 0.4131182 0.4293496 0.5039836 0.7321988 0.7766042 0.8676748 0.9586281 0.9705051 1.0218588 1.1275041 1.1297685 1.2115656 1.2520041 1.3140891 1.3704881 1.3765497 1.4968514 1.5999719 1.6784883 1.7338977 1.7829181 1.7993837 1.8376040 1.9172289 1.9666728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.12500 66 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699321 -3.5698198 -3.5647756 -3.5646642 -3.5589882 -3.5578406 -3.1218615 -3.1217891 -3.1213746 -3.1213485 -3.1209968 -3.1209673 -3.1209446 -3.1209241 -3.1202436 -3.1201983 -0.6277597 -0.5727832 0.0068754 0.0404577 0.0777283 0.1015870 0.1054188 0.1456659 0.1857835 0.2593013 0.2808145 0.2921990 0.2959171 0.2972717 0.4019049 0.4147660 0.4415351 0.5019850 0.7210964 0.7826411 0.8720852 0.9587605 0.9676105 1.0248668 1.1118930 1.1256170 1.2137906 1.2649972 1.3122156 1.3329734 1.3940147 1.5513105 1.5673368 1.6699493 1.7402037 1.7503114 1.8347948 1.8414987 1.9470511 1.9729812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.18750 67 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699341 -3.5698200 -3.5647752 -3.5646643 -3.5589892 -3.5578413 -3.1218620 -3.1217988 -3.1213730 -3.1213306 -3.1209998 -3.1209723 -3.1209482 -3.1209273 -3.1202469 -3.1202295 -0.6253995 -0.5753903 0.0019874 0.0342935 0.0857462 0.1002563 0.1088812 0.1472604 0.1856044 0.2592883 0.2801937 0.2928628 0.2959148 0.2973555 0.3993247 0.4173996 0.4525687 0.4988016 0.7105211 0.7885098 0.8745181 0.9589500 0.9642882 1.0278444 1.0983248 1.1143302 1.2266249 1.2620379 1.2947010 1.3300779 1.4259297 1.5132037 1.6265622 1.6509952 1.7097239 1.7498543 1.8445593 1.8914088 1.9665463 1.9893737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 532.251 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.25000 68 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699354 -3.5698208 -3.5647748 -3.5646646 -3.5589900 -3.5578415 -3.1218591 -3.1217921 -3.1213789 -3.1213498 -3.1210169 -3.1209977 -3.1209495 -3.1209430 -3.1202310 -3.1202274 -0.6222505 -0.5788322 -0.0022085 0.0273520 0.0932749 0.0987864 0.1129729 0.1490475 0.1853657 0.2595664 0.2789885 0.2935847 0.2959106 0.2974501 0.4008105 0.4208353 0.4603802 0.4946873 0.7044860 0.7926989 0.8724791 0.9588323 0.9617334 1.0276486 1.0915353 1.0983552 1.2476866 1.2495418 1.2832269 1.3355473 1.4605858 1.4861715 1.6058114 1.6687696 1.7071442 1.7759951 1.8448522 1.9309448 1.9694120 1.9760848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.31250 69 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699356 -3.5698208 -3.5647740 -3.5646631 -3.5589881 -3.5578417 -3.1218293 -3.1217738 -3.1213579 -3.1213532 -3.1210186 -3.1209934 -3.1209457 -3.1209403 -3.1202247 -3.1202012 -0.6184981 -0.5828798 -0.0050635 0.0203965 0.0974162 0.0991785 0.1173318 0.1507661 0.1851115 0.2602502 0.2772517 0.2942010 0.2959110 0.2975570 0.4060946 0.4247660 0.4632924 0.4900694 0.7054706 0.7924844 0.8682305 0.9572668 0.9605689 1.0225546 1.0818129 1.0914734 1.2419659 1.2787880 1.2795953 1.3256591 1.4672604 1.4897105 1.5882177 1.6371540 1.7707282 1.8110491 1.8355440 1.9094367 1.9386703 1.9717430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 502.668 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.29167 0.37500 70 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699357 -3.5698201 -3.5647743 -3.5646634 -3.5589883 -3.5578420 -3.1218337 -3.1217568 -3.1213612 -3.1213478 -3.1210205 -3.1209914 -3.1209489 -3.1209345 -3.1202205 -3.1202032 -0.6144672 -0.5871633 -0.0064079 0.0141704 0.0963149 0.1031036 0.1213241 0.1521727 0.1848732 0.2612923 0.2752068 0.2946564 0.2958857 0.2976481 0.4142521 0.4286411 0.4609091 0.4855967 0.7141564 0.7843078 0.8669871 0.9529236 0.9607299 1.0152177 1.0676394 1.0951488 1.2452096 1.2865230 1.3053757 1.3105982 1.4386489 1.4973777 1.6000708 1.6324126 1.8061324 1.8186518 1.8322116 1.8907383 1.9199031 1.9651836 1.9916639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.43750 71 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699363 -3.5698201 -3.5647736 -3.5646628 -3.5589876 -3.5578430 -3.1218281 -3.1217513 -3.1213582 -3.1213481 -3.1210203 -3.1210001 -3.1209449 -3.1209254 -3.1202221 -3.1202169 -0.6108458 -0.5909543 -0.0065459 0.0095525 0.0956056 0.1052732 0.1241193 0.1530973 0.1847063 0.2624158 0.2733764 0.2949391 0.2958585 0.2977141 0.4234170 0.4316413 0.4549243 0.4821919 0.7293003 0.7683302 0.8697510 0.9467307 0.9615181 1.0098322 1.0579947 1.0992369 1.2508762 1.2851161 1.3059769 1.3393394 1.4034437 1.4822485 1.6285025 1.6588165 1.7626445 1.7909143 1.8659309 1.9177905 1.9271951 1.9483732 1.9756272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.50000 72 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699360 -3.5698186 -3.5647731 -3.5646623 -3.5589879 -3.5578410 -3.1218297 -3.1217481 -3.1213520 -3.1213463 -3.1210072 -3.1209963 -3.1209268 -3.1209096 -3.1202286 -3.1202073 -0.6091879 -0.5926716 -0.0063608 0.0077490 0.0953712 0.1059619 0.1251207 0.1534194 0.1846516 0.2629669 0.2725774 0.2950462 0.2958410 0.2977358 0.4285740 0.4328038 0.4507556 0.4808988 0.7466096 0.7504459 0.8717869 0.9435082 0.9619487 1.0080356 1.0545486 1.1009912 1.2553267 1.2747925 1.3213271 1.3526439 1.3827765 1.4714077 1.6457010 1.6859194 1.7309223 1.7696612 1.8912222 1.9191426 1.9208052 1.9641452 1.9692055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 482.285 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.33333 0.00000 73 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694833 -3.5693528 -3.5652506 -3.5651188 -3.5588863 -3.5579392 -3.1218531 -3.1217823 -3.1213721 -3.1213302 -3.1209739 -3.1209645 -3.1209561 -3.1209345 -3.1202575 -3.1202349 -0.6217649 -0.5726041 0.0262905 0.0385169 0.0528139 0.1047455 0.1057906 0.1399377 0.1955443 0.2551272 0.2785618 0.2863571 0.2868429 0.2878863 0.4090115 0.4092610 0.4212043 0.4973721 0.7623615 0.7844650 0.8712521 0.9449015 0.9913285 1.0458631 1.1068146 1.1095423 1.1969845 1.2484546 1.3274229 1.3573789 1.4471780 1.4493636 1.6140117 1.6820093 1.7476215 1.7824766 1.8457405 1.8796600 1.9022669 1.9026303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1858.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 518.711 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.33333 0.06250 74 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694871 -3.5693538 -3.5652505 -3.5651182 -3.5588845 -3.5579431 -3.1218598 -3.1217972 -3.1213824 -3.1213590 -3.1210094 -3.1209936 -3.1209694 -3.1209364 -3.1202622 -3.1202239 -0.6213337 -0.5730365 0.0214368 0.0368201 0.0584264 0.1055025 0.1056777 0.1402512 0.1954959 0.2550572 0.2784125 0.2863579 0.2868665 0.2878962 0.4018108 0.4191944 0.4217670 0.4969113 0.7546773 0.7881626 0.8733783 0.9457448 0.9887236 1.0432520 1.1081148 1.1084682 1.1978159 1.2543656 1.3367058 1.3550128 1.3900320 1.5125363 1.5791165 1.7108016 1.7523760 1.7781612 1.8275577 1.8781660 1.9047075 1.9152139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.12500 75 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694872 -3.5693517 -3.5652502 -3.5651174 -3.5588838 -3.5579416 -3.1218515 -3.1217930 -3.1213801 -3.1213591 -3.1210061 -3.1209843 -3.1209482 -3.1209232 -3.1202424 -3.1201996 -0.6200594 -0.5743130 0.0124770 0.0323579 0.0694147 0.1047287 0.1081536 0.1411153 0.1953702 0.2549152 0.2778820 0.2863761 0.2869986 0.2879329 0.3980493 0.4234334 0.4308745 0.4955751 0.7396246 0.7935324 0.8765959 0.9480980 0.9822806 1.0384660 1.1024058 1.1115513 1.2052283 1.2685772 1.3350315 1.3550797 1.3610119 1.5259150 1.5834380 1.7005389 1.7832792 1.7865761 1.7998225 1.8800534 1.9064037 1.9379528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.18750 76 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694874 -3.5693518 -3.5652500 -3.5651175 -3.5588837 -3.5579419 -3.1218515 -3.1217936 -3.1213799 -3.1213593 -3.1210088 -3.1209841 -3.1209498 -3.1209222 -3.1202449 -3.1202005 -0.6180020 -0.5763765 0.0037708 0.0261071 0.0811472 0.1036199 0.1114175 0.1423447 0.1951648 0.2548452 0.2768006 0.2863924 0.2871644 0.2879968 0.3982421 0.4260817 0.4426229 0.4933918 0.7242503 0.7974384 0.8757877 0.9514019 0.9745997 1.0361275 1.0895557 1.1164531 1.2238669 1.2808613 1.2988842 1.3492246 1.3943462 1.4828648 1.6468741 1.6684246 1.7375640 1.8025079 1.8609643 1.8873483 1.9027508 1.9583993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.531 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.25000 77 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694878 -3.5693518 -3.5652500 -3.5651176 -3.5588855 -3.5579414 -3.1218521 -3.1217706 -3.1213839 -3.1213545 -3.1210115 -3.1210039 -3.1209482 -3.1209384 -3.1202310 -3.1202233 -0.6152661 -0.5791216 -0.0034591 0.0191069 0.0920076 0.1023923 0.1148181 0.1437145 0.1949125 0.2550228 0.2750974 0.2864084 0.2873405 0.2881056 0.4023663 0.4295098 0.4525092 0.4904843 0.7124078 0.7979241 0.8709142 0.9546312 0.9677384 1.0361154 1.0731892 1.1223779 1.2516755 1.2703625 1.2906350 1.3433187 1.4320743 1.4557302 1.6164260 1.6878056 1.7284428 1.8273385 1.8829719 1.8928450 1.9060942 1.9625933 1.9787000 1.9906980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.31250 78 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694890 -3.5693521 -3.5652493 -3.5651166 -3.5588839 -3.5579424 -3.1218413 -3.1217548 -3.1213831 -3.1213485 -3.1210250 -3.1210050 -3.1209479 -3.1209412 -3.1202234 -3.1202023 -0.6120195 -0.5823798 -0.0088146 0.0122819 0.1011028 0.1012373 0.1179175 0.1450222 0.1946493 0.2555732 0.2729266 0.2864312 0.2874737 0.2882469 0.4099219 0.4333933 0.4584893 0.4870997 0.7068894 0.7913895 0.8678000 0.9561583 0.9627660 1.0347089 1.0569731 1.1288997 1.2661995 1.2850628 1.2863506 1.3280643 1.4462776 1.4691289 1.5848411 1.6435379 1.7923887 1.8397316 1.8519823 1.8809222 1.9134353 1.9546659 1.9678650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.37500 79 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694891 -3.5693521 -3.5652493 -3.5651167 -3.5588840 -3.5579424 -3.1218402 -3.1217572 -3.1213807 -3.1213520 -3.1210270 -3.1210061 -3.1209464 -3.1209377 -3.1202258 -3.1202059 -0.6085462 -0.5858658 -0.0122517 0.0064599 0.1003118 0.1077990 0.1204676 0.1460876 0.1944181 0.2564715 0.2705772 0.2864514 0.2875482 0.2883864 0.4199229 0.4372027 0.4591981 0.4836976 0.7092769 0.7765797 0.8705346 0.9542325 0.9598931 1.0312415 1.0433903 1.1353899 1.2776806 1.2815366 1.3072405 1.3206168 1.4329764 1.4936985 1.5784723 1.6178848 1.7862381 1.7999801 1.8729431 1.8843227 1.9406373 1.9552534 1.9704693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.43750 80 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694897 -3.5693520 -3.5652485 -3.5651156 -3.5588825 -3.5579435 -3.1218385 -3.1217589 -3.1213750 -3.1213470 -3.1210200 -3.1210129 -3.1209408 -3.1209175 -3.1202305 -3.1202178 -0.6054331 -0.5889883 -0.0140043 0.0024422 0.0997151 0.1117864 0.1222302 0.1467850 0.1942645 0.2574812 0.2685825 0.2864730 0.2875881 0.2884840 0.4307238 0.4401529 0.4549676 0.4810200 0.7192600 0.7573442 0.8764212 0.9494309 0.9586877 1.0284310 1.0342822 1.1405520 1.2746176 1.2905199 1.3030885 1.3528285 1.4065052 1.4901839 1.5952933 1.6292166 1.7333244 1.7618422 1.8822354 1.9295170 1.9483434 1.9765869 1.9805444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 999.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33333 0.50000 81 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694894 -3.5693507 -3.5652497 -3.5651160 -3.5588838 -3.5579415 -3.1218476 -3.1217663 -3.1213756 -3.1213666 -3.1210183 -3.1210176 -3.1209241 -3.1209163 -3.1202376 -3.1202161 -0.6040066 -0.5904183 -0.0145037 0.0009835 0.0995148 0.1130845 0.1228814 0.1470244 0.1942076 0.2579721 0.2677354 0.2864755 0.2875909 0.2885248 0.4374424 0.4412881 0.4504200 0.4799812 0.7309066 0.7423592 0.8795503 0.9465929 0.9584138 1.0275339 1.0310513 1.1425878 1.2730547 1.2840408 1.3184611 1.3680547 1.3891672 1.4807432 1.6078299 1.6529101 1.6993814 1.7422873 1.8856545 1.9423982 1.9636962 1.9798183 1.9815341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5667.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1700.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 539.782 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.00000 82 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5690014 -3.5688507 -3.5657599 -3.5656092 -3.5587740 -3.5580492 -3.1218487 -3.1218024 -3.1213953 -3.1213455 -3.1210114 -3.1209895 -3.1209672 -3.1209556 -3.1202589 -3.1202413 -0.6136168 -0.5755670 0.0280513 0.0396723 0.0440951 0.1052507 0.1091692 0.1354556 0.2058839 0.2523911 0.2749527 0.2750456 0.2808455 0.2820996 0.4023838 0.4023861 0.4304835 0.4891439 0.7863512 0.7970511 0.8768928 0.9277082 1.0105735 1.0504290 1.0813746 1.0924988 1.1879878 1.2828857 1.2939685 1.4089806 1.4596228 1.4709592 1.5897664 1.6565288 1.7373904 1.7865811 1.8596533 1.8772100 1.8933525 1.9700182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.06250 83 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690004 -3.5688496 -3.5657592 -3.5656076 -3.5587714 -3.5580505 -3.1218452 -3.1217926 -3.1213856 -3.1213366 -3.1210046 -3.1209736 -3.1209323 -3.1209287 -3.1202540 -3.1202185 -0.6132590 -0.5758735 0.0235274 0.0316756 0.0553981 0.1064046 0.1089537 0.1356881 0.2058440 0.2523484 0.2747815 0.2750570 0.2807331 0.2821029 0.3973991 0.4106287 0.4310422 0.4889180 0.7765860 0.8009836 0.8784413 0.9287614 1.0064194 1.0434815 1.0904315 1.0926855 1.1911847 1.2860170 1.3035069 1.4007139 1.4114391 1.5276422 1.5553321 1.6979432 1.7307936 1.7843690 1.8573352 1.8699887 1.8872557 1.9712363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 501.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.12500 84 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690023 -3.5688499 -3.5657592 -3.5656078 -3.5587715 -3.5580506 -3.1218483 -3.1217966 -3.1213852 -3.1213623 -3.1210137 -3.1209911 -3.1209506 -3.1209256 -3.1202409 -3.1202031 -0.6122044 -0.5767858 0.0130320 0.0252705 0.0691013 0.1083380 0.1094056 0.1362998 0.2057046 0.2522324 0.2741739 0.2750284 0.2804213 0.2821261 0.3961907 0.4212464 0.4326270 0.4882051 0.7588015 0.8043839 0.8789928 0.9319119 0.9964225 1.0376371 1.0821041 1.1118729 1.2040565 1.2945724 1.3283489 1.3519068 1.4020541 1.4978178 1.6011183 1.7050905 1.7657082 1.7839413 1.8212072 1.8647603 1.9002480 1.9639098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.18750 85 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690031 -3.5688487 -3.5657591 -3.5656078 -3.5587720 -3.5580515 -3.1218413 -3.1217757 -3.1213882 -3.1213561 -3.1210199 -3.1210046 -3.1209527 -3.1209324 -3.1202431 -3.1202118 -0.6105076 -0.5782697 0.0026418 0.0182696 0.0823049 0.1074605 0.1133079 0.1371697 0.2054936 0.2521718 0.2730041 0.2749911 0.2800618 0.2821428 0.3989016 0.4329888 0.4351399 0.4869927 0.7397456 0.8046708 0.8747329 0.9368529 0.9847763 1.0401934 1.0676838 1.1295694 1.2280421 1.3044508 1.3114228 1.3624534 1.3936565 1.4533688 1.6548011 1.6845585 1.7656962 1.7858125 1.8352534 1.8836157 1.9087057 1.9309594 1.9799920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 740.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.37500 0.25000 86 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690030 -3.5688487 -3.5657592 -3.5656083 -3.5587731 -3.5580504 -3.1218441 -3.1217760 -3.1213901 -3.1213576 -3.1210214 -3.1210068 -3.1209524 -3.1209391 -3.1202309 -3.1202208 -0.6082626 -0.5802652 -0.0061262 0.0108408 0.0942557 0.1064881 0.1171974 0.1381341 0.2052432 0.2523033 0.2712231 0.2749474 0.2797894 0.2821722 0.4052443 0.4383691 0.4441649 0.4852973 0.7230891 0.7988580 0.8701041 0.9425463 0.9741926 1.0465195 1.0509085 1.1431150 1.2600557 1.2838745 1.3117814 1.3812556 1.4016743 1.4274681 1.6222962 1.7099499 1.7380354 1.8016720 1.8759674 1.8761004 1.9030569 1.9116642 1.9610195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.31250 87 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690031 -3.5688487 -3.5657603 -3.5656073 -3.5587721 -3.5580506 -3.1218419 -3.1217760 -3.1213900 -3.1213754 -3.1210292 -3.1210172 -3.1209515 -3.1209389 -3.1202270 -3.1202075 -0.6056156 -0.5826644 -0.0128844 0.0038465 0.1043839 0.1055706 0.1204522 0.1390529 0.2049855 0.2527336 0.2690079 0.2749113 0.2796339 0.2821898 0.4145322 0.4419864 0.4527409 0.4831999 0.7116835 0.7847280 0.8712260 0.9473417 0.9659687 1.0349641 1.0496308 1.1515598 1.2765316 1.2968645 1.3088245 1.3613011 1.4264525 1.4425719 1.5854593 1.6580417 1.7688558 1.8158994 1.8272291 1.8696493 1.8896209 1.9443337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.37500 88 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690036 -3.5688487 -3.5657591 -3.5656067 -3.5587711 -3.5580519 -3.1218410 -3.1217757 -3.1213815 -3.1213510 -3.1210333 -3.1210030 -3.1209454 -3.1209263 -3.1202332 -3.1202240 -0.6028033 -0.5852682 -0.0175369 -0.0019149 0.1048312 0.1122583 0.1226592 0.1397999 0.2047742 0.2534781 0.2666844 0.2748850 0.2795651 0.2822035 0.4256626 0.4455057 0.4567548 0.4809691 0.7076513 0.7652051 0.8778519 0.9492643 0.9604958 1.0219355 1.0480387 1.1548580 1.2863864 1.3023882 1.3354672 1.3436513 1.4271353 1.4785510 1.5648829 1.6174409 1.7566983 1.7670382 1.8023419 1.8770628 1.9315268 1.9815961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.43750 89 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690048 -3.5688489 -3.5657586 -3.5656063 -3.5587705 -3.5580524 -3.1218355 -3.1217742 -3.1213827 -3.1213661 -3.1210283 -3.1210260 -3.1209403 -3.1209181 -3.1202326 -3.1202260 -0.6002965 -0.5876360 -0.0201809 -0.0057469 0.1043519 0.1175673 0.1235974 0.1402813 0.2046239 0.2543063 0.2647705 0.2748660 0.2795420 0.2822137 0.4370536 0.4481998 0.4552986 0.4791238 0.7116032 0.7452333 0.8858042 0.9477674 0.9575624 1.0133327 1.0455246 1.1545380 1.2985999 1.3024551 1.3362937 1.3705763 1.4120519 1.4928580 1.5679036 1.6071098 1.7023462 1.7352694 1.8001694 1.8705612 1.9935104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.50000 90 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5690045 -3.5688477 -3.5657587 -3.5656064 -3.5587717 -3.5580503 -3.1218371 -3.1217714 -3.1213788 -3.1213684 -3.1210264 -3.1210236 -3.1209195 -3.1209180 -3.1202385 -3.1202174 -0.5991495 -0.5887344 -0.0210237 -0.0071002 0.1041932 0.1196597 0.1236202 0.1404468 0.2045761 0.2547134 0.2639783 0.2748570 0.2795341 0.2822264 0.4446837 0.4492374 0.4510950 0.4783895 0.7184060 0.7328369 0.8895805 0.9462017 0.9566757 1.0103082 1.0446183 1.1538198 1.2993128 1.3056928 1.3410892 1.3875233 1.3985296 1.4886324 1.5748811 1.6219166 1.6697234 1.7184159 1.8017371 1.8677578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1868.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 560.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.484 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.00000 91 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5684872 -3.5683205 -3.5662938 -3.5661287 -3.5586559 -3.5581656 -3.1218371 -3.1218072 -3.1213978 -3.1213450 -3.1210200 -3.1209957 -3.1209607 -3.1209494 -3.1202521 -3.1202443 -0.6055596 -0.5795978 0.0228842 0.0296023 0.0587652 0.1025444 0.1129745 0.1308219 0.2168157 0.2515937 0.2634280 0.2689222 0.2768378 0.2781098 0.3976592 0.3976742 0.4402666 0.4801406 0.8079630 0.8104586 0.8812714 0.9099333 1.0281013 1.0431795 1.0599627 1.0784910 1.1869270 1.2624108 1.3392174 1.4633984 1.4760891 1.4945352 1.5655422 1.6259596 1.6645238 1.7486385 1.8922671 1.9055091 1.9395611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 528.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.06250 92 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684869 -3.5683200 -3.5662934 -3.5661277 -3.5586550 -3.5581667 -3.1218362 -3.1217858 -3.1213960 -3.1213371 -3.1210322 -3.1209948 -3.1209505 -3.1209470 -3.1202671 -3.1202392 -0.6052883 -0.5797779 0.0196435 0.0254499 0.0645335 0.1040645 0.1128137 0.1309605 0.2167732 0.2515697 0.2634167 0.2688498 0.2765459 0.2780315 0.3950325 0.4038744 0.4407599 0.4801061 0.7970990 0.8137592 0.8814517 0.9107724 1.0225807 1.0372784 1.0750951 1.0751384 1.1926138 1.2721039 1.3409554 1.4218357 1.4645348 1.5220034 1.5544358 1.6630226 1.6713603 1.7428211 1.8892391 1.9103498 1.9105945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.12500 93 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684860 -3.5683192 -3.5662939 -3.5661275 -3.5586533 -3.5581652 -3.1218347 -3.1217938 -3.1213882 -3.1213512 -3.1210102 -3.1210024 -3.1209412 -3.1209232 -3.1202375 -3.1202007 -0.6044896 -0.5803160 0.0108306 0.0185830 0.0759759 0.1079835 0.1123750 0.1313417 0.2166424 0.2515121 0.2633740 0.2685953 0.2757569 0.2778351 0.3962357 0.4130394 0.4421933 0.4799837 0.7781562 0.8134099 0.8787403 0.9139510 1.0097548 1.0387305 1.0644448 1.0994698 1.2104910 1.2972158 1.3455829 1.3694689 1.4521415 1.4781543 1.6109344 1.6719531 1.7169158 1.7477689 1.8548283 1.8811567 1.9233692 1.9765122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.18750 94 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684867 -3.5683186 -3.5662945 -3.5661279 -3.5586548 -3.5581662 -3.1218331 -3.1217893 -3.1213914 -3.1213470 -3.1210325 -3.1210122 -3.1209353 -3.1209290 -3.1202311 -3.1202137 -0.6032127 -0.5812049 0.0006952 0.0109466 0.0882088 0.1117424 0.1130203 0.1318678 0.2164415 0.2514873 0.2632946 0.2680250 0.2746918 0.2775247 0.4011633 0.4241554 0.4444259 0.4796896 0.7566224 0.8073852 0.8739253 0.9197120 0.9950739 1.0486421 1.0495930 1.1231039 1.2388353 1.3263078 1.3316176 1.3507625 1.4251538 1.4525166 1.6315933 1.6938239 1.7250942 1.7944324 1.8133001 1.8694175 1.9139700 1.9302389 1.9669117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.25000 95 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684876 -3.5683192 -3.5662943 -3.5661268 -3.5586553 -3.5581658 -3.1218305 -3.1217792 -3.1213925 -3.1213796 -3.1210322 -3.1210234 -3.1209539 -3.1209375 -3.1202276 -3.1202222 -0.6015373 -0.5824219 -0.0084419 0.0030740 0.0995974 0.1110389 0.1180270 0.1324525 0.2162037 0.2516058 0.2631998 0.2669769 0.2736923 0.2771828 0.4093405 0.4358308 0.4472548 0.4791473 0.7362873 0.7933115 0.8735137 0.9270014 0.9816103 1.0315959 1.0618288 1.1411394 1.2741196 1.2981466 1.3470998 1.3714184 1.4083482 1.4368261 1.6118957 1.6931399 1.7345105 1.7846712 1.8492906 1.8518761 1.8605605 1.9238698 1.9828977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.31250 96 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684877 -3.5683192 -3.5662935 -3.5661264 -3.5586536 -3.5581659 -3.1218304 -3.1217811 -3.1213870 -3.1213762 -3.1210252 -3.1210220 -3.1209438 -3.1209342 -3.1202266 -3.1202066 -0.5995837 -0.5839172 -0.0158120 -0.0041404 0.1093456 0.1103775 0.1222211 0.1330045 0.2159725 0.2519396 0.2631130 0.2654098 0.2730271 0.2768491 0.4198847 0.4462149 0.4503824 0.4783300 0.7199857 0.7733226 0.8791211 0.9343757 0.9708035 1.0160177 1.0677443 1.1498068 1.2889413 1.3135570 1.3355695 1.4079472 1.4139252 1.4270775 1.5803245 1.6778273 1.6957794 1.7860906 1.8012933 1.8291695 1.8881501 1.9881818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.37500 97 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684882 -3.5683194 -3.5662935 -3.5661265 -3.5586538 -3.5581674 -3.1218303 -3.1217823 -3.1213856 -3.1213772 -3.1210381 -3.1210240 -3.1209444 -3.1209398 -3.1202339 -3.1202277 -0.5975339 -0.5855788 -0.0211102 -0.0099331 0.1098348 0.1170001 0.1250919 0.1334473 0.2157715 0.2524855 0.2630390 0.2635986 0.2726793 0.2765695 0.4315064 0.4531959 0.4533596 0.4773083 0.7100607 0.7519320 0.8881581 0.9399667 0.9631889 1.0035943 1.0660781 1.1487229 1.2975187 1.3301886 1.3545049 1.3992342 1.4296408 1.4552686 1.5539454 1.6286514 1.6998074 1.7261649 1.7613537 1.8134555 1.9623179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 917.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.41667 0.43750 98 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684882 -3.5683193 -3.5662931 -3.5661258 -3.5586531 -3.5581674 -3.1218284 -3.1217818 -3.1213808 -3.1213755 -3.1210369 -3.1210227 -3.1209363 -3.1209222 -3.1202328 -3.1202281 -0.5957278 -0.5871253 -0.0242558 -0.0136984 0.1094863 0.1223283 0.1262902 0.1337358 0.2156399 0.2531025 0.2620635 0.2629965 0.2725362 0.2763909 0.4425083 0.4550490 0.4556149 0.4763691 0.7079044 0.7331320 0.8970475 0.9422942 0.9587963 0.9955419 1.0620872 1.1430518 1.3128161 1.3343706 1.3892300 1.3918974 1.4244959 1.4847639 1.5450043 1.5991537 1.6728044 1.6988342 1.7302916 1.8028211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.660 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.50000 99 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5684873 -3.5683182 -3.5662925 -3.5661259 -3.5586537 -3.5581673 -3.1218228 -3.1217765 -3.1213657 -3.1213518 -3.1210206 -3.1210118 -3.1209284 -3.1209191 -3.1202419 -3.1202410 -0.5949065 -0.5878547 -0.0252913 -0.0150074 0.1093708 0.1249255 0.1258987 0.1338370 0.2155963 0.2534097 0.2614321 0.2629856 0.2724974 0.2763265 0.4498506 0.4522948 0.4564757 0.4759677 0.7104750 0.7232208 0.9010271 0.9424492 0.9573847 0.9927441 1.0603819 1.1400494 1.3192149 1.3404373 1.3855983 1.4102870 1.4166125 1.4905439 1.5461622 1.5996813 1.6428018 1.6930186 1.7229621 1.7988077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.00000 100 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5679496 -3.5677728 -3.5668440 -3.5666676 -3.5585326 -3.5582861 -3.1218237 -3.1217985 -3.1214002 -3.1213981 -3.1210246 -3.1210237 -3.1209473 -3.1209367 -3.1202520 -3.1202484 -0.5978861 -0.5847189 0.0198289 0.0229291 0.0732122 0.0960831 0.1171260 0.1261518 0.2281896 0.2516554 0.2530232 0.2622531 0.2749585 0.2754904 0.3949016 0.3949270 0.4503585 0.4705274 0.8228024 0.8240257 0.8835066 0.8947243 1.0360112 1.0429536 1.0441085 1.0665729 1.1946767 1.2341513 1.4062666 1.4836563 1.5184414 1.5217343 1.5453263 1.5827101 1.6093022 1.6863932 1.9201476 1.9533210 1.9840955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1868.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 533.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.968 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.06250 101 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679499 -3.5677732 -3.5668432 -3.5666683 -3.5585333 -3.5582865 -3.1218231 -3.1217928 -3.1213992 -3.1213775 -3.1210344 -3.1210153 -3.1209595 -3.1209440 -3.1202573 -3.1202451 -0.5977132 -0.5847744 0.0169502 0.0198654 0.0769979 0.0981112 0.1170306 0.1262034 0.2281456 0.2516206 0.2530104 0.2622258 0.2746245 0.2753374 0.3945725 0.3989951 0.4507575 0.4706649 0.8144454 0.8235038 0.8822337 0.8948499 1.0361403 1.0367800 1.0572721 1.0618365 1.2024480 1.2437756 1.4067314 1.4411484 1.4915580 1.5314028 1.5566602 1.6064974 1.6407755 1.6848944 1.9119611 1.9488119 1.9530184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 518.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.12500 102 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679501 -3.5677744 -3.5668431 -3.5666679 -3.5585320 -3.5582866 -3.1218339 -3.1218175 -3.1214000 -3.1213858 -3.1210305 -3.1210220 -3.1209468 -3.1209422 -3.1202429 -3.1202282 -0.5972069 -0.5849447 0.0092949 0.0131403 0.0858235 0.1032900 0.1167728 0.1263545 0.2280257 0.2515436 0.2529859 0.2621366 0.2737300 0.2748762 0.3980050 0.4064105 0.4519275 0.4710463 0.7963909 0.8168738 0.8788141 0.8972311 1.0224806 1.0470834 1.0490297 1.0807374 1.2241003 1.2686920 1.3884172 1.4055066 1.4470889 1.5234000 1.5718797 1.6541606 1.6701928 1.7179820 1.8878862 1.8905024 1.9405578 1.9518832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 748.374 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.45833 0.18750 103 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679488 -3.5677725 -3.5668433 -3.5666682 -3.5585323 -3.5582860 -3.1218348 -3.1218046 -3.1213962 -3.1213825 -3.1210196 -3.1210132 -3.1209368 -3.1209336 -3.1202368 -3.1202242 -0.5964072 -0.5852414 -0.0001098 0.0050141 0.0961913 0.1098706 0.1164062 0.1265661 0.2278511 0.2514333 0.2529868 0.2619576 0.2724447 0.2741740 0.4048939 0.4164432 0.4537361 0.4715829 0.7739628 0.8023814 0.8779384 0.9028063 1.0059924 1.0322451 1.0650027 1.1053410 1.2555283 1.3028839 1.3449773 1.3826375 1.4320594 1.5116128 1.5750582 1.6445382 1.7343216 1.7879641 1.8239684 1.8620222 1.8849583 1.9059598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.25000 104 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679488 -3.5677725 -3.5668433 -3.5666669 -3.5585323 -3.5582851 -3.1218222 -3.1218002 -3.1213951 -3.1213810 -3.1210205 -3.1210163 -3.1209362 -3.1209302 -3.1202337 -3.1202011 -0.5953765 -0.5856773 -0.0090949 -0.0032554 0.1061775 0.1159920 0.1164030 0.1267957 0.2276448 0.2513013 0.2530559 0.2616298 0.2710233 0.2733786 0.4145477 0.4279394 0.4559783 0.4721154 0.7512982 0.7818198 0.8823153 0.9106353 0.9905909 1.0152249 1.0812936 1.1246795 1.2931146 1.3154077 1.3426091 1.3533534 1.4386403 1.4964322 1.5722914 1.6266281 1.7611235 1.7933216 1.8192330 1.8276268 1.8505982 1.8937366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.31250 105 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679504 -3.5677731 -3.5668428 -3.5666668 -3.5585321 -3.5582872 -3.1218283 -3.1218004 -3.1214050 -3.1213883 -3.1210377 -3.1210255 -3.1209473 -3.1209410 -3.1202422 -3.1202316 -0.5942032 -0.5862554 -0.0166543 -0.0106596 0.1147906 0.1155956 0.1219656 0.1270038 0.2274366 0.2511657 0.2532474 0.2610759 0.2697381 0.2725917 0.4258860 0.4393112 0.4583843 0.4725052 0.7313185 0.7593369 0.8905944 0.9195050 0.9778422 1.0002203 1.0886710 1.1331234 1.3047968 1.3344073 1.3380580 1.3854928 1.4500449 1.4791463 1.5578463 1.6173238 1.7012918 1.7560908 1.7829336 1.7931016 1.9100209 1.9627063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.37500 106 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679494 -3.5677728 -3.5668427 -3.5666669 -3.5585323 -3.5582871 -3.1218277 -3.1217979 -3.1214066 -3.1213657 -3.1210282 -3.1210249 -3.1209442 -3.1209342 -3.1202466 -3.1202308 -0.5930062 -0.5869459 -0.0222786 -0.0164702 0.1152745 0.1214924 0.1260075 0.1271717 0.2272623 0.2510592 0.2535590 0.2603406 0.2688024 0.2719417 0.4374077 0.4485747 0.4606056 0.4726747 0.7164669 0.7384708 0.9005676 0.9277366 0.9685237 0.9885683 1.0861797 1.1301138 1.3121869 1.3386847 1.3769982 1.4287684 1.4583612 1.4641031 1.5356231 1.6177075 1.6471950 1.6970609 1.7448667 1.7668116 1.9904617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.43750 107 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679496 -3.5677728 -3.5668437 -3.5666668 -3.5585326 -3.5582871 -3.1218327 -3.1218033 -3.1214073 -3.1213631 -3.1210371 -3.1210283 -3.1209408 -3.1209314 -3.1202492 -3.1202316 -0.5919827 -0.5876309 -0.0257158 -0.0201764 0.1150646 0.1259981 0.1272774 0.1281687 0.2271470 0.2509861 0.2539057 0.2596164 0.2682775 0.2715045 0.4471733 0.4536396 0.4622332 0.4726548 0.7087072 0.7222437 0.9093737 0.9332922 0.9629187 0.9811679 1.0802326 1.1225325 1.3268596 1.3484673 1.4158919 1.4431983 1.4657022 1.4671299 1.5207245 1.6062039 1.6205861 1.6460179 1.7139784 1.7503812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 620.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.50000 108 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5679495 -3.5677721 -3.5668434 -3.5666668 -3.5585331 -3.5582873 -3.1218391 -3.1218180 -3.1214079 -3.1214052 -3.1210369 -3.1210259 -3.1209393 -3.1209305 -3.1202607 -3.1202587 -0.5915266 -0.5879677 -0.0268682 -0.0214505 0.1149944 0.1273135 0.1281964 0.1282228 0.2271072 0.2509615 0.2540714 0.2592937 0.2681148 0.2713480 0.4528073 0.4534156 0.4628412 0.4726065 0.7075404 0.7149260 0.9131110 0.9350888 0.9610590 0.9786146 1.0774758 1.1187944 1.3339191 1.3553721 1.4347221 1.4351765 1.4660223 1.4806754 1.5179317 1.5930489 1.6195180 1.6218400 1.7022613 1.7444901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 652.451 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.00000 109 MATRIX SIZE 550 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5673988 -3.5673988 -3.5672192 -3.5672192 -3.5584092 -3.5584092 -3.1218112 -3.1218112 -3.1213997 -3.1213997 -3.1210259 -3.1210259 -3.1209425 -3.1209425 -3.1202508 -3.1202508 -0.5908654 -0.5908654 0.0197212 0.0197212 0.0860284 0.0860284 0.1215492 0.1215492 0.2398526 0.2398526 0.2566955 0.2566955 0.2744750 0.2744750 0.3940120 0.3940120 0.4605215 0.4605215 0.8293767 0.8293767 0.8859996 0.8859996 1.0357164 1.0357164 1.0553140 1.0553140 1.2109211 1.2109211 1.4695811 1.4695811 1.5294120 1.5294120 1.5463411 1.5463411 1.6271042 1.6271042 1.9485199 1.9485199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5667.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1889.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 647.739 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.06250 110 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673993 -3.5673993 -3.5672201 -3.5672201 -3.5584098 -3.5584098 -3.1218121 -3.1218121 -3.1214007 -3.1214007 -3.1210288 -3.1210288 -3.1209611 -3.1209611 -3.1202509 -3.1202509 -0.5908022 -0.5908022 0.0169208 0.0169208 0.0887626 0.0887626 0.1215224 0.1215224 0.2398066 0.2398066 0.2566823 0.2566823 0.2742095 0.2742095 0.3959042 0.3959042 0.4608016 0.4608016 0.8246720 0.8246720 0.8849021 0.8849021 1.0432251 1.0432251 1.0494774 1.0494774 1.2199956 1.2199956 1.4535139 1.4535139 1.4980542 1.4980542 1.5873741 1.5873741 1.6367335 1.6367335 1.9400370 1.9400370 1.9850170 1.9850170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 633.810 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.12500 111 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673990 -3.5673990 -3.5672199 -3.5672199 -3.5584090 -3.5584090 -3.1218131 -3.1218131 -3.1214006 -3.1214006 -3.1210249 -3.1210249 -3.1209428 -3.1209428 -3.1202265 -3.1202265 -0.5906209 -0.5906209 0.0099395 0.0099395 0.0955555 0.0955555 0.1214623 0.1214623 0.2397114 0.2397114 0.2566557 0.2566557 0.2734777 0.2734777 0.4014052 0.4014052 0.4616255 0.4616255 0.8107337 0.8107337 0.8846449 0.8846449 1.0352956 1.0352956 1.0619880 1.0619880 1.2439137 1.2439137 1.4087533 1.4087533 1.4926311 1.4926311 1.5952616 1.5952616 1.6894340 1.6894340 1.9147731 1.9147731 1.9205318 1.9205318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 652.451 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.18750 112 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673990 -3.5673990 -3.5672200 -3.5672200 -3.5584093 -3.5584093 -3.1218127 -3.1218127 -3.1213989 -3.1213989 -3.1210288 -3.1210288 -3.1209453 -3.1209453 -3.1202273 -3.1202273 -0.5903499 -0.5903499 0.0012359 0.0012359 0.1039525 0.1039525 0.1213728 0.1213728 0.2395626 0.2395626 0.2566093 0.2566093 0.2724014 0.2724014 0.4099954 0.4099954 0.4628590 0.4628590 0.7901281 0.7901281 0.8881881 0.8881881 1.0181829 1.0181829 1.0845126 1.0845126 1.2772028 1.2772028 1.3655480 1.3655480 1.4959195 1.4959195 1.5832694 1.5832694 1.7598079 1.7598079 1.8542931 1.8542931 1.8789094 1.8789094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.25000 113 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673971 -3.5673971 -3.5672180 -3.5672180 -3.5584084 -3.5584084 -3.1217949 -3.1217949 -3.1213688 -3.1213688 -3.1210067 -3.1210067 -3.1209243 -3.1209243 -3.1202207 -3.1202207 -0.5900286 -0.5900286 -0.0074149 -0.0074149 0.1122234 0.1122234 0.1212786 0.1212786 0.2394005 0.2394005 0.2565683 0.2565683 0.2711805 0.2711805 0.4207882 0.4207882 0.4643366 0.4643366 0.7670184 0.7670184 0.8952353 0.8952353 1.0016524 1.0016524 1.1031279 1.1031279 1.3162232 1.3162232 1.3349243 1.3349243 1.5013232 1.5013232 1.5658759 1.5658759 1.7895130 1.7895130 1.8068257 1.8068257 1.8671658 1.8671658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 715.507 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.31250 114 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673975 -3.5673975 -3.5672187 -3.5672187 -3.5584089 -3.5584089 -3.1218206 -3.1218206 -3.1213789 -3.1213789 -3.1210187 -3.1210187 -3.1209339 -3.1209339 -3.1202404 -3.1202404 -0.5897066 -0.5897066 -0.0149507 -0.0149507 0.1193449 0.1193449 0.1211697 0.1211697 0.2392265 0.2392265 0.2565125 0.2565125 0.2699894 0.2699894 0.4324332 0.4324332 0.4658170 0.4658170 0.7448232 0.7448232 0.9044568 0.9044568 0.9875523 0.9875523 1.1112117 1.1112117 1.3225740 1.3225740 1.3586609 1.3586609 1.5054438 1.5054438 1.5480592 1.5480592 1.7275813 1.7275813 1.7785958 1.7785958 1.9355336 1.9355336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 748.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.37500 115 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673984 -3.5673984 -3.5672191 -3.5672191 -3.5584097 -3.5584097 -3.1218272 -3.1218272 -3.1214070 -3.1214070 -3.1210326 -3.1210326 -3.1209440 -3.1209440 -3.1202479 -3.1202479 -0.5894335 -0.5894335 -0.0207214 -0.0207214 0.1210795 0.1210795 0.1247484 0.1247484 0.2390769 0.2390769 0.2564628 0.2564628 0.2690019 0.2690019 0.4431894 0.4431894 0.4670819 0.4670819 0.7262535 0.7262535 0.9141338 0.9141338 0.9769003 0.9769003 1.1080375 1.1080375 1.3278866 1.3278866 1.4021128 1.4021128 1.5005191 1.5005191 1.5387161 1.5387161 1.6704386 1.6704386 1.7445867 1.7445867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 723.428 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.43750 116 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673985 -3.5673985 -3.5672191 -3.5672191 -3.5584097 -3.5584097 -3.1218278 -3.1218278 -3.1214083 -3.1214083 -3.1210337 -3.1210337 -3.1209407 -3.1209407 -3.1202504 -3.1202504 -0.5892500 -0.5892500 -0.0243293 -0.0243293 0.1210204 0.1210204 0.1281058 0.1281058 0.2389810 0.2389810 0.2564332 0.2564332 0.2683501 0.2683501 0.4509547 0.4509547 0.4679364 0.4679364 0.7137489 0.7137489 0.9218540 0.9218540 0.9703032 0.9703032 1.1006677 1.1006677 1.3410253 1.3410253 1.4412650 1.4412650 1.4866803 1.4866803 1.5399904 1.5399904 1.6231550 1.6231550 1.7205150 1.7205150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 748.374 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.50000 117 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5673985 -3.5673985 -3.5672184 -3.5672184 -3.5584100 -3.5584100 -3.1218285 -3.1218285 -3.1214074 -3.1214074 -3.1210334 -3.1210334 -3.1209354 -3.1209354 -3.1202600 -3.1202600 -0.5891854 -0.5891854 -0.0255554 -0.0255554 0.1210018 0.1210018 0.1292410 0.1292410 0.2389516 0.2389516 0.2564221 0.2564221 0.2681189 0.2681189 0.4538132 0.4538132 0.4682365 0.4682365 0.7093064 0.7093064 0.9248764 0.9248764 0.9680698 0.9680698 1.0971282 1.0971282 1.3480134 1.3480134 1.4600786 1.4600786 1.4793675 1.4793675 1.5417211 1.5417211 1.6016415 1.6016415 1.7117572 1.7117572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 553 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 553 128 allocate hpanel 0.5 MB dimensions 553 128 allocate spanelus 0.5 MB dimensions 553 128 allocate slen 0.5 MB dimensions 553 128 allocate x2 0.5 MB dimensions 553 128 allocate legendre 7.0 MB dimensions 553 13 128 allocate al,bl (row) 0.2 MB dimensions 553 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 553 2 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) 54 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) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5637.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2113.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 593.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.133 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.00000 118 MATRIX SIZE 553 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5715358 -3.5713583 -3.5632066 -3.5630347 -3.5593512 -3.5575034 -3.1219011 -3.1218359 -3.1213801 -3.1213476 -3.1209847 -3.1209808 -3.1209396 -3.1209361 -3.1202704 -3.1202307 -0.6592648 -0.5691467 -0.0368974 0.0792790 0.0915312 0.0955941 0.1519535 0.1545281 0.1584953 0.2835643 0.2864639 0.3269218 0.3358343 0.3404027 0.3794225 0.4325628 0.5145259 0.5233628 0.6056827 0.7393613 0.8051314 0.8893764 0.8972464 0.9216885 1.2804226 1.2978357 1.3521941 1.3532613 1.3708256 1.3849602 1.3884137 1.4351689 1.4732598 1.5017553 1.5873712 1.5881277 1.7027570 1.7335773 1.8652030 1.9698105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1858.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 531.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.06250 119 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715354 -3.5713576 -3.5632055 -3.5630325 -3.5593517 -3.5575033 -3.1218972 -3.1218342 -3.1213565 -3.1213097 -3.1210070 -3.1209946 -3.1209362 -3.1209295 -3.1202708 -3.1202401 -0.6586025 -0.5701078 -0.0357897 0.0780711 0.0912045 0.0949436 0.1519544 0.1554696 0.1593684 0.2836995 0.2870099 0.3269201 0.3362356 0.3407026 0.3795088 0.4288386 0.5148691 0.5215134 0.6100093 0.7401461 0.8053682 0.8917152 0.8997276 0.9203069 1.2604129 1.2926869 1.3331936 1.3565399 1.3681032 1.3763345 1.4126227 1.4488781 1.4731804 1.4990188 1.5956631 1.6020597 1.7082698 1.7416046 1.8567352 1.9702594 1.9925693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1868.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 546.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 434.203 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.12500 120 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715360 -3.5713578 -3.5632055 -3.5630326 -3.5593524 -3.5574995 -3.1219044 -3.1218301 -3.1213558 -3.1213136 -3.1210077 -3.1210031 -3.1209340 -3.1209316 -3.1202544 -3.1202313 -0.6566387 -0.5729199 -0.0325256 0.0745942 0.0902393 0.0931874 0.1519255 0.1580474 0.1617603 0.2841067 0.2885474 0.3269130 0.3374505 0.3415873 0.3797450 0.4197009 0.5141289 0.5162748 0.6228764 0.7424269 0.8060697 0.8968762 0.9068283 0.9181094 1.2155018 1.2750239 1.3186235 1.3503677 1.3543947 1.3721748 1.4375318 1.4768769 1.4781481 1.5013051 1.6179969 1.6378192 1.7260680 1.7572809 1.8422842 1.9389981 1.9623536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.18750 121 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715357 -3.5713574 -3.5632051 -3.5630315 -3.5593516 -3.5574987 -3.1219000 -3.1217953 -3.1213526 -3.1213138 -3.1209935 -3.1209785 -3.1209335 -3.1209214 -3.1202471 -3.1202071 -0.6534457 -0.5773720 -0.0272754 0.0692103 0.0887512 0.0907857 0.1519101 0.1616914 0.1651376 0.2846871 0.2907855 0.3269213 0.3394741 0.3429890 0.3801612 0.4087282 0.5084925 0.5103467 0.6430435 0.7460221 0.8072024 0.8969870 0.9175725 0.9231228 1.1655964 1.2476109 1.3066590 1.3191575 1.3412084 1.3926913 1.4532403 1.4770262 1.4917653 1.5364129 1.6515390 1.6837206 1.7542511 1.7626399 1.8459715 1.8823849 1.9315552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 430.686 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.25000 122 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715356 -3.5713574 -3.5632050 -3.5630308 -3.5593508 -3.5574991 -3.1219000 -3.1217941 -3.1213458 -3.1213124 -3.1209792 -3.1209708 -3.1209306 -3.1209157 -3.1202427 -3.1202129 -0.6491602 -0.5831283 -0.0203206 0.0622661 0.0869708 0.0882190 0.1519126 0.1657293 0.1688733 0.2853671 0.2932659 0.3269090 0.3422210 0.3447699 0.3807659 0.3984228 0.4993274 0.5038869 0.6679152 0.7505374 0.8087202 0.8900536 0.9304525 0.9373250 1.1179538 1.2192485 1.2841330 1.2855295 1.3375344 1.4190205 1.4571858 1.4827730 1.5135045 1.5696921 1.6871010 1.7320442 1.7444350 1.8047507 1.8309756 1.8588539 1.9137152 1.9780505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.31250 123 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715354 -3.5713564 -3.5632044 -3.5630312 -3.5593492 -3.5574987 -3.1218952 -3.1217824 -3.1213379 -3.1213121 -3.1209540 -3.1209479 -3.1209275 -3.1209237 -3.1202228 -3.1202103 -0.6440192 -0.5897242 -0.0120447 0.0541106 0.0852020 0.0858874 0.1519154 0.1695483 0.1724001 0.2860571 0.2955437 0.3269019 0.3454460 0.3466837 0.3815482 0.3900774 0.4900967 0.4962927 0.6945107 0.7552486 0.8105233 0.8815025 0.9435518 0.9548355 1.0756187 1.1953033 1.2535974 1.2557211 1.3389083 1.4482596 1.4542681 1.4982434 1.5422553 1.5915666 1.6956766 1.7509206 1.7628785 1.8106635 1.8168569 1.8916383 1.9152027 1.9395238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 497.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.255 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.37500 124 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715347 -3.5713562 -3.5632038 -3.5630314 -3.5593492 -3.5574974 -3.1218957 -3.1217802 -3.1213317 -3.1213116 -3.1209374 -3.1209349 -3.1209222 -3.1209154 -3.1202293 -3.1201983 -0.6384701 -0.5964947 -0.0030164 0.0452269 0.0837335 0.0840540 0.1519270 0.1726486 0.1752538 0.2866565 0.2972456 0.3268933 0.3484366 0.3486137 0.3823930 0.3841839 0.4821224 0.4892484 0.7197502 0.7588601 0.8123804 0.8738461 0.9547904 0.9719382 1.0410307 1.1797359 1.2264073 1.2274573 1.3410331 1.4519693 1.4774176 1.5170567 1.5758615 1.5977390 1.6899687 1.7162482 1.7787510 1.8109324 1.8559627 1.8664030 1.9647064 1.9719777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 516.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.43750 125 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715337 -3.5713556 -3.5632039 -3.5630315 -3.5593502 -3.5574962 -3.1218990 -3.1217767 -3.1213239 -3.1213054 -3.1209368 -3.1209326 -3.1209211 -3.1209185 -3.1202493 -3.1201820 -0.6335007 -0.6022741 0.0056161 0.0367021 0.0827668 0.0828935 0.1519323 0.1746622 0.1770989 0.2870637 0.2982539 0.3268862 0.3496746 0.3509809 0.3807786 0.3831061 0.4766746 0.4842586 0.7403560 0.7593238 0.8138690 0.8685306 0.9625143 0.9849534 1.0172335 1.1751619 1.2032628 1.2074273 1.3425375 1.4509171 1.5016577 1.5376448 1.5868804 1.6089421 1.6822136 1.6983810 1.7465500 1.8107084 1.8655026 1.9240027 1.9694742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.50000 126 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5715334 -3.5713565 -3.5632030 -3.5630312 -3.5593520 -3.5574960 -3.1218891 -3.1217709 -3.1213178 -3.1212989 -3.1209336 -3.1209238 -3.1209165 -3.1209158 -3.1202571 -3.1201770 -0.6312565 -0.6048012 0.0101154 0.0322409 0.0824323 0.0824930 0.1519374 0.1753590 0.1777386 0.2872015 0.2985795 0.3268913 0.3501153 0.3518578 0.3796770 0.3833816 0.4747217 0.4824516 0.7524481 0.7550928 0.8144547 0.8666141 0.9654343 0.9899361 1.0083731 1.1785161 1.1899398 1.2004709 1.3430616 1.4506477 1.5119588 1.5523910 1.5739133 1.6265404 1.6660182 1.7185904 1.7192549 1.7911162 1.9141744 1.9296242 1.9666961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2079.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.00000 127 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715189 -3.5711659 -3.5633993 -3.5630547 -3.5593262 -3.5575265 -3.1219043 -3.1218038 -3.1213544 -3.1213229 -3.1209824 -3.1209681 -3.1209481 -3.1209344 -3.1202657 -3.1202169 -0.6571644 -0.5689718 -0.0335050 0.0811366 0.0874006 0.0963810 0.1474675 0.1542867 0.1574749 0.2831885 0.2862654 0.3248360 0.3254103 0.3361926 0.3819858 0.4371521 0.4990024 0.5205943 0.6239844 0.7441069 0.8156939 0.8875989 0.9036944 0.9311245 1.2554601 1.2751848 1.3306467 1.3369428 1.3601946 1.3923380 1.3997130 1.4592011 1.4643321 1.5376020 1.5885476 1.5943290 1.7362395 1.7644379 1.8383766 1.9754726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 553 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 553 128 allocate hpanel 0.5 MB dimensions 553 128 allocate spanelus 0.5 MB dimensions 553 128 allocate slen 0.5 MB dimensions 553 128 allocate x2 0.5 MB dimensions 553 128 allocate legendre 7.0 MB dimensions 553 13 128 allocate al,bl (row) 0.2 MB dimensions 553 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 553 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5637.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1879.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 549.959 Mflops Seclr4(Backtransform (CPU)) : 0.010 435.778 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.06250 128 MATRIX SIZE 553 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715189 -3.5711659 -3.5633996 -3.5630550 -3.5593267 -3.5575264 -3.1219041 -3.1218147 -3.1213548 -3.1213224 -3.1209976 -3.1209883 -3.1209482 -3.1209343 -3.1202683 -3.1202318 -0.6565118 -0.5699061 -0.0324845 0.0791501 0.0878612 0.0957104 0.1484850 0.1542173 0.1583566 0.2833024 0.2868015 0.3248200 0.3258273 0.3364222 0.3821426 0.4329062 0.5007756 0.5189391 0.6271981 0.7450241 0.8160730 0.8895077 0.9056871 0.9303587 1.2515363 1.2568124 1.3162350 1.3380596 1.3634233 1.3737203 1.4288399 1.4629630 1.4755160 1.5326570 1.5943465 1.6050515 1.7405534 1.7715772 1.8306416 1.9716132 1.9964006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2091.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 531.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.12500 129 MATRIX SIZE 551 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715179 -3.5711648 -3.5633994 -3.5630549 -3.5593271 -3.5575225 -3.1218990 -3.1218134 -3.1213540 -3.1213172 -3.1210066 -3.1209848 -3.1209384 -3.1209329 -3.1202499 -3.1202287 -0.6545765 -0.5726394 -0.0294708 0.0744620 0.0881696 0.0939181 0.1512646 0.1541274 0.1606925 0.2836714 0.2882845 0.3248058 0.3271113 0.3371000 0.3826244 0.4230245 0.5027882 0.5145483 0.6372172 0.7476901 0.8171670 0.8937821 0.9114523 0.9293824 1.2122529 1.2417383 1.2980860 1.3303171 1.3547396 1.3731295 1.4473042 1.4841391 1.5008757 1.5294579 1.6056373 1.6385591 1.7535798 1.7744306 1.8293877 1.9326660 1.9769330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.18750 130 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715176 -3.5711644 -3.5633995 -3.5630538 -3.5593268 -3.5575217 -3.1218967 -3.1217951 -3.1213495 -3.1213152 -3.1209865 -3.1209786 -3.1209386 -3.1209245 -3.1202462 -3.1202039 -0.6514305 -0.5769712 -0.0246079 0.0681433 0.0877204 0.0914875 0.1540849 0.1551541 0.1639253 0.2842055 0.2903579 0.3248009 0.3292886 0.3381758 0.3834352 0.4117650 0.5002053 0.5091630 0.6541202 0.7518382 0.8188676 0.8958479 0.9201936 0.9324793 1.1635285 1.2204361 1.2850857 1.3166556 1.3328663 1.3872581 1.4626995 1.4886579 1.5202757 1.5598690 1.6297787 1.6811120 1.7479939 1.7838365 1.8527565 1.8831756 1.9529871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.25000 131 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715173 -3.5711630 -3.5633993 -3.5630537 -3.5593267 -3.5575216 -3.1218932 -3.1217908 -3.1213383 -3.1213097 -3.1209769 -3.1209589 -3.1209329 -3.1209286 -3.1202449 -3.1202118 -0.6472090 -0.5825791 -0.0181336 0.0606128 0.0866974 0.0889185 0.1540740 0.1594228 0.1674730 0.2848446 0.2925203 0.3247861 0.3323186 0.3395396 0.3845839 0.4016107 0.4928384 0.5034681 0.6764376 0.7570188 0.8210643 0.8925041 0.9295220 0.9433861 1.1160526 1.1976039 1.2631643 1.3023110 1.3184120 1.4048344 1.4734371 1.4879921 1.5415338 1.5976898 1.6595353 1.7176297 1.7366745 1.8168059 1.8295909 1.8877129 1.9340028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.387 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.31250 132 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715171 -3.5711627 -3.5633990 -3.5630545 -3.5593248 -3.5575211 -3.1218939 -3.1217758 -3.1213387 -3.1213152 -3.1209691 -3.1209413 -3.1209301 -3.1209255 -3.1202209 -3.1202010 -0.6421457 -0.5890148 -0.0103726 0.0521621 0.0854456 0.0865923 0.1540712 0.1634311 0.1708049 0.2855063 0.2943569 0.3247744 0.3358409 0.3410724 0.3859794 0.3937034 0.4840075 0.4968841 0.7015081 0.7624582 0.8235978 0.8860978 0.9373760 0.9592941 1.0732191 1.1799535 1.2365410 1.2732694 1.3238041 1.4252295 1.4664804 1.5038630 1.5700951 1.6146165 1.6819648 1.7304660 1.7547092 1.8058260 1.8404579 1.9079535 1.9384488 1.9628466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 1117.334 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.08333 0.37500 133 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715165 -3.5711630 -3.5633988 -3.5630543 -3.5593254 -3.5575212 -3.1218926 -3.1217703 -3.1213385 -3.1213178 -3.1209611 -3.1209512 -3.1209382 -3.1209231 -3.1202361 -3.1202034 -0.6366805 -0.5956332 -0.0018023 0.0431716 0.0842965 0.0847709 0.1540779 0.1666695 0.1734859 0.2860810 0.2956060 0.3247656 0.3390516 0.3426666 0.3872903 0.3885718 0.4759964 0.4904344 0.7260940 0.7668374 0.8261482 0.8794963 0.9428018 0.9755971 1.0376816 1.1713107 1.2125908 1.2434022 1.3317619 1.4474470 1.4583897 1.5197758 1.5944351 1.6145420 1.6991280 1.7258710 1.7700468 1.8145727 1.8527697 1.8825123 1.9681529 1.9830118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.43750 134 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715152 -3.5711632 -3.5633987 -3.5630547 -3.5593257 -3.5575201 -3.1218997 -3.1217641 -3.1213289 -3.1213169 -3.1209529 -3.1209452 -3.1209269 -3.1209182 -3.1202457 -3.1201914 -0.6317831 -0.6012958 0.0066072 0.0345424 0.0834864 0.0836396 0.1540856 0.1687625 0.1752180 0.2864800 0.2962908 0.3247540 0.3410367 0.3441329 0.3854313 0.3887739 0.4703954 0.4856958 0.7463623 0.7682069 0.8281352 0.8746229 0.9457353 0.9882241 1.0129085 1.1721415 1.1967476 1.2168250 1.3380835 1.4527872 1.4689491 1.5265788 1.5885740 1.6421184 1.6857385 1.7329845 1.7818539 1.8223348 1.8355557 1.9087843 1.9394933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.290 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.50000 135 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715148 -3.5711622 -3.5633986 -3.5630546 -3.5593273 -3.5575192 -3.1218939 -3.1217484 -3.1213267 -3.1213177 -3.1209420 -3.1209411 -3.1209253 -3.1209240 -3.1202552 -3.1201825 -0.6295685 -0.6037778 0.0112280 0.0298529 0.0831650 0.0832939 0.1540880 0.1694862 0.1758161 0.2866239 0.2964983 0.3247548 0.3416358 0.3447729 0.3845908 0.3892256 0.4683810 0.4839455 0.7562442 0.7665151 0.8288942 0.8728212 0.9467119 0.9931771 1.0036038 1.1751241 1.1961221 1.1998301 1.3404809 1.4508124 1.4802094 1.5243019 1.5870731 1.6596358 1.6720896 1.7540568 1.7596736 1.8128546 1.8631037 1.8963998 1.9606232 1.9825739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 538.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.496 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.00000 136 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714287 -3.5709062 -3.5636612 -3.5631497 -3.5592859 -3.5575643 -3.1218894 -3.1217819 -3.1213260 -3.1213233 -3.1209918 -3.1209811 -3.1209552 -3.1209333 -3.1202648 -3.1202152 -0.6537271 -0.5687612 -0.0279094 0.0813213 0.0840941 0.0972043 0.1360830 0.1559019 0.1581013 0.2816265 0.2858575 0.3135118 0.3213585 0.3304780 0.3857972 0.4399376 0.4799608 0.5182484 0.6458191 0.7498609 0.8317246 0.8903007 0.9132778 0.9445563 1.2193636 1.2587903 1.2998727 1.3038812 1.3619758 1.3965205 1.4103496 1.4646965 1.4697198 1.5847952 1.6045588 1.6096126 1.7816656 1.8029492 1.8064426 1.9839509 1.9974427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 522.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.06250 137 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714286 -3.5709062 -3.5636608 -3.5631497 -3.5592855 -3.5575642 -3.1218887 -3.1217817 -3.1213253 -3.1213221 -3.1209938 -3.1209694 -3.1209527 -3.1209328 -3.1202650 -3.1202161 -0.6530907 -0.5696500 -0.0270448 0.0778447 0.0860241 0.0965386 0.1372636 0.1564158 0.1583383 0.2817100 0.2863607 0.3139393 0.3213577 0.3306466 0.3860492 0.4347036 0.4835794 0.5167731 0.6479016 0.7510051 0.8324738 0.8916249 0.9146453 0.9444723 1.2167899 1.2409152 1.2936823 1.3051903 1.3613408 1.3699603 1.4509347 1.4615592 1.4859165 1.5756340 1.6045572 1.6213004 1.7793148 1.7987776 1.8150226 1.9729503 1.9960812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.12500 138 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714281 -3.5709057 -3.5636614 -3.5631496 -3.5592866 -3.5575605 -3.1218902 -3.1217844 -3.1213234 -3.1213209 -3.1209965 -3.1209805 -3.1209509 -3.1209295 -3.1202423 -3.1202270 -0.6512041 -0.5722532 -0.0244850 0.0719652 0.0875000 0.0947784 0.1404445 0.1571654 0.1596490 0.2820026 0.2876815 0.3152545 0.3213558 0.3311409 0.3868140 0.4238812 0.4889767 0.5128428 0.6547940 0.7542765 0.8345439 0.8945558 0.9188035 0.9447920 1.1964370 1.2155668 1.2750633 1.3011275 1.3499294 1.3681797 1.4669664 1.4930686 1.5164890 1.5676656 1.6049500 1.6474217 1.7553900 1.8034823 1.8439216 1.9344333 1.9929833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.18750 139 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714280 -3.5709047 -3.5636609 -3.5631493 -3.5592867 -3.5575593 -3.1218882 -3.1217667 -3.1213211 -3.1213148 -3.1209889 -3.1209573 -3.1209456 -3.1209315 -3.1202411 -3.1202002 -0.6481382 -0.5763851 -0.0203226 0.0648960 0.0878653 0.0924248 0.1448164 0.1574313 0.1623078 0.2824673 0.2893905 0.3175368 0.3213727 0.3319204 0.3880827 0.4127285 0.4898928 0.5078250 0.6675507 0.7592557 0.8375490 0.8963419 0.9255955 0.9471237 1.1536847 1.1975695 1.2580475 1.2931710 1.3377181 1.3726418 1.4824521 1.5040088 1.5568590 1.5770857 1.6199988 1.6794154 1.7243974 1.8229775 1.8650545 1.9040188 1.9738472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.25000 140 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714276 -3.5709047 -3.5636612 -3.5631494 -3.5592868 -3.5575595 -3.1218893 -3.1217757 -3.1213222 -3.1213173 -3.1209843 -3.1209697 -3.1209448 -3.1209297 -3.1202426 -3.1202066 -0.6440258 -0.5817455 -0.0147190 0.0569462 0.0874658 0.0899509 0.1495346 0.1575328 0.1654356 0.2830644 0.2909730 0.3205363 0.3215439 0.3329160 0.3898135 0.4034583 0.4850355 0.5026279 0.6860272 0.7653620 0.8411358 0.8948573 0.9326766 0.9537521 1.1086143 1.1793698 1.2367470 1.2963348 1.3188190 1.3793948 1.4921801 1.5071842 1.5802761 1.6144816 1.6366856 1.7004902 1.7270292 1.8268430 1.8567592 1.9223018 1.9546590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.31250 141 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714266 -3.5709043 -3.5636613 -3.5631488 -3.5592841 -3.5575589 -3.1218959 -3.1217734 -3.1213207 -3.1213173 -3.1209675 -3.1209520 -3.1209401 -3.1209258 -3.1202147 -3.1201956 -0.6390953 -0.5879133 -0.0078920 0.0483526 0.0866995 0.0877260 0.1539050 0.1575949 0.1684205 0.2837263 0.2921314 0.3212264 0.3244352 0.3340485 0.3918106 0.3970293 0.4771741 0.4968488 0.7083745 0.7717505 0.8450033 0.8905014 0.9363615 0.9654417 1.0666941 1.1665241 1.2139578 1.2921747 1.3080060 1.3915613 1.4819736 1.5189186 1.6037309 1.6251013 1.6654856 1.7207088 1.7671636 1.7896761 1.8733017 1.9300227 1.9606513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.37500 142 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714258 -3.5709042 -3.5636612 -3.5631493 -3.5592851 -3.5575590 -3.1218948 -3.1217686 -3.1213206 -3.1213136 -3.1209772 -3.1209457 -3.1209344 -3.1209260 -3.1202267 -3.1201962 -0.6337738 -0.5942757 -0.0001667 0.0394039 0.0858782 0.0859998 0.1573966 0.1576348 0.1708314 0.2843313 0.2927747 0.3212434 0.3275578 0.3351774 0.3925151 0.3948299 0.4692449 0.4909798 0.7315024 0.7770505 0.8486836 0.8849798 0.9365449 0.9788401 1.0313439 1.1604476 1.1966703 1.2625302 1.3223971 1.4087525 1.4684033 1.5173511 1.6070610 1.6477472 1.7068720 1.7445967 1.7593345 1.8200466 1.8513783 1.9190774 1.9500193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.43750 143 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714258 -3.5709042 -3.5636610 -3.5631488 -3.5592854 -3.5575589 -3.1218933 -3.1217570 -3.1213207 -3.1213115 -3.1209649 -3.1209507 -3.1209467 -3.1209314 -3.1202405 -3.1201951 -0.6290007 -0.5997404 0.0077988 0.0307167 0.0848757 0.0853147 0.1576567 0.1596488 0.1723875 0.2847691 0.2930536 0.3212456 0.3295623 0.3360813 0.3914577 0.3961919 0.4633845 0.4864937 0.7510904 0.7793984 0.8513284 0.8803665 0.9353491 0.9896296 1.0064877 1.1564546 1.1933780 1.2346072 1.3346942 1.4284527 1.4572370 1.5001120 1.6137492 1.6803435 1.7054841 1.7734908 1.7814321 1.8176268 1.8732405 1.8770241 1.9068031 1.9932111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 520.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.50000 144 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714256 -3.5709033 -3.5636603 -3.5631482 -3.5592848 -3.5575573 -3.1218850 -3.1217493 -3.1213114 -3.1213089 -3.1209409 -3.1209342 -3.1209333 -3.1209288 -3.1202351 -3.1201732 -0.6268380 -0.6021448 0.0127386 0.0255426 0.0845095 0.0851011 0.1576698 0.1604267 0.1729257 0.2849355 0.2931306 0.3212497 0.3302322 0.3364361 0.3912130 0.3968305 0.4612137 0.4848064 0.7599842 0.7789808 0.8522240 0.8785927 0.9347686 0.9944623 0.9966171 1.1538816 1.2006801 1.2175119 1.3397267 1.4402953 1.4530225 1.4873168 1.6194497 1.6954385 1.6974655 1.7866892 1.8107500 1.8131134 1.8486309 1.8617440 1.9380224 1.9406717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 634.818 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.00000 145 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712683 -3.5705859 -3.5639853 -3.5633168 -3.5592291 -3.5576164 -3.1218757 -3.1217704 -3.1213271 -3.1213158 -3.1209846 -3.1209626 -3.1209596 -3.1209307 -3.1202591 -3.1202086 -0.6490478 -0.5686316 -0.0201958 0.0735361 0.0878425 0.0982724 0.1213743 0.1537474 0.1633223 0.2776454 0.2851684 0.3042546 0.3165603 0.3234818 0.3905133 0.4389824 0.4613673 0.5151806 0.6688762 0.7558029 0.8460410 0.9044697 0.9269711 0.9583824 1.1860117 1.2354640 1.2649319 1.2859233 1.3457596 1.3990318 1.4150977 1.4600433 1.4949814 1.6305963 1.6341798 1.6430273 1.7697968 1.8310560 1.8467150 1.9513849 1.9949052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.06250 146 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712682 -3.5705853 -3.5639856 -3.5633165 -3.5592294 -3.5576138 -3.1218747 -3.1217704 -3.1213264 -3.1213122 -3.1209853 -3.1209638 -3.1209542 -3.1209293 -3.1202455 -3.1202074 -0.6484350 -0.5694579 -0.0195836 0.0713228 0.0884578 0.0976015 0.1228576 0.1543768 0.1633575 0.2777124 0.2855647 0.3046837 0.3165570 0.3236045 0.3908589 0.4321756 0.4674663 0.5138675 0.6696285 0.7572806 0.8474270 0.9051543 0.9273152 0.9592470 1.1823054 1.2207418 1.2674395 1.2829645 1.3473635 1.3640062 1.4565430 1.4696788 1.5030420 1.6118527 1.6346796 1.6554632 1.7596759 1.8357981 1.8533912 1.9576659 1.9897893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.12500 147 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712681 -3.5705851 -3.5639857 -3.5633165 -3.5592299 -3.5576127 -3.1218727 -3.1217657 -3.1213252 -3.1213199 -3.1209929 -3.1209685 -3.1209550 -3.1209297 -3.1202374 -3.1202020 -0.6466188 -0.5718806 -0.0177495 0.0659375 0.0893712 0.0958824 0.1267444 0.1560837 0.1634743 0.2779279 0.2865576 0.3059897 0.3165515 0.3239556 0.3918812 0.4208659 0.4760563 0.5103212 0.6728361 0.7613707 0.8511485 0.9064046 0.9289627 0.9616180 1.1642666 1.2020184 1.2542927 1.2768299 1.3386980 1.3559262 1.4795766 1.5038079 1.5326432 1.5929420 1.6319912 1.6723650 1.7305517 1.8519160 1.8741389 1.9405027 1.9980556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.18750 148 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712670 -3.5705842 -3.5639860 -3.5633167 -3.5592312 -3.5576113 -3.1218763 -3.1217528 -3.1213210 -3.1213138 -3.1209855 -3.1209683 -3.1209559 -3.1209267 -3.1202379 -3.1201981 -0.6436688 -0.5757342 -0.0147039 0.0589269 0.0897833 0.0936639 0.1319129 0.1583932 0.1637493 0.2783471 0.2876897 0.3082170 0.3165408 0.3245143 0.3935570 0.4107655 0.4801568 0.5056911 0.6804888 0.7673147 0.8561748 0.9062871 0.9330046 0.9650654 1.1313147 1.1857179 1.2334684 1.2728000 1.3287939 1.3613837 1.4971910 1.5200988 1.5759111 1.5916653 1.6382765 1.6905432 1.7008987 1.8703610 1.8859192 1.9292158 1.9930530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.25000 149 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712675 -3.5705846 -3.5639859 -3.5633163 -3.5592307 -3.5576116 -3.1218779 -3.1217523 -3.1213257 -3.1213150 -3.1209800 -3.1209664 -3.1209533 -3.1209317 -3.1202319 -3.1202034 -0.6397145 -0.5807483 -0.0104776 0.0510283 0.0896863 0.0913717 0.1373470 0.1605770 0.1644218 0.2789671 0.2885398 0.3111323 0.3165295 0.3252391 0.3957429 0.4035126 0.4779168 0.5010391 0.6938201 0.7742609 0.8614456 0.9035292 0.9385907 0.9695802 1.0934238 1.1685149 1.2123540 1.2796985 1.3224595 1.3589206 1.5039796 1.5270792 1.5949160 1.6261681 1.6389085 1.7024750 1.7171979 1.8499121 1.8988476 1.9547145 1.9731909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.31250 150 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712668 -3.5705847 -3.5639859 -3.5633158 -3.5592291 -3.5576118 -3.1218766 -3.1217574 -3.1213241 -3.1213130 -3.1209804 -3.1209583 -3.1209337 -3.1209318 -3.1202225 -3.1201951 -0.6349768 -0.5865389 -0.0051342 0.0426336 0.0893082 0.0893224 0.1422898 0.1618593 0.1658202 0.2797405 0.2889416 0.3141379 0.3165272 0.3260566 0.3975638 0.4003974 0.4712575 0.4961323 0.7121798 0.7811643 0.8662187 0.8982203 0.9426508 0.9760131 1.0563180 1.1547090 1.1952561 1.2930470 1.3091887 1.3604710 1.4944953 1.5217274 1.6201161 1.6353534 1.6642077 1.7401331 1.7491962 1.8154752 1.9113639 1.9528945 1.9676748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.37500 151 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712667 -3.5705844 -3.5639857 -3.5633156 -3.5592291 -3.5576118 -3.1218604 -3.1217453 -3.1213242 -3.1213126 -3.1209805 -3.1209604 -3.1209340 -3.1209277 -3.1202198 -3.1201902 -0.6298645 -0.5925387 0.0012038 0.0340211 0.0877166 0.0888750 0.1461936 0.1623586 0.1674707 0.2805521 0.2889336 0.3162766 0.3168035 0.3268344 0.3976863 0.4021482 0.4633776 0.4909904 0.7331444 0.7863016 0.8700173 0.8912092 0.9438664 0.9841823 1.0242413 1.1431197 1.1892394 1.2781499 1.3183539 1.3722861 1.4775089 1.4981005 1.6370621 1.6659342 1.7017854 1.7669114 1.7872244 1.7999954 1.8878394 1.9158221 1.9634616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 749.829 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.16667 0.43750 152 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712658 -3.5705842 -3.5639852 -3.5633167 -3.5592299 -3.5576114 -3.1218585 -3.1217468 -3.1213241 -3.1213169 -3.1209781 -3.1209575 -3.1209481 -3.1209379 -3.1202351 -3.1201917 -0.6252745 -0.5977196 0.0083006 0.0255224 0.0867021 0.0885499 0.1486801 0.1625461 0.1686643 0.2812076 0.2887413 0.3164263 0.3180972 0.3274015 0.3986096 0.4043347 0.4569833 0.4868871 0.7526224 0.7873567 0.8725582 0.8845589 0.9442517 0.9905316 1.0021809 1.1331092 1.1962964 1.2519712 1.3360288 1.3898738 1.4605094 1.4696629 1.6520882 1.7047618 1.7307064 1.7625578 1.8151575 1.8305909 1.8653352 1.8745336 1.9233755 1.9632812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.50000 153 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712656 -3.5705833 -3.5639859 -3.5633159 -3.5592297 -3.5576103 -3.1218510 -3.1217372 -3.1213284 -3.1213157 -3.1209700 -3.1209556 -3.1209397 -3.1209346 -3.1202336 -3.1201809 -0.6231893 -0.6000114 0.0141081 0.0192454 0.0863567 0.0884302 0.1495370 0.1625950 0.1690856 0.2814746 0.2886367 0.3164358 0.3185703 0.3276021 0.3992414 0.4052403 0.4544687 0.4853046 0.7623197 0.7855930 0.8735923 0.8815939 0.9447079 0.9892161 0.9976738 1.1289757 1.2051926 1.2367681 1.3439144 1.4018696 1.4492825 1.4571798 1.6595657 1.7206378 1.7381931 1.7753260 1.8162847 1.8284903 1.8650070 1.8889256 1.9018167 1.9181848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.00000 154 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710407 -3.5702086 -3.5643674 -3.5635512 -3.5591589 -3.5576811 -3.1218343 -3.1217817 -3.1213362 -3.1213201 -3.1209843 -3.1209670 -3.1209605 -3.1209253 -3.1202458 -3.1202126 -0.6432611 -0.5687389 -0.0105012 0.0645141 0.0913431 0.0997161 0.1053109 0.1510202 0.1698294 0.2712520 0.2841042 0.2984701 0.3105533 0.3155412 0.3959157 0.4343723 0.4445919 0.5111789 0.6925047 0.7623195 0.8536715 0.9282512 0.9497736 0.9678411 1.1563722 1.2076488 1.2336712 1.2811718 1.3178802 1.4082601 1.4141004 1.4416523 1.5415352 1.6541352 1.6823946 1.6952533 1.7379265 1.8588032 1.8843257 1.9356489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.06250 155 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710402 -3.5702087 -3.5643680 -3.5635518 -3.5591598 -3.5576793 -3.1218453 -3.1217787 -3.1213210 -3.1213160 -3.1209793 -3.1209712 -3.1209491 -3.1209289 -3.1202409 -3.1202113 -0.6426800 -0.5694865 -0.0102916 0.0626104 0.0915352 0.0988328 0.1074988 0.1515927 0.1698232 0.2712847 0.2843530 0.2988613 0.3105449 0.3156278 0.3963294 0.4256973 0.4535119 0.5100436 0.6916148 0.7642506 0.8555304 0.9287770 0.9474878 0.9709996 1.1510149 1.1975982 1.2378414 1.2774587 1.3214591 1.3650763 1.4398793 1.4761289 1.5455873 1.6323026 1.6831868 1.7021443 1.7332445 1.8594460 1.8969396 1.9430437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.12500 156 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710401 -3.5702087 -3.5643680 -3.5635523 -3.5591605 -3.5576783 -3.1218467 -3.1217738 -3.1213227 -3.1213190 -3.1209906 -3.1209711 -3.1209564 -3.1209322 -3.1202375 -3.1202030 -0.6409582 -0.5716805 -0.0096006 0.0576777 0.0919345 0.0971547 0.1124853 0.1531718 0.1698026 0.2714381 0.2849323 0.3000063 0.3105327 0.3158893 0.3975331 0.4150966 0.4643360 0.5069197 0.6904644 0.7692710 0.8603193 0.9299594 0.9437211 0.9774571 1.1323326 1.1867029 1.2327504 1.2670990 1.3297835 1.3366599 1.4621718 1.5297894 1.5569216 1.6037477 1.6757845 1.7117459 1.7142883 1.8826770 1.9124333 1.9477365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.18750 157 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710398 -3.5702084 -3.5643681 -3.5635519 -3.5591614 -3.5576779 -3.1218451 -3.1217603 -3.1213256 -3.1213202 -3.1209903 -3.1209776 -3.1209639 -3.1209287 -3.1202321 -3.1202155 -0.6381637 -0.5751797 -0.0082705 0.0510197 0.0923367 0.0952196 0.1186252 0.1554216 0.1697563 0.2718107 0.2854500 0.3018215 0.3105180 0.3163102 0.3993752 0.4071948 0.4711836 0.5027103 0.6922102 0.7759748 0.8659836 0.9300002 0.9424020 0.9841347 1.1047719 1.1749867 1.2170136 1.2610670 1.3152099 1.3487687 1.4851040 1.5458272 1.5766520 1.6111676 1.6700241 1.6902401 1.7247512 1.9108903 1.9175961 1.9486669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.25000 158 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710387 -3.5702079 -3.5643683 -3.5635516 -3.5591610 -3.5576776 -3.1218516 -3.1217477 -3.1213318 -3.1213259 -3.1209820 -3.1209680 -3.1209489 -3.1209265 -3.1202295 -3.1202035 -0.6344213 -0.5797505 -0.0061092 0.0434974 0.0926170 0.0933019 0.1248619 0.1579452 0.1696603 0.2724743 0.2855905 0.3039765 0.3104922 0.3168592 0.4005834 0.4041347 0.4718507 0.4985757 0.6993993 0.7831731 0.8700571 0.9271625 0.9452546 0.9895718 1.0750608 1.1572503 1.2001558 1.2693074 1.3107698 1.3498322 1.4985440 1.5376632 1.5805095 1.6541420 1.6592434 1.7050485 1.7420381 1.8843735 1.9439901 1.9659089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 949.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.20833 0.31250 159 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710393 -3.5702083 -3.5643679 -3.5635509 -3.5591594 -3.5576779 -3.1218494 -3.1217510 -3.1213373 -3.1213269 -3.1209904 -3.1209716 -3.1209417 -3.1209371 -3.1202185 -3.1201988 -0.6299425 -0.5850552 -0.0029616 0.0356060 0.0913746 0.0930060 0.1304326 0.1603810 0.1694951 0.2734244 0.2852636 0.3059568 0.3104766 0.3174456 0.4006352 0.4064818 0.4669270 0.4946125 0.7126849 0.7894476 0.8708289 0.9227320 0.9501571 0.9931807 1.0469017 1.1379081 1.1911849 1.2858101 1.3109057 1.3409928 1.4907703 1.5208426 1.5967686 1.6598408 1.6968553 1.7361423 1.7736171 1.8560237 1.9340683 1.9532247 1.9989790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.37500 160 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710391 -3.5702083 -3.5643678 -3.5635509 -3.5591594 -3.5576779 -3.1218493 -3.1217508 -3.1213362 -3.1213285 -3.1209920 -3.1209689 -3.1209359 -3.1209322 -3.1202220 -3.1201964 -0.6251131 -0.5905829 0.0012462 0.0277178 0.0899678 0.0931699 0.1347918 0.1624453 0.1692485 0.2745544 0.2845431 0.3073929 0.3104575 0.3179650 0.4030012 0.4097954 0.4593286 0.4904362 0.7306734 0.7922510 0.8687324 0.9179597 0.9552128 0.9940210 1.0248826 1.1204777 1.1936301 1.2856800 1.3203307 1.3429069 1.4636760 1.4975869 1.6294176 1.6778018 1.7370444 1.7633212 1.8065218 1.8406568 1.8844520 1.9288140 1.9792203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.43750 161 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5710392 -3.5702089 -3.5643674 -3.5635513 -3.5591594 -3.5576775 -3.1218514 -3.1217537 -3.1213401 -3.1213316 -3.1209872 -3.1209638 -3.1209432 -3.1209373 -3.1202257 -3.1201943 -0.6207727 -0.5953887 0.0064616 0.0201773 0.0890637 0.0932679 0.1375562 0.1638917 0.1689650 0.2755875 0.2837371 0.3081999 0.3104468 0.3183084 0.4064627 0.4127443 0.4521808 0.4869113 0.7502003 0.7883685 0.8666008 0.9138672 0.9595628 0.9889588 1.0154676 1.1077502 1.2051729 1.2642728 1.3425731 1.3566637 1.4327655 1.4742896 1.6687167 1.6962512 1.7672675 1.7871623 1.8065699 1.8425783 1.8627169 1.9081025 1.9323030 1.9786086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.107 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.50000 162 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710410 -3.5702092 -3.5643678 -3.5635515 -3.5591610 -3.5576781 -3.1218506 -3.1217534 -3.1213441 -3.1213334 -3.1209995 -3.1209838 -3.1209560 -3.1209443 -3.1202361 -3.1202048 -0.6187953 -0.5975294 0.0113388 0.0145002 0.0887509 0.0932986 0.1385019 0.1644324 0.1688189 0.2760311 0.2833500 0.3084451 0.3104446 0.3184205 0.4081285 0.4141055 0.4490372 0.4855030 0.7624821 0.7817025 0.8660519 0.9121004 0.9617306 0.9845324 1.0144277 1.1029496 1.2149417 1.2504211 1.3539137 1.3677392 1.4150856 1.4635549 1.6936304 1.7020343 1.7679608 1.7897212 1.8233174 1.8281433 1.8687146 1.8969531 1.9312741 1.9401765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.00000 163 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5707482 -3.5697821 -3.5648008 -3.5638504 -3.5590772 -3.5577578 -3.1218439 -3.1217926 -3.1213407 -3.1213192 -3.1209848 -3.1209757 -3.1209524 -3.1209219 -3.1202542 -3.1202415 -0.6365406 -0.5692680 0.0009670 0.0548778 0.0840310 0.0994207 0.1015993 0.1477690 0.1774818 0.2642678 0.2825839 0.2941591 0.3035351 0.3069904 0.4016992 0.4275295 0.4302108 0.5061611 0.7165400 0.7700966 0.8585330 0.9480792 0.9688865 0.9870324 1.1297289 1.1799100 1.2078614 1.2900830 1.2916987 1.3950443 1.4216349 1.4361531 1.5933345 1.6757165 1.6991464 1.7422672 1.7538404 1.8368151 1.9098716 1.9741642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.06250 164 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707487 -3.5697823 -3.5648011 -3.5638504 -3.5590767 -3.5577572 -3.1218563 -3.1217910 -3.1213414 -3.1213342 -3.1209835 -3.1209722 -3.1209506 -3.1209250 -3.1202462 -3.1202177 -0.6360001 -0.5699210 0.0004971 0.0531117 0.0852680 0.0996320 0.1021517 0.1482632 0.1774538 0.2642748 0.2826927 0.2944524 0.3035257 0.3070683 0.4020684 0.4176334 0.4413774 0.5052247 0.7136922 0.7725763 0.8607071 0.9478752 0.9659549 0.9910423 1.1229579 1.1750279 1.2122038 1.2827519 1.2990129 1.3698214 1.4121163 1.4879461 1.5911147 1.6441525 1.7204294 1.7311987 1.7598799 1.8412340 1.9218967 1.9770322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.12500 165 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707481 -3.5697822 -3.5648005 -3.5638505 -3.5590773 -3.5577561 -3.1218480 -3.1217734 -3.1213498 -3.1213454 -3.1209935 -3.1209779 -3.1209433 -3.1209300 -3.1202428 -3.1201979 -0.6343991 -0.5718412 -0.0006652 0.0485367 0.0881467 0.0989586 0.1050560 0.1496250 0.1773646 0.2643521 0.2828692 0.2952634 0.3035227 0.3072855 0.4027989 0.4095125 0.4532504 0.5026100 0.7077888 0.7783737 0.8658755 0.9476042 0.9608416 0.9990350 1.1046842 1.1690459 1.2135782 1.2720263 1.3126399 1.3318413 1.4343936 1.5503057 1.5730238 1.6218897 1.7067780 1.7259206 1.7672071 1.8697727 1.9424001 1.9842110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.18750 166 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707477 -3.5697826 -3.5648007 -3.5638508 -3.5590788 -3.5577565 -3.1218410 -3.1217617 -3.1213379 -3.1213333 -3.1209881 -3.1209793 -3.1209575 -3.1209290 -3.1202336 -3.1202214 -0.6318041 -0.5749157 -0.0019392 0.0423195 0.0913126 0.0975706 0.1098834 0.1515715 0.1772224 0.2646357 0.2828036 0.2964349 0.3035072 0.3076372 0.4014882 0.4076738 0.4623334 0.4989451 0.7034332 0.7852185 0.8706288 0.9481405 0.9562707 1.0070339 1.0824135 1.1577014 1.2117749 1.2621689 1.3063963 1.3331556 1.4601998 1.5450138 1.5928984 1.6284339 1.6990656 1.7079467 1.7762211 1.9137764 1.9449668 1.9927831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.25000 167 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707477 -3.5697824 -3.5648009 -3.5638508 -3.5590789 -3.5577562 -3.1218469 -3.1217641 -3.1213526 -3.1213388 -3.1210008 -3.1209846 -3.1209498 -3.1209355 -3.1202296 -3.1202195 -0.6283340 -0.5789514 -0.0026992 0.0353127 0.0938226 0.0962236 0.1155160 0.1537585 0.1770174 0.2652546 0.2822714 0.2976906 0.3034823 0.3080682 0.4005142 0.4101741 0.4661766 0.4952857 0.7041001 0.7916802 0.8715292 0.9499388 0.9530193 1.0119866 1.0625115 1.1390465 1.2061079 1.2673962 1.2980131 1.3410536 1.4766571 1.5308496 1.5778003 1.6759915 1.6836395 1.7266618 1.7892732 1.9210741 1.9450179 1.9907654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.31250 168 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707477 -3.5697831 -3.5648009 -3.5638508 -3.5590770 -3.5577563 -3.1218485 -3.1217676 -3.1213524 -3.1213446 -3.1210039 -3.1209834 -3.1209459 -3.1209336 -3.1202251 -3.1202018 -0.6241885 -0.5836629 -0.0024961 0.0281185 0.0938343 0.0968565 0.1209422 0.1558574 0.1767694 0.2662516 0.2812339 0.2987277 0.3034636 0.3084866 0.4029420 0.4137011 0.4638422 0.4922192 0.7114852 0.7957508 0.8681675 0.9480783 0.9553286 1.0098601 1.0502489 1.1183084 1.2027372 1.2850316 1.2984204 1.3348718 1.4713916 1.5224924 1.5753892 1.6679680 1.7296768 1.7608199 1.8112909 1.8924696 1.9159721 1.9830997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.37500 169 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707495 -3.5697837 -3.5648010 -3.5638503 -3.5590763 -3.5577567 -3.1218541 -3.1217775 -3.1213561 -3.1213484 -3.1210091 -3.1209768 -3.1209416 -3.1209382 -3.1202237 -3.1202056 -0.6197241 -0.5886077 -0.0011514 0.0212955 0.0927382 0.0982537 0.1253565 0.1575886 0.1765148 0.2675434 0.2798022 0.2994346 0.3034501 0.3088125 0.4082947 0.4174887 0.4572499 0.4892063 0.7252964 0.7936714 0.8645011 0.9436078 0.9600995 1.0004290 1.0480245 1.0993194 1.2081424 1.2893531 1.3091278 1.3350533 1.4428287 1.5074135 1.5964368 1.6841605 1.7612664 1.7865700 1.8421414 1.8607272 1.8867105 1.9496449 1.9816953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.43750 170 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707490 -3.5697836 -3.5648004 -3.5638506 -3.5590769 -3.5577563 -3.1218567 -3.1217743 -3.1213555 -3.1213485 -3.1210051 -3.1209844 -3.1209375 -3.1209247 -3.1202311 -3.1202079 -0.6157099 -0.5929428 0.0010681 0.0156068 0.0919687 0.0991425 0.1282129 0.1587355 0.1763200 0.2688199 0.2783831 0.2998228 0.3034421 0.3090186 0.4144054 0.4211051 0.4494790 0.4865120 0.7435463 0.7826400 0.8642588 0.9384232 0.9643318 0.9912435 1.0510900 1.0846514 1.2207572 1.2713669 1.3270943 1.3540389 1.4097582 1.4841715 1.6330265 1.7014876 1.7763085 1.7948093 1.8412616 1.8588709 1.8739121 1.9390720 1.9532044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.554 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.50000 171 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5707498 -3.5697836 -3.5647997 -3.5638510 -3.5590776 -3.5577566 -3.1218525 -3.1217712 -3.1213559 -3.1213492 -3.1210048 -3.1209945 -3.1209430 -3.1209425 -3.1202434 -3.1202117 -0.6138757 -0.5948897 0.0025482 0.0129377 0.0916976 0.0994407 0.1291981 0.1591370 0.1762451 0.2694188 0.2777251 0.2999430 0.3034411 0.3090861 0.4171100 0.4233691 0.4453058 0.4853777 0.7599120 0.7684093 0.8651190 0.9358199 0.9661837 0.9876399 1.0536197 1.0783255 1.2312093 1.2579253 1.3400842 1.3644488 1.3920520 1.4717112 1.6617667 1.6924773 1.7902423 1.7933346 1.8411936 1.8417784 1.8767365 1.9362713 1.9707588 1.9829968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 538.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.00000 172 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703978 -3.5693138 -3.5652780 -3.5642093 -3.5589845 -3.5578476 -3.1218603 -3.1217962 -3.1213651 -3.1213485 -3.1210067 -3.1210017 -3.1209604 -3.1209252 -3.1202761 -3.1202480 -0.6290989 -0.5704145 0.0138543 0.0453873 0.0675506 0.1027825 0.1039521 0.1440559 0.1861283 0.2580879 0.2805818 0.2893921 0.2958209 0.2982420 0.4064576 0.4183967 0.4214278 0.5000906 0.7408725 0.7795855 0.8635442 0.9608177 0.9650726 1.0268943 1.1045438 1.1549857 1.1905862 1.2693354 1.3177953 1.3643859 1.4380222 1.4418486 1.6270638 1.6888205 1.6986609 1.7874653 1.7943612 1.8303270 1.9147185 1.9718004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.06250 173 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703969 -3.5693134 -3.5652770 -3.5642093 -3.5589834 -3.5578460 -3.1218591 -3.1217797 -3.1213689 -3.1213311 -3.1209959 -3.1209778 -3.1209376 -3.1209281 -3.1202580 -3.1202145 -0.6286087 -0.5709598 0.0120550 0.0437935 0.0702112 0.1026284 0.1045720 0.1444644 0.1860917 0.2580816 0.2805576 0.2895368 0.2958195 0.2983296 0.4051451 0.4127227 0.4309573 0.4993856 0.7358310 0.7826377 0.8659562 0.9605688 0.9639252 1.0276035 1.0989165 1.1540816 1.1943044 1.2703025 1.3163996 1.3677461 1.3916022 1.5019139 1.6016911 1.6733533 1.7306066 1.7697931 1.8082922 1.8297462 1.9215223 1.9733373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.12500 174 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703967 -3.5693137 -3.5652767 -3.5642084 -3.5589834 -3.5578452 -3.1218496 -3.1217691 -3.1213601 -3.1213331 -3.1209933 -3.1209675 -3.1209472 -3.1209208 -3.1202391 -3.1201909 -0.6271585 -0.5725691 0.0077376 0.0396064 0.0767114 0.1017814 0.1066636 0.1455867 0.1859698 0.2581048 0.2803585 0.2899147 0.2958137 0.2985611 0.4011900 0.4120583 0.4427660 0.4973755 0.7252852 0.7886811 0.8708977 0.9592067 0.9621711 1.0290132 1.0866103 1.1501759 1.2013348 1.2754444 1.3131705 1.3367408 1.4037364 1.5565378 1.5694266 1.6577797 1.7360586 1.7616819 1.8260373 1.8424011 1.9414254 1.9758486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2287.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.18750 175 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703976 -3.5693149 -3.5652767 -3.5642081 -3.5589832 -3.5578465 -3.1218498 -3.1217729 -3.1213683 -3.1213451 -3.1210039 -3.1209739 -3.1209518 -3.1209339 -3.1202392 -3.1202035 -0.6248116 -0.5751560 0.0027876 0.0337928 0.0846163 0.1004958 0.1097111 0.1471868 0.1857722 0.2582996 0.2797550 0.2904183 0.2957922 0.2988887 0.3990599 0.4141089 0.4533567 0.4944204 0.7152870 0.7947444 0.8733394 0.9570809 0.9619595 1.0287096 1.0760088 1.1387121 1.2119654 1.2754637 1.3022112 1.3267779 1.4302614 1.5216410 1.6173790 1.6455843 1.7283359 1.7486770 1.8351457 1.8899631 1.9632535 1.9748065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.25000 176 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703983 -3.5693147 -3.5652767 -3.5642081 -3.5589849 -3.5578459 -3.1218423 -3.1217749 -3.1213669 -3.1213531 -3.1210140 -3.1209962 -3.1209531 -3.1209352 -3.1202338 -3.1202212 -0.6216805 -0.5785716 -0.0014955 0.0271932 0.0920648 0.0991997 0.1132221 0.1489818 0.1855162 0.2588138 0.2785974 0.2909425 0.2957746 0.2992376 0.4005581 0.4172846 0.4602069 0.4913273 0.7096556 0.7992155 0.8703164 0.9566183 0.9623202 1.0239280 1.0714588 1.1227351 1.2202719 1.2759477 1.2928703 1.3331070 1.4468894 1.5098573 1.5855414 1.6914017 1.7103730 1.7699915 1.8420100 1.9125149 1.9646638 1.9698289 1.9938920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.31250 177 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703982 -3.5693154 -3.5652765 -3.5642081 -3.5589830 -3.5578462 -3.1218439 -3.1217734 -3.1213641 -3.1213508 -3.1210187 -3.1209949 -3.1209472 -3.1209327 -3.1202255 -3.1202047 -0.6179498 -0.5825895 -0.0044751 0.0205711 0.0964368 0.0996524 0.1168226 0.1507039 0.1852425 0.2597389 0.2769205 0.2913733 0.2957543 0.2995459 0.4056530 0.4210776 0.4612004 0.4889975 0.7107053 0.7989509 0.8650756 0.9578211 0.9615410 1.0154689 1.0700715 1.1086536 1.2239992 1.2874431 1.2940842 1.3296441 1.4472228 1.5156863 1.5646690 1.6643116 1.7733235 1.7900692 1.8453664 1.8885904 1.9438875 1.9734015 1.9932933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.37500 178 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703989 -3.5693155 -3.5652767 -3.5642079 -3.5589830 -3.5578466 -3.1218485 -3.1217724 -3.1213667 -3.1213528 -3.1210179 -3.1209942 -3.1209417 -3.1209389 -3.1202243 -3.1202063 -0.6139418 -0.5868431 -0.0059928 0.0146688 0.0960281 0.1032582 0.1200607 0.1521178 0.1849871 0.2609986 0.2749180 0.2916788 0.2957381 0.2997735 0.4134480 0.4250211 0.4566792 0.4872118 0.7191364 0.7899188 0.8639900 0.9565430 0.9609908 1.0067740 1.0666266 1.1015680 1.2317385 1.2931514 1.2950531 1.3374811 1.4284724 1.5135112 1.5695577 1.6636726 1.7750522 1.8180034 1.8615445 1.8770609 1.9188622 1.9542801 1.9990009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2274.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.43750 179 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703993 -3.5693155 -3.5652752 -3.5642075 -3.5589831 -3.5578472 -3.1218286 -3.1217614 -3.1213585 -3.1213519 -3.1210193 -3.1210014 -3.1209462 -3.1209268 -3.1202286 -3.1202188 -0.6103400 -0.5906094 -0.0063383 0.0103493 0.0954125 0.1056084 0.1223360 0.1530507 0.1848104 0.2622982 0.2730838 0.2918583 0.2957364 0.2999115 0.4218182 0.4289826 0.4490470 0.4855687 0.7339296 0.7730110 0.8673977 0.9500929 0.9634563 1.0008116 1.0615343 1.1008088 1.2433827 1.2765849 1.3080769 1.3594651 1.4017433 1.4943475 1.5976716 1.6755979 1.7492269 1.8189040 1.8557590 1.9040862 1.9125993 1.9587873 1.9994229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.50000 180 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703995 -3.5693158 -3.5652749 -3.5642070 -3.5589829 -3.5578477 -3.1218297 -3.1217625 -3.1213533 -3.1213524 -3.1210124 -3.1210016 -3.1209444 -3.1209347 -3.1202398 -3.1202181 -0.6086903 -0.5923172 -0.0062705 0.0086920 0.0951854 0.1063723 0.1231552 0.1533770 0.1847472 0.2629206 0.2722704 0.2919178 0.2957318 0.2999616 0.4254362 0.4328727 0.4432442 0.4848225 0.7514392 0.7544395 0.8696860 0.9466592 0.9646631 0.9987217 1.0592370 1.1012970 1.2552909 1.2612591 1.3207850 1.3611797 1.3954841 1.4810342 1.6223205 1.6657864 1.7571915 1.7904482 1.8667674 1.8940865 1.9334224 1.9724653 1.9888838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.00000 181 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699922 -3.5688103 -3.5657883 -3.5646191 -3.5588809 -3.5579437 -3.1218465 -3.1217725 -3.1213779 -3.1213595 -3.1210043 -3.1209925 -3.1209604 -3.1209219 -3.1202453 -3.1202352 -0.6211831 -0.5723673 0.0267718 0.0377955 0.0520426 0.1055439 0.1067826 0.1399788 0.1956281 0.2532114 0.2780584 0.2832004 0.2879304 0.2899865 0.4053474 0.4091235 0.4224344 0.4930036 0.7652460 0.7909022 0.8692091 0.9461543 0.9795948 1.0561789 1.0799143 1.1341810 1.1845287 1.2653881 1.3277738 1.3610987 1.4514116 1.4570923 1.6148579 1.6837213 1.7440776 1.7781343 1.8304944 1.8778985 1.8988570 1.9171835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.06250 182 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699928 -3.5688110 -3.5657874 -3.5646195 -3.5588799 -3.5579460 -3.1218466 -3.1217730 -3.1213741 -3.1213554 -3.1210039 -3.1209867 -3.1209442 -3.1209247 -3.1202584 -3.1202229 -0.6207546 -0.5727964 0.0219363 0.0360875 0.0576990 0.1054416 0.1074471 0.1402980 0.1955818 0.2532024 0.2779124 0.2831795 0.2879105 0.2900761 0.4008591 0.4136810 0.4255955 0.4925409 0.7579423 0.7943878 0.8715930 0.9467636 0.9774315 1.0494563 1.0841653 1.1345055 1.1875709 1.2661912 1.3367831 1.3589271 1.3988935 1.5177090 1.5810936 1.7074921 1.7471980 1.7752234 1.8283286 1.8803228 1.8909595 1.9237807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.12500 183 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699940 -3.5688113 -3.5657872 -3.5646191 -3.5588799 -3.5579452 -3.1218528 -3.1217858 -3.1213801 -3.1213590 -3.1210067 -3.1209855 -3.1209442 -3.1209241 -3.1202440 -3.1202013 -0.6194878 -0.5740639 0.0130157 0.0318074 0.0685524 0.1047568 0.1095910 0.1411717 0.1954371 0.2532149 0.2773949 0.2831648 0.2878597 0.2903116 0.3975774 0.4174445 0.4344199 0.4911862 0.7433783 0.7997927 0.8750734 0.9484388 0.9730852 1.0380789 1.0893183 1.1323088 1.1981118 1.2733128 1.3389830 1.3481906 1.3789192 1.5310290 1.5868452 1.6861941 1.7823030 1.7885797 1.8119998 1.8796071 1.8939596 1.9367455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.18750 184 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699941 -3.5688124 -3.5657871 -3.5646184 -3.5588796 -3.5579458 -3.1218528 -3.1217849 -3.1213822 -3.1213595 -3.1210103 -3.1209825 -3.1209450 -3.1209343 -3.1202396 -3.1202114 -0.6174427 -0.5761120 0.0043371 0.0258535 0.0800385 0.1036812 0.1125297 0.1424205 0.1952151 0.2533791 0.2763568 0.2831462 0.2878000 0.2906188 0.3978463 0.4206515 0.4450420 0.4891104 0.7285854 0.8039373 0.8736161 0.9507759 0.9701608 1.0290313 1.0893110 1.1274751 1.2161638 1.2856133 1.3063328 1.3468831 1.4000361 1.4930594 1.6369161 1.6635727 1.7563062 1.8006518 1.8599090 1.8845000 1.8952841 1.9512410 1.9834803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2312.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 430.686 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.25000 185 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699948 -3.5688125 -3.5657872 -3.5646184 -3.5588811 -3.5579455 -3.1218530 -3.1217859 -3.1213820 -3.1213665 -3.1210127 -3.1210063 -3.1209516 -3.1209365 -3.1202411 -3.1202289 -0.6147232 -0.5788374 -0.0029029 0.0191697 0.0906320 0.1025431 0.1155319 0.1438236 0.1949398 0.2538223 0.2747287 0.2831476 0.2877473 0.2909282 0.4018177 0.4242240 0.4539913 0.4867935 0.7173040 0.8045027 0.8675918 0.9532572 0.9686928 1.0231357 1.0818923 1.1263314 1.2342065 1.2885850 1.2981037 1.3429582 1.4151896 1.4830228 1.5966483 1.7096479 1.7310073 1.8209913 1.8644363 1.8936500 1.9102203 1.9517920 1.9855637 1.9977856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.31250 186 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699950 -3.5688121 -3.5657868 -3.5646185 -3.5588796 -3.5579459 -3.1218485 -3.1217778 -3.1213866 -3.1213697 -3.1210193 -3.1210004 -3.1209502 -3.1209424 -3.1202286 -3.1202127 -0.6114962 -0.5820723 -0.0083126 0.0126490 0.0988472 0.1022797 0.1180745 0.1451802 0.1946502 0.2546391 0.2726300 0.2831558 0.2877143 0.2911996 0.4090275 0.4281327 0.4584093 0.4851108 0.7121016 0.7972258 0.8643713 0.9554894 0.9662947 1.0174282 1.0710479 1.1294738 1.2458661 1.2881466 1.3123324 1.3314955 1.4209309 1.4988973 1.5632510 1.6687874 1.7837173 1.8219690 1.8524579 1.9020460 1.9116628 1.9526464 1.9656776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.37500 187 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699950 -3.5688130 -3.5657865 -3.5646181 -3.5588793 -3.5579465 -3.1218442 -3.1217721 -3.1213797 -3.1213637 -3.1210251 -3.1210112 -3.1209439 -3.1209403 -3.1202275 -3.1202132 -0.6080435 -0.5855347 -0.0118460 0.0071020 0.0998353 0.1073972 0.1198165 0.1463199 0.1944016 0.2557748 0.2703211 0.2831683 0.2876847 0.2914160 0.4184637 0.4320202 0.4569229 0.4844232 0.7144319 0.7813068 0.8678440 0.9568230 0.9622216 1.0102713 1.0617249 1.1342569 1.2595907 1.2867854 1.3097623 1.3435269 1.4175905 1.5104379 1.5528290 1.6471718 1.7512321 1.8364383 1.8673591 1.8883477 1.9328037 1.9539295 1.9682591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.43750 188 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699953 -3.5688126 -3.5657866 -3.5646174 -3.5588797 -3.5579469 -3.1218308 -3.1217685 -3.1213678 -3.1213648 -3.1210276 -3.1210143 -3.1209442 -3.1209286 -3.1202330 -3.1202235 -0.6049481 -0.5886373 -0.0137077 0.0033006 0.0993771 0.1118548 0.1206457 0.1470863 0.1942319 0.2569541 0.2683305 0.2831767 0.2876691 0.2915576 0.4282187 0.4357625 0.4508575 0.4839724 0.7240813 0.7615621 0.8741773 0.9531452 0.9615447 1.0038605 1.0560522 1.1385132 1.2692878 1.2923039 1.2991896 1.3643540 1.4052409 1.5024737 1.5675156 1.6456502 1.7200139 1.7943155 1.8765919 1.9209904 1.9434419 1.9704717 1.9758865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.50000 189 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699958 -3.5688130 -3.5657862 -3.5646169 -3.5588796 -3.5579474 -3.1218331 -3.1217729 -3.1213700 -3.1213611 -3.1210206 -3.1210157 -3.1209487 -3.1209326 -3.1202441 -3.1202236 -0.6035288 -0.5900594 -0.0142600 0.0019302 0.0991941 0.1134897 0.1208125 0.1473584 0.1941718 0.2575169 0.2674815 0.2831812 0.2876622 0.2916056 0.4326274 0.4422094 0.4426021 0.4837110 0.7354950 0.7465328 0.8773852 0.9500934 0.9622946 1.0012414 1.0542427 1.1402430 1.2703452 1.2875967 1.3117971 1.3591488 1.4096630 1.4903264 1.5869226 1.6352785 1.7241078 1.7639222 1.8802437 1.9340409 1.9432040 1.9683314 1.9980997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.00000 190 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695417 -3.5682825 -3.5663232 -3.5650750 -3.5587699 -3.5580515 -3.1218359 -3.1217891 -3.1213842 -3.1213544 -3.1210012 -3.1209903 -3.1209439 -3.1209332 -3.1202550 -3.1202418 -0.6130700 -0.5752865 0.0269830 0.0389315 0.0450285 0.1060891 0.1100752 0.1356430 0.2058062 0.2497367 0.2746022 0.2752372 0.2808690 0.2831149 0.4004254 0.4021886 0.4294446 0.4850036 0.7890692 0.8038013 0.8748250 0.9281627 0.9895011 1.0561924 1.0700712 1.1177973 1.1840867 1.2911376 1.2952457 1.4101828 1.4637419 1.4786187 1.5904061 1.6609455 1.7356850 1.7795946 1.8576369 1.8660442 1.9013762 1.9657148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 535.176 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.06250 191 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695428 -3.5682827 -3.5663238 -3.5650748 -3.5587693 -3.5580538 -3.1218403 -3.1217888 -3.1213874 -3.1213624 -3.1210194 -3.1209883 -3.1209561 -3.1209380 -3.1202574 -3.1202331 -0.6127147 -0.5755916 0.0229593 0.0314320 0.0553749 0.1067545 0.1102406 0.1358728 0.2057489 0.2497463 0.2743457 0.2752234 0.2807744 0.2831612 0.3967099 0.4085507 0.4304957 0.4847686 0.7797651 0.8073359 0.8765098 0.9290403 0.9871590 1.0449438 1.0824782 1.1169606 1.1879750 1.2873859 1.3100529 1.4025643 1.4181608 1.5334913 1.5571354 1.7000220 1.7266858 1.7782077 1.8533579 1.8776374 1.8841029 1.9634848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.12500 192 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695434 -3.5682830 -3.5663232 -3.5650737 -3.5587681 -3.5580536 -3.1218406 -3.1217799 -3.1213849 -3.1213577 -3.1210171 -3.1209897 -3.1209411 -3.1209271 -3.1202399 -3.1202022 -0.6116666 -0.5764973 0.0130870 0.0249510 0.0686240 0.1074430 0.1117053 0.1365132 0.2055992 0.2498165 0.2736893 0.2750433 0.2805401 0.2833137 0.3956703 0.4167859 0.4340509 0.4840808 0.7621982 0.8109024 0.8767336 0.9317324 0.9837441 1.0321578 1.0933838 1.1171269 1.2020953 1.2922352 1.3324447 1.3615818 1.4058685 1.5034047 1.6046278 1.6945414 1.7653105 1.7815818 1.8338303 1.8661387 1.8953962 1.9481186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.18750 193 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695436 -3.5682829 -3.5663231 -3.5650737 -3.5587686 -3.5580536 -3.1218400 -3.1217821 -3.1213844 -3.1213569 -3.1210170 -3.1210020 -3.1209372 -3.1209266 -3.1202366 -3.1202176 -0.6099805 -0.5779714 0.0029485 0.0181746 0.0814033 0.1070239 0.1148635 0.1374217 0.2053680 0.2500150 0.2725868 0.2746489 0.2802745 0.2835039 0.3982932 0.4239536 0.4407550 0.4829734 0.7435950 0.8113438 0.8713574 0.9360899 0.9812141 1.0250499 1.0866716 1.1284289 1.2249817 1.3032229 1.3186947 1.3635800 1.3986900 1.4643302 1.6452116 1.6821328 1.7749903 1.7910688 1.8348646 1.8828398 1.9066092 1.9073073 1.9953723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.25000 194 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695440 -3.5682837 -3.5663240 -3.5650734 -3.5587690 -3.5580532 -3.1218456 -3.1217963 -3.1213889 -3.1213725 -3.1210181 -3.1210069 -3.1209483 -3.1209427 -3.1202365 -3.1202261 -0.6077498 -0.5799534 -0.0057071 0.0110246 0.0929294 0.1062475 0.1182850 0.1384499 0.2050886 0.2504496 0.2708954 0.2742377 0.2800644 0.2837176 0.4043418 0.4293786 0.4492100 0.4816540 0.7275441 0.8049199 0.8663614 0.9413388 0.9763509 1.0221684 1.0759768 1.1407526 1.2477515 1.3004377 1.3160706 1.3794699 1.3867813 1.4555027 1.6050701 1.7267458 1.7411337 1.8012131 1.8400021 1.8871141 1.9087166 1.9216483 1.9710356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.31250 195 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695439 -3.5682833 -3.5663240 -3.5650738 -3.5587686 -3.5580535 -3.1218453 -3.1217943 -3.1213897 -3.1213722 -3.1210239 -3.1210107 -3.1209488 -3.1209413 -3.1202321 -3.1202132 -0.6051198 -0.5823365 -0.0124304 0.0042959 0.1022565 0.1059529 0.1210562 0.1394849 0.2048084 0.2511724 0.2687441 0.2739095 0.2799367 0.2839153 0.4131065 0.4338858 0.4558484 0.4807342 0.7166518 0.7895423 0.8682294 0.9464968 0.9698398 1.0157612 1.0692262 1.1489010 1.2609313 1.3044504 1.3283787 1.3632728 1.3969029 1.4759544 1.5663146 1.6799310 1.7613102 1.7896283 1.8474113 1.8881663 1.8896658 1.9393277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 727.410 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.37500 0.37500 196 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695449 -3.5682836 -3.5663235 -3.5650737 -3.5587683 -3.5580550 -3.1218524 -3.1217991 -3.1213895 -3.1213845 -3.1210341 -3.1210211 -3.1209455 -3.1209411 -3.1202404 -3.1202356 -0.6023251 -0.5849234 -0.0171003 -0.0012388 0.1041446 0.1112413 0.1226059 0.1404144 0.2045679 0.2521552 0.2664534 0.2736825 0.2798593 0.2840728 0.4234210 0.4377434 0.4576622 0.4809219 0.7128168 0.7693256 0.8753967 0.9504853 0.9637582 1.0051106 1.0653538 1.1523793 1.2764363 1.3035488 1.3413715 1.3592003 1.4074362 1.4970064 1.5445911 1.6424686 1.7237762 1.7858331 1.8224592 1.8771387 1.9335931 1.9705967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.43750 197 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695445 -3.5682829 -3.5663231 -3.5650732 -3.5587684 -3.5580547 -3.1218457 -3.1217818 -3.1213939 -3.1213832 -3.1210316 -3.1210258 -3.1209384 -3.1209311 -3.1202438 -3.1202361 -0.5998332 -0.5872764 -0.0197838 -0.0049079 0.1038238 0.1168855 0.1225934 0.1410932 0.2044067 0.2531551 0.2645568 0.2735530 0.2798212 0.2841808 0.4334475 0.4407674 0.4546331 0.4816261 0.7165852 0.7493640 0.8833575 0.9512251 0.9607061 0.9952404 1.0630825 1.1524586 1.2978266 1.3023702 1.3310347 1.3754885 1.4114367 1.5038223 1.5450575 1.6224997 1.6928198 1.7633677 1.8016004 1.8706024 1.9845234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.50000 198 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695448 -3.5682838 -3.5663225 -3.5650733 -3.5587684 -3.5580553 -3.1218468 -3.1217824 -3.1213873 -3.1213734 -3.1210320 -3.1210280 -3.1209466 -3.1209306 -3.1202524 -3.1202350 -0.5986922 -0.5883690 -0.0206478 -0.0061997 0.1036830 0.1200946 0.1212894 0.1413477 0.2043521 0.2536222 0.2637710 0.2735062 0.2798075 0.2842192 0.4383801 0.4429919 0.4509149 0.4819018 0.7230809 0.7372330 0.8870073 0.9499391 0.9608875 0.9910865 1.0623948 1.1519370 1.3025072 1.3082324 1.3326249 1.3660628 1.4235520 1.4968040 1.5569739 1.6093620 1.6931404 1.7374214 1.8021103 1.8678879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1654.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 551.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.00000 199 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690544 -3.5677366 -3.5668753 -3.5655676 -3.5586529 -3.5581678 -3.1218252 -3.1217989 -3.1213961 -3.1213542 -3.1210218 -3.1210075 -3.1209463 -3.1209427 -3.1202534 -3.1202465 -0.6050518 -0.5792715 0.0218902 0.0288641 0.0596972 0.1033915 0.1137815 0.1311582 0.2164311 0.2474643 0.2664619 0.2691838 0.2764873 0.2781038 0.3963265 0.3973637 0.4381694 0.4762307 0.8111116 0.8175784 0.8789134 0.9095339 0.9939347 1.0345345 1.0771411 1.1054924 1.1857000 1.2633540 1.3435750 1.4627264 1.4812371 1.5021723 1.5660589 1.6310682 1.6645973 1.7454955 1.8787001 1.9048399 1.9402971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 554.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.06250 200 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690532 -3.5677377 -3.5668764 -3.5655673 -3.5586521 -3.5581687 -3.1218292 -3.1218027 -3.1213938 -3.1213622 -3.1210310 -3.1209984 -3.1209554 -3.1209428 -3.1202561 -3.1202350 -0.6047823 -0.5794505 0.0188870 0.0249808 0.0650129 0.1046331 0.1137778 0.1313111 0.2163747 0.2475004 0.2663259 0.2691194 0.2762444 0.2780763 0.3943818 0.4025787 0.4388585 0.4762183 0.8006671 0.8203010 0.8789561 0.9103626 0.9931225 1.0335814 1.0812661 1.1028701 1.1918211 1.2722548 1.3457598 1.4270228 1.4667742 1.5262649 1.5579484 1.6628136 1.6743043 1.7393223 1.8716715 1.9091885 1.9223386 1.9989328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.12500 201 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690536 -3.5677376 -3.5668757 -3.5655663 -3.5586510 -3.5581678 -3.1218290 -3.1217964 -3.1213925 -3.1213733 -3.1210205 -3.1210006 -3.1209471 -3.1209308 -3.1202377 -3.1202078 -0.6039892 -0.5799859 0.0106182 0.0182921 0.0758259 0.1075203 0.1141059 0.1317371 0.2162306 0.2476394 0.2659626 0.2688502 0.2755864 0.2780346 0.3955827 0.4107683 0.4409760 0.4761636 0.7814117 0.8201715 0.8753742 0.9134551 0.9943806 1.0276709 1.0874194 1.1028300 1.2103609 1.2939182 1.3517028 1.3775530 1.4561779 1.4817968 1.6137276 1.6701974 1.7135940 1.7492714 1.8443498 1.8937125 1.9194984 1.9486478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.18750 202 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690540 -3.5677372 -3.5668763 -3.5655664 -3.5586519 -3.5581682 -3.1218450 -3.1217974 -3.1213947 -3.1213732 -3.1210278 -3.1210142 -3.1209426 -3.1209294 -3.1202401 -3.1202269 -0.6027210 -0.5808699 0.0008333 0.0109049 0.0874847 0.1096519 0.1160837 0.1323443 0.2160087 0.2479040 0.2654721 0.2681876 0.2747292 0.2779582 0.4002876 0.4201764 0.4446388 0.4760313 0.7600630 0.8136104 0.8700868 0.9188969 0.9929793 1.0232945 1.0791433 1.1211790 1.2368802 1.3166134 1.3429885 1.3583914 1.4369684 1.4535631 1.6272441 1.6901192 1.7258796 1.7969621 1.8140108 1.8757722 1.8830987 1.9438411 1.9878912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.25000 203 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690543 -3.5677371 -3.5668762 -3.5655675 -3.5586521 -3.5581674 -3.1218455 -3.1218026 -3.1213957 -3.1213802 -3.1210248 -3.1210229 -3.1209432 -3.1209410 -3.1202336 -3.1202160 -0.6010573 -0.5820795 -0.0081068 0.0033026 0.0982993 0.1099816 0.1198088 0.1330489 0.2157453 0.2483519 0.2649532 0.2669833 0.2739683 0.2778855 0.4080082 0.4290615 0.4498900 0.4758449 0.7402545 0.7981856 0.8704157 0.9257666 0.9843371 1.0190163 1.0760459 1.1385332 1.2613959 1.3143451 1.3534151 1.3565965 1.4302074 1.4394616 1.6008894 1.6916192 1.7447389 1.7811427 1.8202492 1.8555525 1.8898879 1.9332422 1.9814173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.31250 204 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690544 -3.5677374 -3.5668758 -3.5655675 -3.5586517 -3.5581678 -3.1218442 -3.1218039 -3.1213939 -3.1213849 -3.1210293 -3.1210258 -3.1209507 -3.1209408 -3.1202394 -3.1202128 -0.5991171 -0.5835656 -0.0153725 -0.0036735 0.1071029 0.1101341 0.1233136 0.1338312 0.2154884 0.2489980 0.2644822 0.2652922 0.2734748 0.2778130 0.4178277 0.4360280 0.4557411 0.4759038 0.7245566 0.7773260 0.8766726 0.9330884 0.9744324 1.0084494 1.0776918 1.1480153 1.2729238 1.3267573 1.3473472 1.3814562 1.4199689 1.4541544 1.5657583 1.6903141 1.6985429 1.7507434 1.8252351 1.8461524 1.8916813 1.9890228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.37500 205 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690543 -3.5677370 -3.5668757 -3.5655660 -3.5586510 -3.5581692 -3.1218389 -3.1217885 -3.1213885 -3.1213688 -3.1210377 -3.1210174 -3.1209416 -3.1209301 -3.1202398 -3.1202302 -0.5970808 -0.5852169 -0.0206268 -0.0092755 0.1088500 0.1153146 0.1255044 0.1347083 0.2152770 0.2497976 0.2634056 0.2641622 0.2732074 0.2777545 0.4283646 0.4408572 0.4594937 0.4768719 0.7150589 0.7558472 0.8857555 0.9396876 0.9664289 0.9958056 1.0770844 1.1483726 1.2865236 1.3312103 1.3685576 1.3988998 1.4111402 1.4777884 1.5384568 1.6472594 1.6943624 1.7087420 1.7921919 1.8159434 1.9645053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.43750 206 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690541 -3.5677363 -3.5668757 -3.5655657 -3.5586517 -3.5581687 -3.1218382 -3.1217911 -3.1213960 -3.1213842 -3.1210386 -3.1210167 -3.1209344 -3.1209296 -3.1202459 -3.1202390 -0.5952861 -0.5867544 -0.0237646 -0.0129124 0.1086697 0.1203904 0.1259893 0.1355151 0.2151318 0.2505476 0.2619021 0.2639260 0.2730805 0.2777225 0.4376659 0.4436251 0.4596312 0.4784995 0.7129667 0.7374117 0.8942700 0.9439451 0.9619325 0.9850244 1.0749841 1.1439066 1.3062104 1.3357546 1.3797644 1.3981164 1.4232139 1.4938110 1.5291267 1.6126038 1.6685607 1.7058161 1.7488014 1.8045977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.50000 207 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690550 -3.5677366 -3.5668752 -3.5655657 -3.5586519 -3.5581693 -3.1218354 -3.1217900 -3.1214012 -3.1213914 -3.1210347 -3.1210330 -3.1209524 -3.1209293 -3.1202555 -3.1202382 -0.5944694 -0.5874803 -0.0248019 -0.0141756 0.1085817 0.1227420 0.1254703 0.1358561 0.2150778 0.2508796 0.2612934 0.2638457 0.2730449 0.2777083 0.4424386 0.4439566 0.4586909 0.4792547 0.7153443 0.7278676 0.8979728 0.9449797 0.9612329 0.9802442 1.0740702 1.1413477 1.3165179 1.3413899 1.3794289 1.3879821 1.4392177 1.4951051 1.5320873 1.5954518 1.6647479 1.7013085 1.7318144 1.8004434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2091.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.451 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.00000 208 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685338 -3.5674350 -3.5671831 -3.5660890 -3.5585321 -3.5582870 -3.1218226 -3.1218147 -3.1213992 -3.1213737 -3.1210252 -3.1210110 -3.1209532 -3.1209469 -3.1202519 -3.1202513 -0.5974208 -0.5843460 0.0189353 0.0221644 0.0741001 0.0969196 0.1178344 0.1266281 0.2271741 0.2445439 0.2596969 0.2632471 0.2744290 0.2750579 0.3939365 0.3944603 0.4475740 0.4669004 0.8287011 0.8302880 0.8803705 0.8929441 0.9967815 1.0164510 1.0834468 1.0965072 1.1938581 1.2344654 1.4093319 1.4863841 1.5236497 1.5258357 1.5457026 1.5847996 1.6125782 1.6854377 1.9049019 1.9428356 1.9865885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.06250 209 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685338 -3.5674349 -3.5671836 -3.5660884 -3.5585305 -3.5582874 -3.1218317 -3.1218107 -3.1214063 -3.1213810 -3.1210275 -3.1210161 -3.1209452 -3.1209418 -3.1202528 -3.1202291 -0.5972490 -0.5844009 0.0162345 0.0192816 0.0775961 0.0987241 0.1178262 0.1267156 0.2271286 0.2445792 0.2595940 0.2632077 0.2741438 0.2749492 0.3938884 0.3980259 0.4480952 0.4670847 0.8190732 0.8303213 0.8788248 0.8933455 0.9992421 1.0211877 1.0816773 1.0925574 1.2022368 1.2442824 1.4099908 1.4463056 1.4960340 1.5319207 1.5598882 1.6078349 1.6436592 1.6844189 1.8908729 1.9365694 1.9652422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 538.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.12500 210 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685327 -3.5674358 -3.5671835 -3.5660885 -3.5585314 -3.5582867 -3.1218324 -3.1218133 -3.1214022 -3.1213819 -3.1210352 -3.1210221 -3.1209435 -3.1209328 -3.1202379 -3.1202326 -0.5967469 -0.5845710 0.0089970 0.0128298 0.0858305 0.1032570 0.1178991 0.1269623 0.2270053 0.2446836 0.2592937 0.2630807 0.2733635 0.2746347 0.3971629 0.4048987 0.4496285 0.4676160 0.7999681 0.8231585 0.8751614 0.8961618 1.0059442 1.0239305 1.0813311 1.0894869 1.2243242 1.2683106 1.3963361 1.4092233 1.4529191 1.5238399 1.5728714 1.6538648 1.6709767 1.7208374 1.8543470 1.9031675 1.9257504 1.9776712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 535.176 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.18750 211 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685334 -3.5674348 -3.5671836 -3.5660888 -3.5585311 -3.5582872 -3.1218334 -3.1218119 -3.1214025 -3.1213843 -3.1210263 -3.1210196 -3.1209427 -3.1209406 -3.1202356 -3.1202288 -0.5959535 -0.5848672 -0.0000584 0.0049946 0.0955351 0.1085684 0.1184525 0.1273432 0.2268210 0.2448741 0.2588614 0.2628008 0.2722768 0.2741595 0.4036692 0.4140161 0.4521264 0.4684030 0.7772576 0.8072262 0.8750293 0.9017429 1.0042439 1.0204803 1.0793859 1.1057610 1.2530599 1.2971974 1.3580448 1.3913713 1.4375582 1.5118807 1.5747374 1.6418680 1.7354593 1.7884558 1.8076392 1.8534973 1.8839590 1.9396699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.25000 212 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685327 -3.5674341 -3.5671827 -3.5660890 -3.5585311 -3.5582860 -3.1218302 -3.1217991 -3.1213953 -3.1213788 -3.1210263 -3.1210104 -3.1209400 -3.1209374 -3.1202312 -3.1202139 -0.5949309 -0.5853016 -0.0088056 -0.0030085 0.1047671 0.1123353 0.1205373 0.1278642 0.2266125 0.2451542 0.2583853 0.2623069 0.2711120 0.2736404 0.4126863 0.4240845 0.4555121 0.4693869 0.7548748 0.7856785 0.8800997 0.9092708 0.9927797 1.0114026 1.0870408 1.1236880 1.2776796 1.3165907 1.3457316 1.3760416 1.4449362 1.4964607 1.5689866 1.6247051 1.7509702 1.7767196 1.8153530 1.8510592 1.8636191 1.9034597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.31250 213 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685334 -3.5674344 -3.5671825 -3.5660884 -3.5585308 -3.5582868 -3.1218253 -3.1217973 -3.1213743 -3.1213687 -3.1210264 -3.1210190 -3.1209400 -3.1209371 -3.1202316 -3.1202138 -0.5937664 -0.5858772 -0.0162119 -0.0101975 0.1121606 0.1140013 0.1241139 0.1286200 0.2264097 0.2455053 0.2579629 0.2615520 0.2701132 0.2731338 0.4230591 0.4334203 0.4594909 0.4706130 0.7354515 0.7630261 0.8884985 0.9178411 0.9806927 0.9984918 1.0939076 1.1334074 1.2876531 1.3241309 1.3603805 1.3955475 1.4580860 1.4790334 1.5499181 1.6176947 1.7022736 1.7278399 1.7998413 1.8201831 1.9123381 1.9644895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.37500 214 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685335 -3.5674345 -3.5671822 -3.5660880 -3.5585311 -3.5582878 -3.1218172 -3.1217903 -3.1213859 -3.1213737 -3.1210399 -3.1210222 -3.1209433 -3.1209348 -3.1202351 -3.1202317 -0.5925782 -0.5865643 -0.0217466 -0.0158494 0.1136689 0.1183829 0.1270548 0.1299300 0.2262399 0.2458723 0.2576724 0.2606339 0.2694130 0.2727210 0.4331696 0.4404516 0.4630736 0.4724015 0.7211577 0.7424988 0.8981550 0.9261939 0.9710467 0.9862322 1.0935901 1.1324446 1.3002937 1.3315775 1.3917423 1.4275102 1.4575874 1.4746050 1.5252952 1.6190477 1.6556312 1.6808576 1.7689406 1.7749940 1.9924291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 812.002 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.45833 0.43750 215 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685328 -3.5674346 -3.5671820 -3.5660880 -3.5585315 -3.5582875 -3.1218159 -3.1217971 -3.1213813 -3.1213734 -3.1210350 -3.1210291 -3.1209367 -3.1209255 -3.1202408 -3.1202327 -0.5915618 -0.5872459 -0.0251402 -0.0194549 0.1137453 0.1214985 0.1285501 0.1315266 0.2261326 0.2461687 0.2575684 0.2598058 0.2690235 0.2724607 0.4410215 0.4443931 0.4649698 0.4746206 0.7137150 0.7267883 0.9064723 0.9325484 0.9651708 0.9768267 1.0898019 1.1264341 1.3189186 1.3430895 1.4194932 1.4383049 1.4561237 1.4832398 1.5106094 1.6142914 1.6241209 1.6490796 1.7308175 1.7551441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.50000 216 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685330 -3.5674350 -3.5671822 -3.5660875 -3.5585322 -3.5582879 -3.1218170 -3.1217963 -3.1213725 -3.1213718 -3.1210372 -3.1210219 -3.1209420 -3.1209356 -3.1202498 -3.1202366 -0.5911086 -0.5875813 -0.0262802 -0.0206942 0.1137437 0.1224494 0.1290507 0.1321983 0.2260974 0.2462811 0.2575790 0.2594477 0.2688993 0.2723677 0.4447220 0.4449573 0.4654160 0.4756764 0.7125509 0.7198023 0.9099445 0.9349395 0.9635312 0.9728146 1.0879226 1.1232687 1.3288179 1.3497842 1.4269821 1.4291542 1.4736844 1.4826613 1.5078781 1.5970408 1.6247961 1.6388209 1.7144754 1.7484775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 556 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 556 128 allocate hpanel 0.5 MB dimensions 556 128 allocate spanelus 0.5 MB dimensions 556 128 allocate slen 0.5 MB dimensions 556 128 allocate x2 0.5 MB dimensions 556 128 allocate legendre 7.1 MB dimensions 556 13 128 allocate al,bl (row) 0.2 MB dimensions 556 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 556 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5729.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2148.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 694.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.334 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.00000 217 MATRIX SIZE 556 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5679911 -3.5679911 -3.5666321 -3.5666321 -3.5584098 -3.5584098 -3.1218310 -3.1218310 -3.1213957 -3.1213957 -3.1210327 -3.1210327 -3.1209598 -3.1209598 -3.1202582 -3.1202582 -0.5904456 -0.5904456 0.0189040 0.0189040 0.0868799 0.0868799 0.1221461 0.1221461 0.2372755 0.2372755 0.2591377 0.2591377 0.2739092 0.2739092 0.3933232 0.3933232 0.4572510 0.4572510 0.8362750 0.8362750 0.8826473 0.8826473 1.0035736 1.0035736 1.0896380 1.0896380 1.2105453 1.2105453 1.4730365 1.4730365 1.5297034 1.5297034 1.5521163 1.5521163 1.6275915 1.6275915 1.9326515 1.9326515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2102.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 659.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.586 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.06250 218 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679908 -3.5679908 -3.5666311 -3.5666311 -3.5584093 -3.5584093 -3.1218234 -3.1218234 -3.1213936 -3.1213936 -3.1210285 -3.1210285 -3.1209498 -3.1209498 -3.1202555 -3.1202555 -0.5903827 -0.5903827 0.0162668 0.0162668 0.0893814 0.0893814 0.1221811 0.1221811 0.2372616 0.2372616 0.2590934 0.2590934 0.2736909 0.2736909 0.3951189 0.3951189 0.4576152 0.4576152 0.8308746 0.8308746 0.8818024 0.8818024 1.0088594 1.0088594 1.0855246 1.0855246 1.2201900 1.2201900 1.4584564 1.4584564 1.5000901 1.5000901 1.5887746 1.5887746 1.6386670 1.6386670 1.9176655 1.9176655 1.9982805 1.9982805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.12500 219 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679903 -3.5679903 -3.5666301 -3.5666301 -3.5584086 -3.5584086 -3.1218103 -3.1218103 -3.1213800 -3.1213800 -3.1210240 -3.1210240 -3.1209348 -3.1209348 -3.1202264 -3.1202264 -0.5902036 -0.5902036 0.0096208 0.0096208 0.0956019 0.0956019 0.1222992 0.1222992 0.2372179 0.2372179 0.2589542 0.2589542 0.2730950 0.2730950 0.4003005 0.4003005 0.4586670 0.4586670 0.8154417 0.8154417 0.8823150 0.8823150 1.0168211 1.0168211 1.0814082 1.0814082 1.2440971 1.2440971 1.4160103 1.4160103 1.4944777 1.4944777 1.5946459 1.5946459 1.6922968 1.6922968 1.8770038 1.8770038 1.9563603 1.9563603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 650.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.18750 220 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679900 -3.5679900 -3.5666303 -3.5666303 -3.5584086 -3.5584086 -3.1218109 -3.1218109 -3.1213762 -3.1213762 -3.1210176 -3.1210176 -3.1209354 -3.1209354 -3.1202244 -3.1202244 -0.5899354 -0.5899354 0.0012430 0.0012430 0.1031995 0.1031995 0.1225903 0.1225903 0.2371463 0.2371463 0.2587239 0.2587239 0.2722234 0.2722234 0.4083135 0.4083135 0.4603182 0.4603182 0.7938140 0.7938140 0.8864511 0.8864511 1.0138357 1.0138357 1.0897123 1.0897123 1.2736874 1.2736874 1.3773418 1.3773418 1.4976493 1.4976493 1.5821967 1.5821967 1.7604599 1.7604599 1.8272598 1.8272598 1.9098148 1.9098148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.25000 221 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679900 -3.5679900 -3.5666296 -3.5666296 -3.5584084 -3.5584084 -3.1218104 -3.1218104 -3.1213709 -3.1213709 -3.1210136 -3.1210136 -3.1209312 -3.1209312 -3.1202248 -3.1202248 -0.5896182 -0.5896182 -0.0071517 -0.0071517 0.1102739 0.1102739 0.1233096 0.1233096 0.2370762 0.2370762 0.2584300 0.2584300 0.2712506 0.2712506 0.4181825 0.4181825 0.4624607 0.4624607 0.7704860 0.7704860 0.8935871 0.8935871 1.0019657 1.0019657 1.1046312 1.1046312 1.2973319 1.2973319 1.3612898 1.3612898 1.5025233 1.5025233 1.5645289 1.5645289 1.7614949 1.7614949 1.8330436 1.8330436 1.8757303 1.8757303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.31250 222 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679901 -3.5679901 -3.5666300 -3.5666300 -3.5584089 -3.5584089 -3.1218091 -3.1218091 -3.1213775 -3.1213775 -3.1210270 -3.1210270 -3.1209440 -3.1209440 -3.1202323 -3.1202323 -0.5892998 -0.5892998 -0.0144996 -0.0144996 0.1153096 0.1153096 0.1249889 0.1249889 0.2370129 0.2370129 0.2581019 0.2581019 0.2703350 0.2703350 0.4284919 0.4284919 0.4649652 0.4649652 0.7486094 0.7486094 0.9025609 0.9025609 0.9888165 0.9888165 1.1136923 1.1136923 1.3056418 1.3056418 1.3807005 1.3807005 1.5044969 1.5044969 1.5475524 1.5475524 1.7117299 1.7117299 1.8016480 1.8016480 1.9375880 1.9375880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.37500 223 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679902 -3.5679902 -3.5666300 -3.5666300 -3.5584093 -3.5584093 -3.1218072 -3.1218072 -3.1213755 -3.1213755 -3.1210332 -3.1210332 -3.1209376 -3.1209376 -3.1202332 -3.1202332 -0.5890296 -0.5890296 -0.0201433 -0.0201433 0.1177221 0.1177221 0.1276685 0.1276685 0.2369767 0.2369767 0.2577908 0.2577908 0.2695987 0.2695987 0.4374573 0.4374573 0.4676739 0.4676739 0.7305833 0.7305833 0.9119146 0.9119146 0.9777515 0.9777515 1.1128272 1.1128272 1.3166975 1.3166975 1.4149607 1.4149607 1.4950342 1.4950342 1.5408273 1.5408273 1.6658502 1.6658502 1.7604629 1.7604629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.43750 224 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5679901 -3.5679901 -3.5666293 -3.5666293 -3.5584088 -3.5584088 -3.1218049 -3.1218049 -3.1213713 -3.1213713 -3.1210269 -3.1210269 -3.1209223 -3.1209223 -3.1202331 -3.1202331 -0.5888481 -0.5888481 -0.0236777 -0.0236777 0.1185811 0.1185811 0.1299694 0.1299694 0.2369630 0.2369630 0.2575679 0.2575679 0.2691304 0.2691304 0.4433848 0.4433848 0.4700660 0.4700660 0.7185664 0.7185664 0.9194979 0.9194979 0.9702432 0.9702432 1.1073653 1.1073653 1.3331263 1.3331263 1.4444691 1.4444691 1.4807592 1.4807592 1.5418107 1.5418107 1.6304562 1.6304562 1.7307575 1.7307575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.50000 225 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5679904 -3.5679904 -3.5666297 -3.5666297 -3.5584094 -3.5584094 -3.1218067 -3.1218067 -3.1213824 -3.1213824 -3.1210363 -3.1210363 -3.1209363 -3.1209363 -3.1202366 -3.1202366 -0.5887845 -0.5887845 -0.0248799 -0.0248799 0.1187897 0.1187897 0.1308260 0.1308260 0.2369521 0.2369521 0.2574810 0.2574810 0.2689668 0.2689668 0.4454059 0.4454059 0.4710756 0.4710756 0.7143205 0.7143205 0.9225466 0.9225466 0.9674926 0.9674926 1.1045601 1.1045601 1.3417767 1.3417767 1.4517582 1.4517582 1.4799501 1.4799501 1.5417212 1.5417212 1.6161215 1.6161215 1.7197355 1.7197355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5667.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1889.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 985.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.08333 0.00000 226 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5715907 -3.5708904 -3.5636747 -3.5629919 -3.5593024 -3.5575489 -3.1219073 -3.1217703 -3.1213578 -3.1213570 -3.1209802 -3.1209767 -3.1209526 -3.1209456 -3.1202743 -3.1202253 -0.6550812 -0.5687730 -0.0301407 0.0826521 0.0830408 0.0981347 0.1411244 0.1562753 0.1563487 0.2831610 0.2859832 0.3167684 0.3228836 0.3311127 0.3835198 0.4409118 0.4920633 0.5111375 0.6402119 0.7511240 0.8244979 0.8834817 0.9116789 0.9409094 1.2162006 1.2635641 1.2998456 1.3397625 1.3718789 1.4026430 1.4032644 1.4770702 1.4907461 1.5304709 1.5876319 1.5879537 1.7721737 1.7954958 1.8201639 1.9836229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2849.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1899.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 530.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 438.936 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.08333 0.06250 227 MATRIX SIZE 555 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715906 -3.5708904 -3.5636750 -3.5629907 -3.5593028 -3.5575489 -3.1219062 -3.1217936 -3.1213571 -3.1213234 -3.1210084 -3.1209835 -3.1209513 -3.1209394 -3.1202727 -3.1202375 -0.6544382 -0.5696810 -0.0292017 0.0786097 0.0856458 0.0973426 0.1422314 0.1560237 0.1573893 0.2832739 0.2864925 0.3172863 0.3228671 0.3312621 0.3837025 0.4360913 0.4953555 0.5091878 0.6428042 0.7521727 0.8250270 0.8855045 0.9128435 0.9403857 1.2139108 1.2429097 1.3096388 1.3196745 1.3718338 1.3941051 1.4215246 1.4886112 1.4938016 1.5313597 1.5872585 1.6028604 1.7741033 1.7970616 1.8183873 1.9781589 1.9854880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1858.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 531.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.12500 228 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715887 -3.5708891 -3.5636753 -3.5629908 -3.5593032 -3.5575450 -3.1218953 -3.1217944 -3.1213547 -3.1213210 -3.1210041 -3.1209758 -3.1209480 -3.1209318 -3.1202456 -3.1202348 -0.6525313 -0.5723385 -0.0264243 0.0730392 0.0870763 0.0952757 0.1452025 0.1559695 0.1595868 0.2836319 0.2878784 0.3188949 0.3228536 0.3317156 0.3842663 0.4255037 0.5010475 0.5036770 0.6510565 0.7552262 0.8265096 0.8905238 0.9160064 0.9398663 1.1980745 1.2109199 1.2961395 1.3151638 1.3569360 1.3888146 1.4424798 1.5056964 1.5174620 1.5338208 1.5948385 1.6388206 1.7660169 1.7942838 1.8386525 1.9193673 1.9851038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.18750 229 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715879 -3.5708873 -3.5636751 -3.5629901 -3.5593023 -3.5575437 -3.1218919 -3.1217730 -3.1213405 -3.1213183 -3.1209798 -3.1209593 -3.1209412 -3.1209199 -3.1202407 -3.1202010 -0.6494320 -0.5765539 -0.0219285 0.0663032 0.0873763 0.0925636 0.1492832 0.1559747 0.1626160 0.2841442 0.2897348 0.3216852 0.3228343 0.3324293 0.3852140 0.4140283 0.4955021 0.5040122 0.6655680 0.7599906 0.8287283 0.8950490 0.9202129 0.9427268 1.1548635 1.1927577 1.2874834 1.3080582 1.3244500 1.3985627 1.4589878 1.5131349 1.5273104 1.5691450 1.6185899 1.6841060 1.7376981 1.8131511 1.8624484 1.8724562 1.9716711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.25000 230 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715873 -3.5708865 -3.5636752 -3.5629901 -3.5593023 -3.5575440 -3.1218882 -3.1217699 -3.1213467 -3.1213147 -3.1209783 -3.1209695 -3.1209352 -3.1209155 -3.1202421 -3.1202069 -0.6452740 -0.5820177 -0.0159108 0.0585940 0.0869055 0.0897714 0.1537012 0.1559891 0.1659269 0.2847494 0.2915523 0.3228106 0.3255756 0.3333070 0.3865352 0.4040246 0.4858664 0.5028504 0.6856828 0.7659879 0.8314986 0.8950222 0.9240237 0.9526234 1.1092898 1.1747218 1.2793826 1.2890595 1.3026350 1.4139277 1.4740055 1.4985537 1.5570737 1.6089641 1.6438132 1.7172619 1.7278774 1.8163798 1.8460015 1.9087367 1.9482245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 659.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.08333 0.31250 231 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715872 -3.5708861 -3.5636751 -3.5629913 -3.5593012 -3.5575436 -3.1218893 -3.1217669 -3.1213480 -3.1213151 -3.1209805 -3.1209582 -3.1209300 -3.1209290 -3.1202184 -3.1202023 -0.6402881 -0.5882980 -0.0086423 0.0501264 0.0860501 0.0873030 0.1560055 0.1578214 0.1690141 0.2853696 0.2929966 0.3227872 0.3300817 0.3342296 0.3881598 0.3964965 0.4761159 0.4986594 0.7092420 0.7724139 0.8346621 0.8907782 0.9259777 0.9684101 1.0672445 1.1612796 1.2552684 1.2573183 1.3124454 1.4326750 1.4821527 1.4894033 1.5930194 1.6229270 1.6681821 1.7260522 1.7309312 1.8202794 1.8747189 1.9315563 1.9498983 1.9601318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.766 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.37500 232 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715866 -3.5708871 -3.5636748 -3.5629906 -3.5593020 -3.5575439 -3.1218890 -3.1217618 -3.1213446 -3.1213208 -3.1209683 -3.1209612 -3.1209522 -3.1209335 -3.1202437 -3.1202016 -0.6349060 -0.5947682 -0.0005173 0.0412074 0.0851703 0.0853903 0.1560252 0.1611486 0.1714782 0.2859132 0.2939181 0.3227712 0.3342852 0.3350755 0.3898852 0.3917134 0.4676108 0.4934311 0.7330482 0.7778989 0.8379207 0.8851397 0.9254852 0.9857659 1.0320690 1.1556424 1.2261287 1.2326132 1.3262209 1.4525982 1.4698311 1.5015813 1.6021156 1.6320818 1.6981853 1.7138626 1.7506214 1.8587097 1.8706309 1.9019220 1.9403383 1.9874978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.43750 233 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715852 -3.5708866 -3.5636747 -3.5629912 -3.5593017 -3.5575424 -3.1219011 -3.1217588 -3.1213324 -3.1213169 -3.1209558 -3.1209354 -3.1209293 -3.1209184 -3.1202442 -3.1201939 -0.6300802 -0.6003165 0.0076755 0.0325705 0.0841991 0.0845335 0.1560413 0.1633004 0.1730551 0.2862873 0.2944111 0.3227515 0.3356716 0.3372041 0.3893536 0.3913018 0.4617324 0.4892157 0.7527784 0.7805433 0.8406272 0.8804674 0.9236709 0.9998027 1.0077056 1.1574096 1.2053945 1.2115089 1.3379507 1.4600369 1.4695079 1.5135181 1.5803575 1.6591186 1.6806595 1.7614372 1.7794181 1.8306823 1.8514139 1.8954813 1.9305102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 507.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.50000 234 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5715847 -3.5708858 -3.5636748 -3.5629914 -3.5593032 -3.5575415 -3.1219019 -3.1217467 -3.1213211 -3.1213107 -3.1209440 -3.1209374 -3.1209269 -3.1209149 -3.1202554 -3.1201848 -0.6278952 -0.6027542 0.0124753 0.0276256 0.0837989 0.0843018 0.1560455 0.1640445 0.1735954 0.2864262 0.2945577 0.3227465 0.3358843 0.3382275 0.3887022 0.3918660 0.4596188 0.4876003 0.7615442 0.7803574 0.8417385 0.8786222 0.9226993 0.9987821 1.0053540 1.1604032 1.1976630 1.2019605 1.3426942 1.4562092 1.4765838 1.5196813 1.5703638 1.6535738 1.6940912 1.7939525 1.7961753 1.8153856 1.8285472 1.8598424 1.9747938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2079.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 528.175 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.00000 235 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715880 -3.5705527 -3.5640133 -3.5630004 -3.5592627 -3.5575857 -3.1218918 -3.1217506 -3.1213486 -3.1213270 -3.1209831 -3.1209749 -3.1209578 -3.1209398 -3.1202641 -3.1202181 -0.6516726 -0.5685215 -0.0245882 0.0762967 0.0860788 0.0997082 0.1305781 0.1546821 0.1598597 0.2820407 0.2854563 0.3056693 0.3196189 0.3253256 0.3861021 0.4429618 0.4774814 0.5056204 0.6603738 0.7598488 0.8372854 0.8849315 0.9221741 0.9550104 1.1792541 1.2454332 1.2625596 1.3283899 1.3801920 1.4147671 1.4166130 1.4881456 1.4905349 1.5630017 1.5903152 1.5972052 1.7942427 1.8197553 1.8354779 1.9955723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 538.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.06250 236 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715871 -3.5705523 -3.5640132 -3.5630007 -3.5592624 -3.5575856 -3.1218860 -3.1217625 -3.1213474 -3.1213250 -3.1209970 -3.1209622 -3.1209544 -3.1209374 -3.1202632 -3.1202187 -0.6510457 -0.5693857 -0.0237974 0.0740911 0.0868918 0.0987965 0.1318709 0.1553211 0.1599468 0.2821429 0.2858981 0.3062760 0.3196082 0.3254308 0.3863344 0.4371245 0.4821459 0.5040432 0.6622196 0.7611126 0.8382957 0.8866190 0.9223886 0.9548860 1.1763999 1.2237879 1.2786176 1.3130398 1.3777746 1.3931242 1.4441465 1.4879053 1.5090153 1.5575497 1.5906593 1.6115233 1.7841420 1.8240140 1.8402599 1.9693917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.12500 237 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715866 -3.5705511 -3.5640135 -3.5630003 -3.5592626 -3.5575817 -3.1218819 -3.1217530 -3.1213423 -3.1213232 -3.1209954 -3.1209562 -3.1209475 -3.1209338 -3.1202401 -3.1202029 -0.6491872 -0.5719178 -0.0214495 0.0689534 0.0880143 0.0965115 0.1352397 0.1569201 0.1603358 0.2824652 0.2870338 0.3081422 0.3195938 0.3257552 0.3870370 0.4257853 0.4884421 0.5008218 0.6682970 0.7647554 0.8409951 0.8910391 0.9229008 0.9551254 1.1627891 1.1968212 1.2872725 1.2906314 1.3604446 1.3868758 1.4598207 1.5180769 1.5274576 1.5546294 1.5981617 1.6439580 1.7562159 1.8365487 1.8571089 1.9154002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.18750 238 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715861 -3.5705509 -3.5640137 -3.5630003 -3.5592634 -3.5575807 -3.1218858 -3.1217572 -3.1213430 -3.1213212 -3.1209915 -3.1209677 -3.1209476 -3.1209270 -3.1202419 -3.1201962 -0.6461675 -0.5759400 -0.0176218 0.0622903 0.0884821 0.0936422 0.1397036 0.1583788 0.1616691 0.2829417 0.2884183 0.3113537 0.3195712 0.3262645 0.3882083 0.4145464 0.4858670 0.5011547 0.6796258 0.7704039 0.8447094 0.8958658 0.9233237 0.9576715 1.1326430 1.1751574 1.2758155 1.2855000 1.3336027 1.3915584 1.4737831 1.5281523 1.5562471 1.5626868 1.6276368 1.6835661 1.7252712 1.8524786 1.8553214 1.8955236 1.9971677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.25000 239 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715852 -3.5705505 -3.5640140 -3.5630004 -3.5592634 -3.5575808 -3.1218836 -3.1217654 -3.1213418 -3.1213197 -3.1209853 -3.1209713 -3.1209513 -3.1209297 -3.1202367 -3.1202049 -0.6421181 -0.5811643 -0.0124365 0.0546603 0.0882976 0.0907987 0.1444121 0.1589549 0.1641452 0.2835247 0.2896357 0.3156428 0.3195442 0.3269402 0.3898336 0.4054212 0.4772633 0.5016246 0.6964227 0.7775039 0.8489316 0.8976875 0.9227114 0.9653267 1.0944690 1.1573054 1.2579487 1.2887626 1.3053413 1.4009320 1.4888620 1.5170161 1.5847888 1.5936019 1.6472838 1.7091639 1.7323863 1.8110079 1.8819029 1.9254600 1.9756915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.31250 240 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715842 -3.5705503 -3.5640141 -3.5630019 -3.5592617 -3.5575805 -3.1218911 -3.1217649 -3.1213414 -3.1213244 -3.1209749 -3.1209675 -3.1209489 -3.1209328 -3.1202182 -3.1201992 -0.6372641 -0.5871840 -0.0060715 0.0463781 0.0877284 0.0883381 0.1487315 0.1591600 0.1667539 0.2841488 0.2905180 0.3194275 0.3202794 0.3277879 0.3918134 0.3992209 0.4676179 0.4991916 0.7173555 0.7851924 0.8534056 0.8952489 0.9196911 0.9787494 1.0564441 1.1453096 1.2330562 1.2741174 1.3056903 1.4138741 1.4999528 1.5030146 1.6095350 1.6313402 1.6388634 1.7291716 1.7513092 1.8117542 1.9091243 1.9393629 1.9612454 1.9989577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.37500 241 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715838 -3.5705503 -3.5640139 -3.5630016 -3.5592629 -3.5575805 -3.1218914 -3.1217592 -3.1213403 -3.1213229 -3.1209808 -3.1209578 -3.1209437 -3.1209299 -3.1202361 -3.1202033 -0.6320247 -0.5934045 0.0012175 0.0377224 0.0864664 0.0870685 0.1521819 0.1592609 0.1688843 0.2847111 0.2910371 0.3194632 0.3238329 0.3288866 0.3937075 0.3961868 0.4589038 0.4951004 0.7396194 0.7919957 0.8578552 0.8900292 0.9145269 0.9946825 1.0237015 1.1403974 1.2104669 1.2453255 1.3251443 1.4293681 1.4845428 1.5082089 1.5965894 1.6676513 1.6736659 1.7076785 1.7826710 1.8581017 1.8982262 1.9064354 1.9353491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.43750 242 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715829 -3.5705497 -3.5640138 -3.5630016 -3.5592624 -3.5575799 -3.1218956 -3.1217540 -3.1213296 -3.1213176 -3.1209717 -3.1209391 -3.1209277 -3.1209233 -3.1202416 -3.1201990 -0.6273224 -0.5987589 0.0089507 0.0291746 0.0853040 0.0865704 0.1544048 0.1593123 0.1702501 0.2851127 0.2913040 0.3194497 0.3257283 0.3300881 0.3941385 0.3964555 0.4527034 0.4914262 0.7587217 0.7958374 0.8616012 0.8844226 0.9096073 0.9995058 1.0094418 1.1401454 1.1971444 1.2206147 1.3428392 1.4447916 1.4701229 1.5049436 1.5868437 1.6699613 1.7096548 1.7311585 1.8112078 1.8514673 1.8683764 1.8879154 1.9222755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.50000 243 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715831 -3.5705497 -3.5640133 -3.5630016 -3.5592618 -3.5575793 -3.1218947 -3.1217558 -3.1213290 -3.1213203 -3.1209591 -3.1209382 -3.1209345 -3.1209206 -3.1202436 -3.1201937 -0.6251890 -0.6011208 0.0142220 0.0236309 0.0849111 0.0863859 0.1551717 0.1593303 0.1707204 0.2852588 0.2913849 0.3194473 0.3262481 0.3306284 0.3941071 0.3970524 0.4504232 0.4899548 0.7671271 0.7964083 0.8632246 0.8817977 0.9076125 0.9915018 1.0144914 1.1404348 1.1958401 1.2078505 1.3505086 1.4524466 1.4640983 1.4999674 1.5857456 1.6606869 1.7312588 1.7645111 1.8074318 1.8348319 1.8570876 1.8602926 1.9714164 1.9882833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.00000 244 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715109 -3.5701591 -3.5644084 -3.5630836 -3.5592076 -3.5576354 -3.1218531 -3.1217505 -3.1213339 -3.1213204 -3.1209826 -3.1209637 -3.1209616 -3.1209309 -3.1202518 -3.1202114 -0.6470341 -0.5683343 -0.0169410 0.0686012 0.0899406 0.1012031 0.1166853 0.1526597 0.1647710 0.2777154 0.2845971 0.2972187 0.3151008 0.3189163 0.3894053 0.4415416 0.4603687 0.5019633 0.6818889 0.7684590 0.8465145 0.8997298 0.9365856 0.9696411 1.1468055 1.2231930 1.2279761 1.3148519 1.3750587 1.4202564 1.4245000 1.4814205 1.5074114 1.6091819 1.6127446 1.6203273 1.7652111 1.8702285 1.8771909 1.9656875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.06250 245 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715111 -3.5701592 -3.5644091 -3.5630837 -3.5592079 -3.5576336 -3.1218535 -3.1217523 -3.1213216 -3.1213170 -3.1209893 -3.1209633 -3.1209501 -3.1209336 -3.1202434 -3.1202047 -0.6464306 -0.5691384 -0.0163912 0.0668782 0.0902642 0.1000331 0.1184368 0.1532896 0.1647939 0.2778335 0.2848925 0.2978548 0.3150894 0.3190055 0.3896889 0.4340881 0.4671591 0.5007070 0.6827415 0.7700181 0.8483499 0.9007520 0.9355529 0.9702398 1.1427068 1.2021494 1.2474315 1.3054566 1.3694441 1.3871085 1.4649315 1.4895747 1.5167239 1.5868477 1.6181448 1.6396619 1.7583676 1.8654163 1.8849476 1.9551105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.12500 246 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715110 -3.5701592 -3.5644092 -3.5630837 -3.5592084 -3.5576327 -3.1218532 -3.1217526 -3.1213213 -3.1213196 -3.1209998 -3.1209625 -3.1209490 -3.1209323 -3.1202337 -3.1201987 -0.6446421 -0.5714962 -0.0147381 0.0623483 0.0908253 0.0974695 0.1225988 0.1550051 0.1648605 0.2781749 0.2856062 0.2997840 0.3150715 0.3192704 0.3905424 0.4225160 0.4754999 0.4981459 0.6860105 0.7744129 0.8532238 0.9035387 0.9328336 0.9719884 1.1277512 1.1838314 1.2574472 1.2863261 1.3555227 1.3715458 1.4851392 1.5269883 1.5318441 1.5721138 1.6281085 1.6648529 1.7358954 1.8726221 1.8923791 1.9220388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.18750 247 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715106 -3.5701593 -3.5644098 -3.5630839 -3.5592091 -3.5576317 -3.1218635 -3.1217527 -3.1213251 -3.1213201 -3.1209969 -3.1209794 -3.1209588 -3.1209272 -3.1202357 -3.1201906 -0.6417376 -0.5752495 -0.0119795 0.0560851 0.0911098 0.0946096 0.1277077 0.1573729 0.1649827 0.2787367 0.2863767 0.3029216 0.3150415 0.3197228 0.3919618 0.4124108 0.4763027 0.4978655 0.6932519 0.7809990 0.8595571 0.9068126 0.9293373 0.9752485 1.1026277 1.1671626 1.2493599 1.2765277 1.3394012 1.3701799 1.4993683 1.5306272 1.5573774 1.5895956 1.6520530 1.6911909 1.7104573 1.8585178 1.8992982 1.9235017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.25000 248 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715102 -3.5701593 -3.5644098 -3.5630839 -3.5592091 -3.5576316 -3.1218649 -3.1217589 -3.1213251 -3.1213198 -3.1209809 -3.1209776 -3.1209543 -3.1209346 -3.1202240 -3.1202002 -0.6378451 -0.5801381 -0.0081244 0.0488190 0.0910096 0.0919421 0.1328737 0.1598666 0.1651895 0.2794838 0.2869519 0.3067507 0.3150122 0.3203764 0.3939017 0.4052027 0.4697082 0.4990897 0.7056003 0.7890100 0.8656018 0.9074817 0.9264168 0.9812935 1.0727005 1.1495370 1.2298184 1.2814760 1.3205775 1.3750248 1.5143805 1.5242226 1.5687704 1.6280697 1.6498844 1.7190510 1.7323217 1.8181009 1.9213124 1.9460989 1.9952591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.31250 249 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715094 -3.5701587 -3.5644096 -3.5630836 -3.5592075 -3.5576320 -3.1218608 -3.1217517 -3.1213263 -3.1213161 -3.1209848 -3.1209655 -3.1209426 -3.1209310 -3.1202158 -3.1201963 -0.6331823 -0.5857909 -0.0032110 0.0409885 0.0896878 0.0906650 0.1374997 0.1619639 0.1655685 0.2803647 0.2872619 0.3103729 0.3149853 0.3212504 0.3961505 0.4015372 0.4605903 0.4982516 0.7227684 0.7974025 0.8698892 0.9031861 0.9247985 0.9910507 1.0421119 1.1358961 1.2082443 1.2818820 1.3119169 1.3839356 1.5097315 1.5237878 1.5873403 1.6283380 1.6709132 1.7501160 1.7743139 1.7966410 1.9168982 1.9537152 1.9846720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.37500 250 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715087 -3.5701587 -3.5644094 -3.5630839 -3.5592086 -3.5576313 -3.1218614 -3.1217493 -3.1213264 -3.1213167 -3.1209821 -3.1209646 -3.1209398 -3.1209370 -3.1202283 -3.1201911 -0.6281507 -0.5916578 0.0026722 0.0328954 0.0879924 0.0902492 0.1411385 0.1632586 0.1662138 0.2812583 0.2872993 0.3129940 0.3149612 0.3222210 0.3980611 0.4015099 0.4516338 0.4954514 0.7428028 0.8042441 0.8709081 0.8967529 0.9237069 1.0008876 1.0171173 1.1273865 1.1928229 1.2566806 1.3317045 1.3964738 1.4925196 1.5112723 1.6052036 1.6383867 1.7115951 1.7340765 1.8184649 1.8278725 1.8724609 1.9345029 1.9786769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.43750 251 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715081 -3.5701581 -3.5644094 -3.5630840 -3.5592087 -3.5576313 -3.1218662 -3.1217468 -3.1213257 -3.1213135 -3.1209805 -3.1209622 -3.1209382 -3.1209331 -3.1202337 -3.1201935 -0.6236300 -0.5967346 0.0093887 0.0248074 0.0869420 0.0899314 0.1434617 0.1638062 0.1668909 0.2819730 0.2871915 0.3144167 0.3149405 0.3230013 0.3994634 0.4033856 0.4447746 0.4924843 0.7617555 0.8065954 0.8686517 0.8925359 0.9233814 0.9905516 1.0186350 1.1208656 1.1905638 1.2294300 1.3543023 1.4107278 1.4761951 1.4872271 1.6154608 1.6701483 1.7150006 1.7533069 1.8105641 1.8574153 1.8808835 1.9067092 1.9450886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.50000 252 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715081 -3.5701593 -3.5644101 -3.5630835 -3.5592080 -3.5576315 -3.1218755 -3.1217628 -3.1213209 -3.1213172 -3.1209908 -3.1209529 -3.1209410 -3.1209200 -3.1202389 -3.1201965 -0.6215737 -0.5989860 0.0159222 0.0178064 0.0865804 0.0898129 0.1442639 0.1639479 0.1671671 0.2822548 0.2871184 0.3148698 0.3149030 0.3232935 0.4000982 0.4044081 0.4420895 0.4912293 0.7710117 0.8054449 0.8671556 0.8912688 0.9235758 0.9833348 1.0230298 1.1175986 1.1977756 1.2122626 1.3650582 1.4189218 1.4694925 1.4729031 1.6205639 1.6796823 1.7282096 1.7567417 1.7951465 1.8629147 1.9004511 1.9012171 1.9499837 1.9586279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 526.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.00000 253 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713634 -3.5697182 -3.5648542 -3.5632392 -3.5591389 -3.5576987 -3.1218243 -3.1217361 -3.1213182 -3.1213137 -3.1209687 -3.1209671 -3.1209403 -3.1209247 -3.1202426 -3.1202035 -0.6413002 -0.5683677 -0.0073427 0.0599053 0.0930585 0.1018615 0.1028006 0.1501701 0.1709978 0.2698908 0.2833162 0.2927963 0.3094361 0.3122027 0.3930448 0.4367904 0.4441103 0.4981178 0.7038876 0.7769199 0.8502196 0.9232640 0.9599221 0.9791914 1.1200556 1.1979168 1.2005440 1.3069431 1.3550506 1.4170779 1.4321217 1.4645871 1.5489795 1.6360377 1.6539185 1.6666769 1.7390092 1.8877053 1.9145114 1.9583837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.06250 254 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713634 -3.5697184 -3.5648552 -3.5632402 -3.5591397 -3.5576973 -3.1218446 -3.1217431 -3.1213294 -3.1213208 -3.1209918 -3.1209732 -3.1209416 -3.1209285 -3.1202422 -3.1202024 -0.6407283 -0.5690958 -0.0071815 0.0583616 0.0931402 0.0997044 0.1059456 0.1507419 0.1709837 0.2700177 0.2834667 0.2933532 0.3094142 0.3122902 0.3933740 0.4272826 0.4537642 0.4970188 0.7033968 0.7788706 0.8526066 0.9235815 0.9567327 0.9818258 1.1139668 1.1835687 1.2174826 1.3014766 1.3481316 1.3842382 1.4579261 1.4926045 1.5514887 1.6077619 1.6665456 1.6797839 1.7335603 1.8835716 1.9214144 1.9578703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.12500 255 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713634 -3.5697195 -3.5648558 -3.5632403 -3.5591405 -3.5576968 -3.1218532 -3.1217575 -3.1213364 -3.1213306 -3.1210000 -3.1209840 -3.1209626 -3.1209311 -3.1202352 -3.1202023 -0.6390335 -0.5712327 -0.0066337 0.0542167 0.0933198 0.0975824 0.1106349 0.1523136 0.1709444 0.2704267 0.2838057 0.2949409 0.3093925 0.3125745 0.3943630 0.4165712 0.4640023 0.4945622 0.7030826 0.7840783 0.8588267 0.9245855 0.9501026 0.9870498 1.0968347 1.1751026 1.2266857 1.2873507 1.3387618 1.3590739 1.4807778 1.5428456 1.5548067 1.5826506 1.6758443 1.6992315 1.7172548 1.8900769 1.9133611 1.9601585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.18750 256 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713632 -3.5697196 -3.5648560 -3.5632408 -3.5591416 -3.5576965 -3.1218538 -3.1217574 -3.1213353 -3.1213228 -3.1209984 -3.1209889 -3.1209622 -3.1209373 -3.1202349 -3.1202134 -0.6362835 -0.5746430 -0.0055417 0.0484043 0.0934055 0.0956784 0.1159990 0.1545307 0.1708652 0.2711492 0.2840879 0.2973079 0.3093644 0.3130670 0.3959670 0.4085350 0.4680933 0.4935227 0.7053917 0.7913456 0.8660940 0.9264722 0.9428908 0.9927815 1.0739209 1.1662229 1.2195809 1.2771297 1.3354885 1.3489102 1.4951135 1.5502919 1.5579772 1.6143866 1.6865276 1.7006479 1.7166229 1.8796627 1.9150293 1.9727943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.20833 0.25000 257 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713625 -3.5697191 -3.5648560 -3.5632402 -3.5591411 -3.5576961 -3.1218521 -3.1217553 -3.1213328 -3.1213220 -3.1209860 -3.1209767 -3.1209516 -3.1209331 -3.1202215 -3.1202027 -0.6326011 -0.5791016 -0.0037114 0.0416813 0.0927421 0.0945982 0.1213628 0.1569796 0.1707246 0.2721952 0.2841333 0.2998987 0.3093333 0.3137701 0.3980305 0.4041648 0.4641940 0.4950274 0.7124050 0.7996023 0.8702771 0.9294778 0.9365997 0.9988263 1.0500737 1.1513747 1.2025582 1.2809913 1.3282085 1.3498420 1.4999533 1.5425891 1.5622072 1.6635400 1.6657383 1.7252584 1.7472461 1.8455695 1.9255435 1.9886282 1.9989945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2224.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.31250 258 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713624 -3.5697192 -3.5648555 -3.5632396 -3.5591394 -3.5576963 -3.1218460 -3.1217522 -3.1213354 -3.1213185 -3.1209891 -3.1209732 -3.1209394 -3.1209366 -3.1202169 -3.1201967 -0.6281951 -0.5842820 -0.0009911 0.0345588 0.0912645 0.0945129 0.1261436 0.1592981 0.1705077 0.2735147 0.2838599 0.3020820 0.3093110 0.3145830 0.4001552 0.4040042 0.4561134 0.4957764 0.7248590 0.8073980 0.8682993 0.9300305 0.9356838 1.0039187 1.0292645 1.1343098 1.1870474 1.2848387 1.3236005 1.3560141 1.4949550 1.5379523 1.5658504 1.6510515 1.7134276 1.7562447 1.7835634 1.8245059 1.8880378 1.9901743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.37500 259 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713622 -3.5697192 -3.5648554 -3.5632395 -3.5591400 -3.5576962 -3.1218461 -3.1217528 -3.1213322 -3.1213231 -3.1209923 -3.1209719 -3.1209429 -3.1209324 -3.1202288 -3.1201945 -0.6234439 -0.5896881 0.0026740 0.0274429 0.0899493 0.0945876 0.1298898 0.1612152 0.1702272 0.2749771 0.2832431 0.3035433 0.3092859 0.3153054 0.4027202 0.4068389 0.4470321 0.4945457 0.7418537 0.8113809 0.8623551 0.9263778 0.9407998 0.9969695 1.0245722 1.1171245 1.1822006 1.2652888 1.3420698 1.3669184 1.4732290 1.5224561 1.5877443 1.6550662 1.7556560 1.7734805 1.7921054 1.8391736 1.8587005 1.9706005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.43750 260 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713621 -3.5697195 -3.5648558 -3.5632405 -3.5591402 -3.5576963 -3.1218565 -3.1217573 -3.1213388 -3.1213288 -3.1209999 -3.1209747 -3.1209423 -3.1209383 -3.1202299 -3.1202028 -0.6191710 -0.5943981 0.0071162 0.0208106 0.0890887 0.0946488 0.1322708 0.1625069 0.1699529 0.2763069 0.2824674 0.3043139 0.3092655 0.3157695 0.4053680 0.4107441 0.4390559 0.4925732 0.7606678 0.8066017 0.8590759 0.9229304 0.9458745 0.9830633 1.0323212 1.1015996 1.1908483 1.2377677 1.3677656 1.3803555 1.4491180 1.4962734 1.6252394 1.6629119 1.7520689 1.7647976 1.8145409 1.8489737 1.8949026 1.9407409 1.9762988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 986.493 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.134 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.20833 0.50000 261 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713639 -3.5697203 -3.5648546 -3.5632409 -3.5591403 -3.5576977 -3.1218606 -3.1217623 -3.1213381 -3.1213309 -3.1209979 -3.1209864 -3.1209546 -3.1209467 -3.1202372 -3.1202170 -0.6172214 -0.5965009 0.0104571 0.0167152 0.0887904 0.0946653 0.1330869 0.1629737 0.1698366 0.2769066 0.2820479 0.3045434 0.3092591 0.3159297 0.4064587 0.4130318 0.4353963 0.4916345 0.7722590 0.7992230 0.8590235 0.9212999 0.9484035 0.9769092 1.0369308 1.0945240 1.2057781 1.2163901 1.3842486 1.3854286 1.4366193 1.4827216 1.6550351 1.6585769 1.7425812 1.7470740 1.8369785 1.8706976 1.9067039 1.9299855 1.9516167 1.9782328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.00000 262 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5711468 -3.5692372 -3.5653439 -3.5634649 -3.5590590 -3.5577750 -3.1218387 -3.1217615 -3.1213400 -3.1213392 -3.1209918 -3.1209740 -3.1209363 -3.1209273 -3.1202571 -3.1202175 -0.6346455 -0.5688068 0.0039760 0.0507310 0.0815618 0.1008871 0.1046606 0.1472128 0.1783892 0.2615319 0.2815478 0.2891871 0.3027980 0.3056971 0.3965374 0.4298844 0.4302311 0.4934834 0.7261539 0.7860117 0.8532125 0.9414379 0.9785926 0.9969663 1.0978768 1.1747060 1.1808920 1.3103237 1.3300873 1.4002076 1.4443475 1.4549226 1.5998464 1.6587504 1.6775601 1.7226685 1.7365980 1.8544073 1.9398536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.06250 263 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711462 -3.5692375 -3.5653442 -3.5634655 -3.5590591 -3.5577734 -3.1218523 -3.1217679 -3.1213431 -3.1213368 -3.1209995 -3.1209813 -3.1209340 -3.1209265 -3.1202445 -3.1202167 -0.6341137 -0.5694433 0.0034659 0.0493087 0.0827408 0.1007074 0.1052381 0.1477108 0.1783545 0.2616581 0.2815827 0.2895761 0.3027802 0.3058126 0.3968701 0.4189694 0.4422334 0.4925420 0.7239596 0.7884144 0.8559962 0.9404019 0.9752136 1.0004484 1.0900803 1.1719626 1.1904094 1.3062998 1.3231331 1.3834917 1.4346212 1.5028004 1.5970941 1.6231584 1.7102412 1.7201599 1.7348873 1.8610525 1.9358870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.12500 264 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711456 -3.5692372 -3.5653439 -3.5634658 -3.5590595 -3.5577725 -3.1218420 -3.1217649 -3.1213457 -3.1213424 -3.1209910 -3.1209816 -3.1209389 -3.1209297 -3.1202410 -3.1201983 -0.6325389 -0.5713153 0.0021832 0.0455118 0.0856652 0.0999481 0.1071740 0.1490832 0.1782474 0.2620666 0.2816175 0.2906145 0.3027662 0.3061577 0.3977870 0.4103738 0.4534996 0.4902404 0.7194756 0.7942733 0.8627902 0.9378424 0.9691117 1.0071722 1.0720763 1.1739661 1.1976478 1.2938528 1.3174731 1.3538235 1.4555603 1.5593250 1.5777274 1.6016338 1.7092903 1.7308736 1.7437341 1.8791389 1.9272859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.18750 265 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711461 -3.5692377 -3.5653439 -3.5634660 -3.5590599 -3.5577729 -3.1218459 -3.1217655 -3.1213501 -3.1213420 -3.1210008 -3.1209911 -3.1209407 -3.1209328 -3.1202383 -3.1202042 -0.6299865 -0.5743140 0.0006975 0.0402097 0.0891097 0.0987644 0.1102891 0.1510235 0.1780675 0.2628257 0.2814676 0.2920190 0.3027381 0.3067023 0.3989446 0.4055407 0.4606128 0.4885283 0.7164602 0.8016292 0.8689165 0.9360361 0.9637278 1.0138926 1.0518371 1.1728966 1.1924367 1.2840139 1.3218605 1.3364136 1.4713011 1.5537723 1.5761747 1.6340949 1.7056831 1.7271121 1.7609569 1.9049847 1.9105758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 535.176 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.25000 266 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711464 -3.5692390 -3.5653447 -3.5634662 -3.5590617 -3.5577728 -3.1218566 -3.1217776 -3.1213792 -3.1213484 -3.1210182 -3.1209913 -3.1209732 -3.1209441 -3.1202401 -3.1202200 -0.6265742 -0.5782532 -0.0003863 0.0341381 0.0918638 0.0978470 0.1140188 0.1531652 0.1778145 0.2639773 0.2809757 0.2934073 0.3027072 0.3073416 0.3999936 0.4053089 0.4602558 0.4897146 0.7177593 0.8091792 0.8684931 0.9386897 0.9598900 1.0165492 1.0362237 1.1578988 1.1839048 1.2871623 1.3282469 1.3294450 1.4714846 1.5500547 1.5593912 1.6943348 1.6982607 1.7269594 1.7892163 1.8824968 1.9065626 1.9877214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.31250 267 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711460 -3.5692390 -3.5653441 -3.5634653 -3.5590590 -3.5577728 -3.1218465 -3.1217702 -3.1213505 -3.1213369 -3.1210030 -3.1209868 -3.1209440 -3.1209397 -3.1202233 -3.1202047 -0.6224982 -0.5828566 -0.0006403 0.0278950 0.0927646 0.0982177 0.1177354 0.1551914 0.1775251 0.2655255 0.2800748 0.2944987 0.3026900 0.3079497 0.4025732 0.4078986 0.4541264 0.4918524 0.7248407 0.8145125 0.8615435 0.9458753 0.9571771 1.0055373 1.0361008 1.1343384 1.1803995 1.2909645 1.3263870 1.3388306 1.4663236 1.5334700 1.5619217 1.6879689 1.7412439 1.7531827 1.8222465 1.8513626 1.8751247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.37500 268 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711466 -3.5692391 -3.5653443 -3.5634653 -3.5590591 -3.5577728 -3.1218543 -3.1217727 -3.1213577 -3.1213348 -3.1210095 -3.1209823 -3.1209467 -3.1209329 -3.1202323 -3.1202019 -0.6181084 -0.5876940 0.0000694 0.0220626 0.0922977 0.0994487 0.1208467 0.1568293 0.1772312 0.2673204 0.2787631 0.2952146 0.3026717 0.3083771 0.4071843 0.4117140 0.4456270 0.4924424 0.7377149 0.8114078 0.8567878 0.9514297 0.9565334 0.9908780 1.0436695 1.1102966 1.1855232 1.2743812 1.3344787 1.3609871 1.4460367 1.5334248 1.5588260 1.6897551 1.7672550 1.7814744 1.8220611 1.8340008 1.8906749 1.9853518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.25000 0.43750 269 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711469 -3.5692392 -3.5653438 -3.5634665 -3.5590598 -3.5577730 -3.1218652 -3.1217731 -3.1213602 -3.1213369 -3.1210064 -3.1209944 -3.1209485 -3.1209410 -3.1202368 -3.1202113 -0.6141586 -0.5919433 0.0014172 0.0174578 0.0917301 0.1004030 0.1228963 0.1578937 0.1770102 0.2690302 0.2773392 0.2955936 0.3026580 0.3086176 0.4113250 0.4172812 0.4366688 0.4917795 0.7550141 0.7969667 0.8589320 0.9476939 0.9622865 0.9804727 1.0542731 1.0889359 1.2000162 1.2481635 1.3475021 1.3891087 1.4200497 1.5086723 1.5907791 1.6791192 1.7629395 1.7997765 1.8148961 1.8679922 1.9035312 1.9683649 1.9894274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 330.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.25000 0.50000 270 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5711474 -3.5692395 -3.5653431 -3.5634662 -3.5590588 -3.5577743 -3.1218493 -3.1217641 -3.1213400 -3.1213334 -3.1210085 -3.1209976 -3.1209490 -3.1209303 -3.1202257 -3.1202184 -0.6123511 -0.5938559 0.0022327 0.0155258 0.0915090 0.1007405 0.1236109 0.1582670 0.1769297 0.2698478 0.2766168 0.2957109 0.3026614 0.3087012 0.4127368 0.4223679 0.4306285 0.4913048 0.7704154 0.7817992 0.8610498 0.9450053 0.9655742 0.9763162 1.0641893 1.0752569 1.2211498 1.2226882 1.3560967 1.4043668 1.4066170 1.4929996 1.6198444 1.6561994 1.7609258 1.7948719 1.8421864 1.8781859 1.8936495 1.9650184 1.9897837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 336.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.00000 271 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5708629 -3.5687240 -3.5658663 -3.5637556 -3.5589685 -3.5578618 -3.1218347 -3.1217674 -3.1213485 -3.1213346 -3.1210306 -3.1209896 -3.1209393 -3.1209270 -3.1202592 -3.1202427 -0.6272824 -0.5698478 0.0165374 0.0418960 0.0649984 0.1049119 0.1068888 0.1438371 0.1867804 0.2542375 0.2792699 0.2844304 0.2955188 0.2996388 0.3988010 0.4180771 0.4245924 0.4878844 0.7486568 0.7964111 0.8575041 0.9528986 0.9677763 1.0392919 1.0763517 1.1622193 1.1655895 1.3086594 1.3286713 1.3718677 1.4565461 1.4601712 1.6325690 1.6773970 1.6861891 1.7720007 1.7738640 1.8270805 1.9445667 1.9825050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 326.231 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.06250 272 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708622 -3.5687231 -3.5658663 -3.5637558 -3.5589677 -3.5578599 -3.1218419 -3.1217667 -3.1213568 -3.1213334 -3.1209971 -3.1209729 -3.1209403 -3.1209220 -3.1202467 -3.1202220 -0.6268004 -0.5703798 0.0146632 0.0406518 0.0674852 0.1043178 0.1077151 0.1442543 0.1867268 0.2543529 0.2792180 0.2846239 0.2955077 0.2997626 0.3987946 0.4121436 0.4328243 0.4871561 0.7444846 0.7992242 0.8606221 0.9504098 0.9674324 1.0392962 1.0706720 1.1676897 1.1686363 1.3000545 1.3263709 1.3751683 1.4187812 1.5164713 1.6053485 1.6587549 1.7208420 1.7585067 1.7880822 1.8365681 1.9365637 1.9818714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 333.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.12500 273 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708630 -3.5687241 -3.5658667 -3.5637569 -3.5589681 -3.5578605 -3.1218419 -3.1217765 -3.1213612 -3.1213532 -3.1210048 -3.1209951 -3.1209382 -3.1209284 -3.1202411 -3.1202072 -0.6253753 -0.5719506 0.0101859 0.0372621 0.0736014 0.1031117 0.1095220 0.1453991 0.1865694 0.2547234 0.2789810 0.2851118 0.2954826 0.3000793 0.3984216 0.4076378 0.4440283 0.4852460 0.7356669 0.8052412 0.8671566 0.9451190 0.9665935 1.0372309 1.0607904 1.1708652 1.1801122 1.2900712 1.3196098 1.3542761 1.4273157 1.5628199 1.5819148 1.6344900 1.7342034 1.7702058 1.8003304 1.8553367 1.9320911 1.9775849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 330.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.18750 274 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708630 -3.5687242 -3.5658667 -3.5637573 -3.5589686 -3.5578603 -3.1218414 -3.1217776 -3.1213679 -3.1213614 -3.1210098 -3.1210033 -3.1209495 -3.1209337 -3.1202319 -3.1202092 -0.6230687 -0.5744763 0.0050340 0.0324189 0.0811229 0.1017016 0.1117452 0.1470267 0.1863230 0.2554407 0.2784191 0.2857539 0.2954538 0.3005130 0.3980572 0.4072952 0.4533308 0.4833372 0.7274834 0.8119071 0.8697435 0.9428728 0.9659607 1.0277740 1.0579428 1.1629757 1.1913069 1.2911556 1.3125453 1.3357010 1.4429405 1.5398157 1.5940923 1.6523464 1.7427815 1.7596429 1.8168925 1.8838025 1.9348668 1.9723595 1.9769657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.25000 275 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708640 -3.5687249 -3.5658663 -3.5637564 -3.5589693 -3.5578599 -3.1218359 -3.1217768 -3.1213683 -3.1213590 -3.1210126 -3.1209981 -3.1209469 -3.1209411 -3.1202362 -3.1202216 -0.6199917 -0.5778130 0.0004716 0.0268281 0.0883774 0.1004918 0.1139380 0.1488383 0.1860128 0.2565695 0.2773969 0.2863866 0.2954336 0.3009391 0.3997425 0.4093512 0.4569327 0.4838229 0.7231883 0.8175338 0.8636562 0.9474463 0.9665473 1.0136669 1.0606419 1.1460663 1.1959213 1.2992894 1.3142100 1.3288299 1.4409151 1.5453920 1.5558087 1.7193655 1.7293960 1.7549752 1.8368801 1.8762092 1.9303251 1.9643066 1.9902992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1245.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 337.247 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.29167 0.31250 276 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708640 -3.5687251 -3.5658672 -3.5637561 -3.5589679 -3.5578599 -3.1218513 -3.1217834 -3.1213732 -3.1213650 -3.1210155 -3.1210049 -3.1209464 -3.1209328 -3.1202354 -3.1202080 -0.6163262 -0.5817411 -0.0029014 0.0212054 0.0936135 0.1005831 0.1157225 0.1505640 0.1856739 0.2581071 0.2758929 0.2868940 0.2954068 0.3012686 0.4042624 0.4125134 0.4538201 0.4868109 0.7246153 0.8170619 0.8562424 0.9546950 0.9683450 0.9992877 1.0641061 1.1273280 1.1981512 1.2996581 1.3192464 1.3382936 1.4346648 1.5265294 1.5580624 1.7046223 1.7614518 1.7793307 1.8324199 1.8736725 1.9172669 1.9815659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 363.817 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.29167 0.37500 277 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708637 -3.5687253 -3.5658663 -3.5637564 -3.5589674 -3.5578600 -3.1218513 -3.1217830 -3.1213740 -3.1213702 -3.1210182 -3.1209958 -3.1209373 -3.1209274 -3.1202315 -3.1202091 -0.6123876 -0.5859040 -0.0049387 0.0162692 0.0950083 0.1034305 0.1168649 0.1519762 0.1853716 0.2599392 0.2740102 0.2872479 0.2953884 0.3014894 0.4108790 0.4162129 0.4470586 0.4892523 0.7324161 0.8042292 0.8577759 0.9608428 0.9673385 0.9883753 1.0664885 1.1122323 1.2055246 1.2856187 1.3189063 1.3693660 1.4203543 1.5260810 1.5504850 1.6917730 1.7556815 1.7978342 1.8641563 1.8752443 1.9138151 1.9725865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 367.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.29167 0.43750 278 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5708643 -3.5687254 -3.5658661 -3.5637565 -3.5589680 -3.5578604 -3.1218603 -3.1217813 -3.1213717 -3.1213596 -3.1210163 -3.1210049 -3.1209442 -3.1209383 -3.1202427 -3.1202168 -0.6088457 -0.5895968 -0.0058460 0.0127820 0.0948433 0.1064304 0.1173523 0.1529004 0.1851585 0.2616911 0.2721799 0.2874563 0.2953796 0.3016124 0.4167671 0.4213214 0.4388762 0.4901396 0.7460516 0.7845816 0.8638076 0.9587445 0.9684010 0.9830945 1.0670780 1.1037768 1.2196294 1.2632639 1.3265880 1.3928568 1.4066203 1.5195182 1.5587889 1.6605282 1.7733368 1.8083680 1.8601026 1.8797896 1.9197611 1.9785603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 515.891 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.29167 0.50000 279 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5708648 -3.5687258 -3.5658672 -3.5637571 -3.5589684 -3.5578620 -3.1218646 -3.1217876 -3.1213745 -3.1213734 -3.1210313 -3.1210136 -3.1209594 -3.1209395 -3.1202403 -3.1202358 -0.6072211 -0.5912748 -0.0060627 0.0114987 0.0947033 0.1075977 0.1174439 0.1532197 0.1850762 0.2625082 0.2713186 0.2875185 0.2953695 0.3016487 0.4184384 0.4277062 0.4319403 0.4902442 0.7628102 0.7654922 0.8668731 0.9548933 0.9718554 0.9804596 1.0668680 1.1014232 1.2350348 1.2446534 1.3334545 1.3811118 1.4235378 1.5027055 1.5837715 1.6320918 1.8056332 1.8058053 1.8515076 1.8517658 1.9510644 1.9863110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 381.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.00000 280 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5705175 -3.5681855 -3.5664134 -3.5641075 -3.5588678 -3.5579552 -3.1218439 -3.1217681 -3.1213748 -3.1213689 -3.1210090 -3.1209980 -3.1209454 -3.1209192 -3.1202447 -3.1202344 -0.6194585 -0.5716812 0.0270827 0.0369657 0.0496743 0.1078912 0.1095400 0.1401330 0.1959465 0.2482986 0.2765211 0.2787274 0.2880480 0.2935171 0.3981175 0.4086956 0.4232289 0.4813114 0.7713188 0.8084283 0.8630968 0.9508542 0.9582622 1.0531035 1.0748256 1.1537942 1.1647531 1.2988861 1.3339928 1.3676105 1.4643378 1.4789492 1.6170526 1.6842535 1.7326089 1.7707288 1.8140571 1.8506722 1.9190072 1.9283971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 381.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.06250 281 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705181 -3.5681857 -3.5664134 -3.5641074 -3.5588676 -3.5579575 -3.1218464 -3.1217655 -3.1213742 -3.1213514 -3.1210224 -3.1209968 -3.1209391 -3.1209294 -3.1202591 -3.1202270 -0.6190378 -0.5721008 0.0227694 0.0345750 0.0555883 0.1070802 0.1106777 0.1404648 0.1958850 0.2484143 0.2763926 0.2787492 0.2880350 0.2935894 0.3971507 0.4082322 0.4276250 0.4808398 0.7650730 0.8114346 0.8662119 0.9504059 0.9557664 1.0469907 1.0790309 1.1523305 1.1728342 1.2886500 1.3466183 1.3649649 1.4223662 1.5326224 1.5862213 1.6928360 1.7383112 1.7750384 1.8250345 1.8531800 1.9118625 1.9241388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 381.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.12500 282 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705186 -3.5681865 -3.5664140 -3.5641078 -3.5588671 -3.5579574 -3.1218548 -3.1217764 -3.1213872 -3.1213482 -3.1210127 -3.1209851 -3.1209452 -3.1209304 -3.1202479 -3.1202093 -0.6177940 -0.5733395 0.0142676 0.0304758 0.0660535 0.1057964 0.1128060 0.1413792 0.1956968 0.2487823 0.2759399 0.2788336 0.2879958 0.2937768 0.3958339 0.4087015 0.4369709 0.4795493 0.7522169 0.8168970 0.8705201 0.9476930 0.9544883 1.0347580 1.0859250 1.1490224 1.1900552 1.2802936 1.3486744 1.3562541 1.4069798 1.5428893 1.5981532 1.6584677 1.7761577 1.7932757 1.8343125 1.8603289 1.8935382 1.9280451 1.9873839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 381.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.18750 283 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705193 -3.5681864 -3.5664139 -3.5641079 -3.5588674 -3.5579574 -3.1218530 -3.1217782 -3.1213872 -3.1213540 -3.1210119 -3.1209986 -3.1209420 -3.1209293 -3.1202422 -3.1202113 -0.6157858 -0.5753417 0.0057758 0.0252675 0.0768233 0.1044250 0.1152116 0.1426870 0.1954118 0.2494703 0.2750309 0.2789571 0.2879512 0.2940069 0.3965321 0.4105497 0.4469294 0.4780439 0.7393957 0.8219303 0.8669394 0.9481714 0.9577794 1.0214711 1.0908198 1.1412630 1.2082108 1.2863379 1.3248640 1.3520248 1.4162869 1.5166879 1.6091879 1.6705768 1.7883168 1.7936954 1.8557225 1.8678987 1.8942264 1.9280118 1.9583839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 795.008 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.33333 0.25000 284 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705193 -3.5681868 -3.5664142 -3.5641069 -3.5588687 -3.5579570 -3.1218409 -3.1217784 -3.1213767 -3.1213628 -3.1210190 -3.1210097 -3.1209504 -3.1209356 -3.1202345 -3.1202295 -0.6131158 -0.5780070 -0.0014479 0.0194749 0.0867005 0.1032046 0.1173387 0.1441744 0.1950657 0.2505332 0.2735835 0.2791030 0.2879115 0.2942262 0.4000893 0.4133685 0.4537405 0.4780443 0.7299627 0.8229492 0.8578181 0.9511318 0.9658875 1.0087511 1.0911218 1.1321991 1.2198033 1.3057705 1.3117980 1.3461546 1.4118499 1.5220169 1.5646735 1.7372754 1.7491548 1.8038577 1.8360568 1.8935357 1.9087626 1.9301832 1.9782212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 388.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.31250 285 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705197 -3.5681872 -3.5664139 -3.5641062 -3.5588661 -3.5579569 -3.1218416 -3.1217847 -3.1213788 -3.1213713 -3.1210220 -3.1209995 -3.1209467 -3.1209297 -3.1202325 -3.1202071 -0.6099477 -0.5811722 -0.0069939 0.0138364 0.0946655 0.1028290 0.1186698 0.1456473 0.1947050 0.2519867 0.2716639 0.2792321 0.2878760 0.2944086 0.4061955 0.4167725 0.4543106 0.4812105 0.7258673 0.8120396 0.8566045 0.9542993 0.9728429 0.9973437 1.0858159 1.1279520 1.2266702 1.3030730 1.3349262 1.3399771 1.4051629 1.5244961 1.5450270 1.7109509 1.7556628 1.8231361 1.8321154 1.9059412 1.9271404 1.9375737 1.9809061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 363.817 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.37500 286 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705200 -3.5681869 -3.5664138 -3.5641067 -3.5588667 -3.5579573 -3.1218341 -3.1217824 -3.1213749 -3.1213675 -3.1210252 -3.1210107 -3.1209389 -3.1209343 -3.1202307 -3.1202127 -0.6065575 -0.5845626 -0.0107788 0.0090832 0.0981614 0.1057445 0.1188191 0.1469098 0.1943945 0.2536773 0.2694765 0.2793231 0.2878442 0.2945580 0.4137955 0.4202784 0.4502895 0.4852015 0.7281557 0.7925742 0.8632635 0.9587828 0.9710392 0.9890442 1.0789550 1.1287211 1.2370016 1.2952051 1.3227765 1.3765199 1.3976908 1.5132922 1.5482717 1.6787316 1.7297067 1.8434178 1.8662456 1.9133360 1.9178902 1.9442226 1.9624855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 348.126 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.33333 0.43750 287 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5705203 -3.5681864 -3.5664138 -3.5641068 -3.5588675 -3.5579580 -3.1218338 -3.1217780 -3.1213764 -3.1213651 -3.1210280 -3.1210185 -3.1209487 -3.1209409 -3.1202436 -3.1202221 -0.6035156 -0.5876057 -0.0129120 0.0058790 0.0983994 0.1107306 0.1175713 0.1477740 0.1941831 0.2552606 0.2675272 0.2793818 0.2878254 0.2946627 0.4208970 0.4235154 0.4447112 0.4876711 0.7367164 0.7721469 0.8707518 0.9625741 0.9661307 0.9820667 1.0745918 1.1311934 1.2513938 1.2839142 1.3183440 1.3767231 1.4156688 1.5236982 1.5364786 1.6368782 1.7439546 1.8401194 1.8554184 1.9040603 1.9253543 1.9623341 1.9810222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 367.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.33333 0.50000 288 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5705204 -3.5681872 -3.5664143 -3.5641065 -3.5588666 -3.5579590 -3.1218408 -3.1217810 -3.1213675 -3.1213598 -3.1210325 -3.1210198 -3.1209425 -3.1209393 -3.1202346 -3.1202294 -0.6021186 -0.5890034 -0.0135893 0.0047420 0.0983292 0.1146784 0.1150178 0.1480806 0.1941101 0.2559816 0.2666759 0.2794012 0.2878145 0.2946997 0.4231718 0.4263578 0.4413359 0.4884192 0.7466188 0.7581277 0.8740828 0.9592025 0.9728426 0.9747196 1.0732538 1.1324311 1.2614203 1.2751433 1.3208831 1.3636076 1.4370396 1.5091537 1.5547012 1.6084850 1.7713272 1.8058640 1.8592453 1.9033290 1.9261054 1.9613182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 363.817 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.00000 289 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701171 -3.5676324 -3.5669761 -3.5645121 -3.5587593 -3.5580605 -3.1218414 -3.1217753 -3.1213797 -3.1213743 -3.1210133 -3.1210070 -3.1209465 -3.1209167 -3.1202493 -3.1202382 -0.6114503 -0.5744696 0.0238849 0.0366829 0.0478471 0.1085426 0.1126138 0.1362164 0.2056302 0.2437046 0.2730847 0.2732426 0.2811500 0.2868505 0.3951357 0.4015391 0.4266635 0.4738719 0.7938904 0.8220194 0.8688468 0.9315513 0.9579718 1.0289150 1.0982351 1.1448030 1.1760885 1.3010599 1.3128871 1.4120089 1.4765392 1.5003394 1.5922086 1.6716610 1.7318431 1.7621870 1.8434153 1.8569607 1.9168701 1.9466020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 361.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.37500 0.06250 290 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701182 -3.5676334 -3.5669758 -3.5645124 -3.5587592 -3.5580630 -3.1218331 -3.1217803 -3.1213837 -3.1213666 -3.1210276 -3.1209999 -3.1209449 -3.1209374 -3.1202592 -3.1202331 -0.6111020 -0.5747685 0.0209077 0.0307788 0.0556608 0.1083505 0.1133754 0.1364681 0.2055590 0.2438265 0.2728677 0.2731961 0.2811080 0.2868735 0.3940343 0.4039720 0.4287616 0.4736725 0.7857534 0.8248179 0.8709075 0.9320317 0.9554266 1.0298992 1.0980818 1.1425167 1.1829988 1.2912667 1.3299786 1.4051986 1.4382680 1.5505016 1.5620485 1.6992294 1.7202108 1.7681238 1.8475399 1.8649140 1.9017807 1.9437822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 435.654 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.37500 0.12500 291 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701184 -3.5676332 -3.5669765 -3.5645121 -3.5587586 -3.5580626 -3.1218343 -3.1217884 -3.1213807 -3.1213559 -3.1210198 -3.1209961 -3.1209459 -3.1209335 -3.1202401 -3.1202130 -0.6100742 -0.5756556 0.0128483 0.0242134 0.0674048 0.1077577 0.1154656 0.1371720 0.2053580 0.2442167 0.2723761 0.2728979 0.2809981 0.2869728 0.3938348 0.4080774 0.4347783 0.4731280 0.7694856 0.8288425 0.8698891 0.9335324 0.9558326 1.0267669 1.1032858 1.1327976 1.2020683 1.2876759 1.3487169 1.3801986 1.4188117 1.5177863 1.6154798 1.6704376 1.7619381 1.7850651 1.8502919 1.8738187 1.8811848 1.9212528 1.9806776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 385.988 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.18750 292 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701185 -3.5676331 -3.5669764 -3.5645118 -3.5587590 -3.5580623 -3.1218341 -3.1217889 -3.1213795 -3.1213581 -3.1210184 -3.1210107 -3.1209377 -3.1209325 -3.1202348 -3.1202291 -0.6084205 -0.5770991 0.0035965 0.0179957 0.0789098 0.1068913 0.1182408 0.1381835 0.2050561 0.2448999 0.2714268 0.2724676 0.2808734 0.2871094 0.3963180 0.4120986 0.4432740 0.4724782 0.7527230 0.8300068 0.8611409 0.9360822 0.9654293 1.0174798 1.1090198 1.1237959 1.2247666 1.2946143 1.3369417 1.3771842 1.4105764 1.4904173 1.6191178 1.6880454 1.7777354 1.8149052 1.8293931 1.8779955 1.8812031 1.9010465 1.9811630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 374.510 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.25000 293 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701187 -3.5676334 -3.5669768 -3.5645117 -3.5587592 -3.5580615 -3.1218384 -3.1217899 -3.1213790 -3.1213601 -3.1210180 -3.1210086 -3.1209418 -3.1209359 -3.1202369 -3.1202279 -0.6062329 -0.5790403 -0.0046517 0.0116312 0.0892851 0.1060239 0.1208715 0.1393766 0.2046943 0.2459070 0.2698562 0.2721164 0.2807634 0.2872755 0.4014970 0.4160224 0.4513559 0.4726844 0.7387914 0.8202066 0.8574566 0.9393796 0.9763814 1.0070992 1.0984044 1.1314989 1.2410670 1.3122956 1.3236758 1.3801143 1.3935053 1.4954490 1.5735791 1.7407298 1.7642504 1.7942302 1.8126269 1.8833445 1.9031756 1.9319946 1.9996323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 379.095 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.31250 294 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701196 -3.5676335 -3.5669762 -3.5645116 -3.5587582 -3.5580620 -3.1218392 -3.1217896 -3.1213803 -3.1213615 -3.1210205 -3.1210116 -3.1209433 -3.1209270 -3.1202325 -3.1202073 -0.6036536 -0.5813746 -0.0112267 0.0056731 0.0977526 0.1057104 0.1226387 0.1406637 0.2043370 0.2472098 0.2678281 0.2718426 0.2806845 0.2874552 0.4086291 0.4198860 0.4551963 0.4756870 0.7296326 0.8004421 0.8629655 0.9434506 0.9788589 0.9988183 1.0892609 1.1391624 1.2500262 1.3184345 1.3417943 1.3702153 1.3858740 1.5134636 1.5375389 1.7187696 1.7331699 1.7820901 1.8565371 1.8867970 1.9193949 1.9380861 1.9889870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 372.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.37500 295 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701200 -3.5676337 -3.5669762 -3.5645119 -3.5587586 -3.5580624 -3.1218415 -3.1217945 -3.1213812 -3.1213731 -3.1210291 -3.1210263 -3.1209373 -3.1209350 -3.1202352 -3.1202172 -0.6009121 -0.5839098 -0.0159077 0.0007947 0.1019189 0.1082438 0.1231001 0.1418994 0.2040313 0.2486760 0.2656547 0.2716458 0.2806251 0.2876211 0.4164223 0.4234085 0.4543025 0.4806529 0.7265126 0.7790522 0.8713892 0.9486793 0.9730119 0.9902488 1.0858681 1.1433199 1.2626689 1.3136135 1.3511571 1.3760099 1.3900088 1.5071086 1.5365369 1.6710349 1.7074481 1.7892121 1.8626122 1.8799844 1.9365224 1.9497296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 681.947 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.43750 296 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701206 -3.5676338 -3.5669764 -3.5645109 -3.5587589 -3.5580631 -3.1218373 -3.1217916 -3.1213981 -3.1213736 -3.1210394 -3.1210282 -3.1209554 -3.1209363 -3.1202514 -3.1202269 -0.5984652 -0.5862191 -0.0186707 -0.0024151 0.1023281 0.1129115 0.1222795 0.1428210 0.2038258 0.2499852 0.2638464 0.2715299 0.2805945 0.2877422 0.4230889 0.4259518 0.4516800 0.4844314 0.7296827 0.7600317 0.8789935 0.9552610 0.9660818 0.9796530 1.0855993 1.1447188 1.2827259 1.3103732 1.3376882 1.3681260 1.4203644 1.5155346 1.5268509 1.6232926 1.7166552 1.7919897 1.8193422 1.8701583 1.9547801 1.9915934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 394.597 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.37500 0.50000 297 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701202 -3.5676328 -3.5669768 -3.5645107 -3.5587587 -3.5580638 -3.1218330 -3.1217883 -3.1213794 -3.1213742 -3.1210428 -3.1210242 -3.1209461 -3.1209437 -3.1202412 -3.1202334 -0.5973430 -0.5872934 -0.0195783 -0.0035364 0.1023033 0.1152879 0.1213344 0.1431651 0.2037562 0.2505475 0.2631081 0.2714937 0.2805839 0.2877827 0.4262229 0.4266024 0.4502297 0.4857467 0.7348293 0.7494393 0.8821990 0.9595930 0.9640845 0.9724451 1.0858249 1.1448585 1.2985367 1.3075821 1.3322766 1.3543137 1.4424159 1.5072063 1.5360790 1.5965116 1.7388765 1.7748660 1.8046883 1.8676530 1.9631477 1.9887400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 375.989 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.41667 0.00000 298 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696700 -3.5675445 -3.5670751 -3.5649635 -3.5586453 -3.5581742 -3.1218364 -3.1218014 -3.1213977 -3.1213779 -3.1210319 -3.1210199 -3.1209478 -3.1209403 -3.1202488 -3.1202480 -0.6035495 -0.5783163 0.0190147 0.0266438 0.0624714 0.1058637 0.1160789 0.1321733 0.2154239 0.2402412 0.2682145 0.2691916 0.2760390 0.2801978 0.3923555 0.3963631 0.4328308 0.4657568 0.8158349 0.8367891 0.8722658 0.9119055 0.9557819 1.0054828 1.1149967 1.1386141 1.1835222 1.2677136 1.3562003 1.4606274 1.4957322 1.5239447 1.5676039 1.6442460 1.6663996 1.7369395 1.8488230 1.9025151 1.9419638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1378.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 361.681 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.41667 0.06250 299 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696691 -3.5675444 -3.5670746 -3.5649638 -3.5586452 -3.5581745 -3.1218366 -3.1218012 -3.1213936 -3.1213871 -3.1210358 -3.1210111 -3.1209535 -3.1209398 -3.1202610 -3.1202388 -0.6032856 -0.5784924 0.0165780 0.0235137 0.0666022 0.1064368 0.1164437 0.1323738 0.2153530 0.2403634 0.2679516 0.2691420 0.2759270 0.2802243 0.3919884 0.3991599 0.4340720 0.4658362 0.8063270 0.8387164 0.8715593 0.9126814 0.9562322 1.0114835 1.1086401 1.1358667 1.1916032 1.2746841 1.3593952 1.4385025 1.4749332 1.5367576 1.5702421 1.6607609 1.6838104 1.7307825 1.8449286 1.9039061 1.9319021 1.9679389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 357.754 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.41667 0.12500 300 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696687 -3.5675436 -3.5670741 -3.5649638 -3.5586445 -3.5581733 -3.1218344 -3.1217978 -3.1213900 -3.1213772 -3.1210277 -3.1210010 -3.1209371 -3.1209313 -3.1202373 -3.1202132 -0.6025093 -0.5790183 0.0097411 0.0174725 0.0755900 0.1075551 0.1177977 0.1329233 0.2151575 0.2407369 0.2673647 0.2687722 0.2756438 0.2803335 0.3933890 0.4046005 0.4378378 0.4660693 0.7874961 0.8391089 0.8650548 0.9151044 0.9646657 1.0182936 1.1050360 1.1224096 1.2134059 1.2897912 1.3664818 1.3984669 1.4646825 1.4941531 1.6208858 1.6652196 1.7062134 1.7552556 1.8304419 1.8862015 1.9200488 1.9333842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 370.090 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.41667 0.18750 301 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696694 -3.5675442 -3.5670742 -3.5649631 -3.5586450 -3.5581738 -3.1218288 -3.1217986 -3.1213821 -3.1213755 -3.1210303 -3.1210181 -3.1209416 -3.1209291 -3.1202334 -3.1202258 -0.6012675 -0.5798864 0.0010382 0.0107992 0.0855941 0.1082460 0.1203279 0.1337221 0.2148638 0.2413547 0.2666775 0.2678616 0.2753020 0.2804776 0.3974886 0.4106028 0.4439307 0.4665124 0.7675649 0.8290019 0.8609390 0.9188689 0.9794649 1.0150603 1.1057229 1.1144618 1.2381716 1.3044300 1.3603512 1.3822726 1.4554662 1.4655880 1.6126056 1.6869280 1.7288025 1.7992277 1.8100118 1.8552588 1.8935346 1.9428800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 351.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.41667 0.25000 302 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696690 -3.5675432 -3.5670742 -3.5649631 -3.5586446 -3.5581727 -3.1218323 -3.1217973 -3.1213804 -3.1213573 -3.1210239 -3.1210078 -3.1209327 -3.1209300 -3.1202282 -3.1202109 -0.5996384 -0.5810738 -0.0072664 0.0039795 0.0949066 0.1084043 0.1233568 0.1347125 0.2145317 0.2422286 0.2660077 0.2664113 0.2750131 0.2806637 0.4038757 0.4162370 0.4511639 0.4675927 0.7498624 0.8085234 0.8652410 0.9235900 0.9884252 1.0071344 1.0944527 1.1294221 1.2550268 1.3149639 1.3563182 1.3781479 1.4392775 1.4709526 1.5756864 1.6922979 1.7566265 1.7625722 1.8134871 1.8665824 1.9086783 1.9537921 1.9854926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 449.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.41667 0.31250 303 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696697 -3.5675435 -3.5670738 -3.5649626 -3.5586443 -3.5581735 -3.1218311 -3.1217966 -3.1213707 -3.1213571 -3.1210241 -3.1210104 -3.1209410 -3.1209274 -3.1202324 -3.1202137 -0.5977383 -0.5825322 -0.0141819 -0.0022916 0.1024777 0.1086616 0.1258022 0.1359356 0.2142017 0.2432890 0.2646060 0.2654270 0.2748132 0.2808448 0.4115469 0.4211418 0.4566651 0.4706753 0.7362937 0.7860697 0.8728978 0.9289999 0.9840874 1.0000924 1.0923693 1.1406148 1.2624040 1.3249356 1.3661082 1.3820553 1.4233770 1.4911682 1.5384493 1.6957415 1.7153369 1.7221929 1.8369287 1.8815786 1.9092179 1.9873368 1.9930349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 402.775 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.41667 0.37500 304 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696699 -3.5675439 -3.5670735 -3.5649634 -3.5586448 -3.5581741 -3.1218324 -3.1218003 -3.1213887 -3.1213686 -3.1210402 -3.1210189 -3.1209416 -3.1209257 -3.1202381 -3.1202324 -0.5957433 -0.5841529 -0.0192737 -0.0073317 0.1060599 0.1111466 0.1269986 0.1373343 0.2139272 0.2444063 0.2627731 0.2649773 0.2746785 0.2810012 0.4190539 0.4250956 0.4585357 0.4759818 0.7282394 0.7653433 0.8813857 0.9348703 0.9754975 0.9897914 1.0949205 1.1446508 1.2734087 1.3322321 1.3801842 1.3928175 1.4117760 1.5003478 1.5213562 1.6642518 1.6915858 1.7078900 1.8207101 1.8414013 1.9710238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1378.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 393.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.891 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.41667 0.43750 305 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696715 -3.5675440 -3.5670742 -3.5649632 -3.5586453 -3.5581757 -3.1218357 -3.1218087 -3.1213979 -3.1213792 -3.1210479 -3.1210394 -3.1209549 -3.1209432 -3.1202542 -3.1202418 -0.5939830 -0.5856633 -0.0223607 -0.0105971 0.1064630 0.1148275 0.1270947 0.1384950 0.2137469 0.2453235 0.2613466 0.2646968 0.2746015 0.2810990 0.4247049 0.4277182 0.4585684 0.4804945 0.7263408 0.7487056 0.8884434 0.9405606 0.9691806 0.9784906 1.0971332 1.1435497 1.2926571 1.3398302 1.3773117 1.3847219 1.4260731 1.5055117 1.5165524 1.6224205 1.6913554 1.7122853 1.7894559 1.8104008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 394.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.41667 0.50000 306 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696710 -3.5675433 -3.5670736 -3.5649631 -3.5586446 -3.5581752 -3.1218362 -3.1217948 -3.1213964 -3.1213809 -3.1210450 -3.1210297 -3.1209435 -3.1209415 -3.1202464 -3.1202404 -0.5931803 -0.5863775 -0.0233912 -0.0117278 0.1064809 0.1163467 0.1269209 0.1389454 0.2136878 0.2457004 0.2607965 0.2646076 0.2745865 0.2811368 0.4268909 0.4285999 0.4584062 0.4821766 0.7279465 0.7407020 0.8913040 0.9433951 0.9678332 0.9722130 1.0979507 1.1422548 1.3063085 1.3441043 1.3716003 1.3716606 1.4435920 1.4958888 1.5265585 1.6000966 1.7080918 1.7101890 1.7624049 1.8054844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 396.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.00000 307 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691788 -3.5681070 -3.5665195 -3.5654544 -3.5585285 -3.5582903 -3.1218294 -3.1218088 -3.1213981 -3.1213781 -3.1210359 -3.1210143 -3.1209570 -3.1209506 -3.1202559 -3.1202505 -0.5960465 -0.5832490 0.0163242 0.0198883 0.0767391 0.0994011 0.1198808 0.1280537 0.2246479 0.2370219 0.2644903 0.2651062 0.2734057 0.2751918 0.3909699 0.3929632 0.4403815 0.4572482 0.8360453 0.8510261 0.8709720 0.8929767 0.9578956 0.9844921 1.1267454 1.1349625 1.1923302 1.2367217 1.4181337 1.4915634 1.5309001 1.5441993 1.5497767 1.5889368 1.6248791 1.6828864 1.8712259 1.9175616 1.9852630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 681.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.06250 308 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691790 -3.5681069 -3.5665187 -3.5654540 -3.5585274 -3.5582891 -3.1218274 -3.1218090 -3.1213956 -3.1213780 -3.1210250 -3.1210109 -3.1209472 -3.1209410 -3.1202346 -3.1202250 -0.5958787 -0.5833037 0.0140793 0.0175023 0.0794548 0.1006054 0.1200930 0.1282256 0.2245955 0.2371007 0.2642064 0.2650804 0.2732728 0.2752172 0.3915405 0.3952325 0.4412408 0.4575896 0.8261221 0.8496149 0.8686315 0.8940132 0.9629161 0.9929340 1.1161994 1.1296262 1.2034861 1.2475356 1.4191072 1.4596185 1.5073704 1.5340912 1.5692949 1.6128412 1.6517427 1.6844836 1.8560988 1.9040129 1.9769761 1.9940338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 394.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.12500 309 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691784 -3.5681070 -3.5665186 -3.5654532 -3.5585273 -3.5582895 -3.1218296 -3.1218076 -3.1213935 -3.1213871 -3.1210369 -3.1210210 -3.1209371 -3.1209310 -3.1202364 -3.1202323 -0.5953886 -0.5834727 0.0079632 0.0118701 0.0860427 0.1035427 0.1208594 0.1287191 0.2244475 0.2373325 0.2635647 0.2648014 0.2729099 0.2752528 0.3944492 0.4003987 0.4438106 0.4585842 0.8058624 0.8377928 0.8672358 0.8970231 0.9778446 1.0070157 1.1040767 1.1138759 1.2281464 1.2702180 1.4150558 1.4209143 1.4687743 1.5252567 1.5755792 1.6508840 1.6764346 1.7295154 1.8224005 1.8629403 1.9538019 1.9879777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 363.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.18750 310 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691785 -3.5681066 -3.5665182 -3.5654545 -3.5585271 -3.5582896 -3.1218325 -3.1218155 -3.1213952 -3.1213813 -3.1210318 -3.1210193 -3.1209423 -3.1209320 -3.1202401 -3.1202283 -0.5946140 -0.5837665 -0.0000542 0.0048886 0.0939374 0.1067491 0.1224938 0.1294896 0.2242284 0.2377192 0.2627561 0.2641499 0.2724394 0.2752931 0.3998539 0.4070619 0.4480513 0.4602042 0.7836666 0.8166346 0.8709237 0.9015635 0.9937948 1.0118230 1.0991298 1.1058622 1.2532655 1.2913553 1.3860277 1.4101552 1.4544850 1.5126267 1.5729027 1.6353659 1.7380082 1.7821257 1.7913048 1.8265317 1.9179644 1.9760798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 365.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.45833 0.25000 311 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691783 -3.5681064 -3.5665175 -3.5654546 -3.5585276 -3.5582884 -3.1218299 -3.1218113 -3.1213922 -3.1213851 -3.1210303 -3.1210158 -3.1209421 -3.1209370 -3.1202348 -3.1202173 -0.5936154 -0.5841961 -0.0080658 -0.0023244 0.1013883 0.1091090 0.1250457 0.1305397 0.2239901 0.2382306 0.2619128 0.2631638 0.2719937 0.2753409 0.4070213 0.4140454 0.4535827 0.4625675 0.7629923 0.7933565 0.8772993 0.9072832 0.9979249 1.0068081 1.0959747 1.1185214 1.2682302 1.3018724 1.3812542 1.4012259 1.4637723 1.4965044 1.5579898 1.6222964 1.7365390 1.7437473 1.8304452 1.8779972 1.8813413 1.9353584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 353.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.45833 0.31250 312 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691790 -3.5681065 -3.5665182 -3.5654545 -3.5585276 -3.5582894 -3.1218249 -3.1218102 -3.1213922 -3.1213809 -3.1210362 -3.1210318 -3.1209466 -3.1209421 -3.1202378 -3.1202170 -0.5924778 -0.5847641 -0.0149885 -0.0088663 0.1072598 0.1106899 0.1277532 0.1319648 0.2237735 0.2388298 0.2611157 0.2619948 0.2716377 0.2753661 0.4147615 0.4202998 0.4590580 0.4662460 0.7457580 0.7713594 0.8850620 0.9137207 0.9890624 0.9983624 1.1019292 1.1309491 1.2736398 1.3067638 1.3972298 1.4107537 1.4714764 1.4856887 1.5306082 1.6203708 1.6953094 1.7062402 1.8280306 1.8659585 1.9195994 1.9698122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 359.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.37500 313 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691792 -3.5681064 -3.5665178 -3.5654530 -3.5585269 -3.5582900 -3.1218236 -3.1218079 -3.1213900 -3.1213652 -3.1210421 -3.1210182 -3.1209368 -3.1209259 -3.1202384 -3.1202334 -0.5913160 -0.5854411 -0.0202318 -0.0140380 0.1099418 0.1130765 0.1296698 0.1337686 0.2236101 0.2394218 0.2603986 0.2609421 0.2713911 0.2753885 0.4216305 0.4251559 0.4627939 0.4714415 0.7334229 0.7526102 0.8929723 0.9201716 0.9789756 0.9871631 1.1073334 1.1356256 1.2841559 1.3170388 1.4164010 1.4295182 1.4503338 1.4969521 1.5076568 1.6232947 1.6583025 1.6792494 1.7932085 1.8149085 1.9983202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 365.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.43750 314 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691795 -3.5681066 -3.5665179 -3.5654537 -3.5585278 -3.5582912 -3.1218256 -3.1218145 -3.1213883 -3.1213671 -3.1210443 -3.1210294 -3.1209448 -3.1209367 -3.1202511 -3.1202425 -0.5903209 -0.5861126 -0.0234775 -0.0173438 0.1104869 0.1154272 0.1306754 0.1352999 0.2235025 0.2398699 0.2597496 0.2603389 0.2712418 0.2753967 0.4262934 0.4282179 0.4649707 0.4759343 0.7270212 0.7389027 0.8992367 0.9254770 0.9722715 0.9772335 1.1090325 1.1341449 1.3032844 1.3320279 1.4196363 1.4227693 1.4513770 1.4966900 1.5086030 1.6188129 1.6376517 1.6719004 1.7658580 1.7718132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 400.554 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08333 0.45833 0.50000 315 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691782 -3.5681070 -3.5665177 -3.5654537 -3.5585277 -3.5582906 -3.1218259 -3.1217971 -3.1213757 -3.1213752 -3.1210401 -3.1210235 -3.1209384 -3.1209347 -3.1202403 -3.1202400 -0.5898761 -0.5864433 -0.0245737 -0.0184799 0.1106026 0.1162549 0.1309912 0.1358857 0.2234708 0.2400393 0.2594724 0.2601675 0.2711963 0.2754058 0.4279363 0.4292645 0.4657480 0.4776643 0.7258132 0.7331310 0.9016969 0.9276894 0.9707719 0.9723187 1.1092423 1.1325861 1.3161371 1.3390498 1.4094211 1.4147357 1.4664795 1.4858445 1.5187213 1.6064223 1.6378622 1.6769741 1.7451517 1.7610781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1681.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 679.582 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.350 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.00000 316 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5686550 -3.5686550 -3.5659766 -3.5659766 -3.5584092 -3.5584092 -3.1218222 -3.1218222 -3.1213975 -3.1213975 -3.1210357 -3.1210357 -3.1209554 -3.1209554 -3.1202560 -3.1202560 -0.5892074 -0.5892074 0.0164963 0.0164963 0.0894144 0.0894144 0.1239133 0.1239133 0.2321552 0.2321552 0.2631144 0.2631144 0.2730101 0.2730101 0.3911759 0.3911759 0.4486665 0.4486665 0.8516704 0.8516704 0.8762864 0.8762864 0.9678446 0.9678446 1.1322662 1.1322662 1.2104248 1.2104248 1.4824131 1.4824131 1.5293585 1.5293585 1.5699472 1.5699472 1.6297877 1.6297877 1.8980687 1.8980687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 626.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.06250 317 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686552 -3.5686552 -3.5659754 -3.5659754 -3.5584081 -3.5584081 -3.1218194 -3.1218194 -3.1213864 -3.1213864 -3.1210236 -3.1210236 -3.1209446 -3.1209446 -3.1202288 -3.1202288 -0.5891466 -0.5891466 0.0142938 0.0142938 0.0912796 0.0912796 0.1240836 0.1240836 0.2321578 0.2321578 0.2629675 0.2629675 0.2729526 0.2729526 0.3926513 0.3926513 0.4492559 0.4492559 0.8432148 0.8432148 0.8773420 0.8773420 0.9759544 0.9759544 1.1229806 1.1229806 1.2226306 1.2226306 1.4714588 1.4714588 1.5055506 1.5055506 1.5929217 1.5929217 1.6457184 1.6457184 1.8796871 1.8796871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.12500 318 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686540 -3.5686540 -3.5659745 -3.5659745 -3.5584070 -3.5584070 -3.1218175 -3.1218175 -3.1213803 -3.1213803 -3.1210181 -3.1210181 -3.1209254 -3.1209254 -3.1202302 -3.1202302 -0.5889736 -0.5889736 0.0085885 0.0085885 0.0959535 0.0959535 0.1246304 0.1246304 0.2321663 0.2321663 0.2625489 0.2625489 0.2727688 0.2727688 0.3968614 0.3968614 0.4510069 0.4510069 0.8235861 0.8235861 0.8803965 0.8803965 0.9928711 0.9928711 1.1070770 1.1070770 1.2477038 1.2477038 1.4349371 1.4349371 1.4998442 1.4998442 1.5930245 1.5930245 1.7011620 1.7011620 1.8380479 1.8380479 1.9864610 1.9864610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 626.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.18750 319 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686547 -3.5686547 -3.5659754 -3.5659754 -3.5584082 -3.5584082 -3.1218247 -3.1218247 -3.1213953 -3.1213953 -3.1210335 -3.1210335 -3.1209370 -3.1209370 -3.1202381 -3.1202381 -0.5887149 -0.5887149 0.0011620 0.0011620 0.1016003 0.1016003 0.1256399 0.1256399 0.2321786 0.2321786 0.2618811 0.2618811 0.2725080 0.2725080 0.4031774 0.4031774 0.4538530 0.4538530 0.8004280 0.8004280 0.8852582 0.8852582 1.0051432 1.0051432 1.0991921 1.0991921 1.2717046 1.2717046 1.4045937 1.4045937 1.5025660 1.5025660 1.5792007 1.5792007 1.7583126 1.7583126 1.8024754 1.8024754 1.9494147 1.9494147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 645.359 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.25000 320 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686551 -3.5686551 -3.5659755 -3.5659755 -3.5584083 -3.5584083 -3.1218246 -3.1218246 -3.1213968 -3.1213968 -3.1210300 -3.1210300 -3.1209428 -3.1209428 -3.1202345 -3.1202345 -0.5884084 -0.5884084 -0.0064550 -0.0064550 0.1066881 0.1066881 0.1272356 0.1272356 0.2322219 0.2322219 0.2610809 0.2610809 0.2722338 0.2722338 0.4106100 0.4106100 0.4577163 0.4577163 0.7777351 0.7777351 0.8916034 0.8916034 1.0040014 1.0040014 1.1052425 1.1052425 1.2842938 1.2842938 1.3980107 1.3980107 1.5050883 1.5050883 1.5614472 1.5614472 1.7317537 1.7317537 1.8540199 1.8540199 1.9047917 1.9047917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 650.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.31250 321 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686544 -3.5686544 -3.5659749 -3.5659749 -3.5584074 -3.5584074 -3.1218198 -3.1218198 -3.1213921 -3.1213921 -3.1210249 -3.1210249 -3.1209399 -3.1209399 -3.1202214 -3.1202214 -0.5881005 -0.5881005 -0.0132250 -0.0132250 0.1103927 0.1103927 0.1293422 0.1293422 0.2323021 0.2323021 0.2602618 0.2602618 0.2719949 0.2719949 0.4178983 0.4178983 0.4623417 0.4623417 0.7576447 0.7576447 0.8988406 0.8988406 0.9941222 0.9941222 1.1162305 1.1162305 1.2884971 1.2884971 1.4150464 1.4150464 1.4988978 1.4988978 1.5490915 1.5490915 1.6921516 1.6921516 1.8427201 1.8427201 1.9438218 1.9438218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 740.180 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.37500 322 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686547 -3.5686547 -3.5659750 -3.5659750 -3.5584084 -3.5584084 -3.1218237 -3.1218237 -3.1213814 -3.1213814 -3.1210367 -3.1210367 -3.1209331 -3.1209331 -3.1202385 -3.1202385 -0.5878397 -0.5878397 -0.0184759 -0.0184759 0.1126479 0.1126479 0.1314958 0.1314958 0.2323944 0.2323944 0.2595361 0.2595361 0.2718019 0.2718019 0.4238309 0.4238309 0.4670702 0.4670702 0.7417327 0.7417327 0.9059902 0.9059902 0.9831584 0.9831584 1.1218017 1.1218017 1.2990231 1.2990231 1.4374838 1.4374838 1.4813958 1.4813958 1.5479318 1.5479318 1.6627823 1.6627823 1.7958573 1.7958573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.43750 323 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686548 -3.5686548 -3.5659744 -3.5659744 -3.5584092 -3.5584092 -3.1218126 -3.1218126 -3.1213650 -3.1213650 -3.1210285 -3.1210285 -3.1209374 -3.1209374 -3.1202460 -3.1202460 -0.5876645 -0.5876645 -0.0217823 -0.0217823 0.1137963 0.1137963 0.1330825 0.1330825 0.2324760 0.2324760 0.2590461 0.2590461 0.2716780 0.2716780 0.4276087 0.4276087 0.4707647 0.4707647 0.7314196 0.7314196 0.9115648 0.9115648 0.9751083 0.9751083 1.1216821 1.1216821 1.3173353 1.3173353 1.4348145 1.4348145 1.4822615 1.4822615 1.5476058 1.5476058 1.6488429 1.6488429 1.7581763 1.7581763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 629.175 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.50000 324 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5686543 -3.5686543 -3.5659740 -3.5659740 -3.5584086 -3.5584086 -3.1218037 -3.1218037 -3.1213650 -3.1213650 -3.1210280 -3.1210280 -3.1209261 -3.1209261 -3.1202382 -3.1202382 -0.5876028 -0.5876028 -0.0229097 -0.0229097 0.1141469 0.1141469 0.1336627 0.1336627 0.2325091 0.2325091 0.2588718 0.2588718 0.2716408 0.2716408 0.4288943 0.4288943 0.4721816 0.4721816 0.7278323 0.7278323 0.9137436 0.9137436 0.9721306 0.9721306 1.1208286 1.1208286 1.3283433 1.3283433 1.4238772 1.4238772 1.4908840 1.4908840 1.5453456 1.5453456 1.6468434 1.6468434 1.7424841 1.7424841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1868.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 546.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.968 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.00000 325 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5716731 -3.5701433 -3.5644234 -3.5629270 -3.5592250 -3.5576209 -3.1218793 -3.1217327 -3.1213589 -3.1213556 -3.1209995 -3.1209888 -3.1209625 -3.1209437 -3.1202662 -3.1202131 -0.6483123 -0.5682021 -0.0191152 0.0696822 0.0892560 0.1022246 0.1212592 0.1530655 0.1629052 0.2819887 0.2847205 0.2945665 0.3166963 0.3194446 0.3873659 0.4442723 0.4707879 0.4931357 0.6788090 0.7729157 0.8431428 0.8875994 0.9327811 0.9705322 1.1417140 1.2255750 1.2258816 1.3345736 1.3981841 1.4310997 1.4341405 1.5041548 1.5230338 1.5490864 1.5815235 1.5883834 1.7772061 1.8690150 1.8750362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.06250 326 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716731 -3.5701427 -3.5644232 -3.5629252 -3.5592251 -3.5576200 -3.1218773 -3.1217327 -3.1213444 -3.1213212 -3.1210077 -3.1209668 -3.1209437 -3.1209376 -3.1202699 -3.1202189 -0.6477015 -0.5690253 -0.0184592 0.0680574 0.0896002 0.1009420 0.1228686 0.1537202 0.1629554 0.2820847 0.2849602 0.2954640 0.3166903 0.3195041 0.3875949 0.4375688 0.4771930 0.4911346 0.6803285 0.7743532 0.8448737 0.8889263 0.9317675 0.9704858 1.1382187 1.2006384 1.2501251 1.3188953 1.3909588 1.4242787 1.4434520 1.5103066 1.5300238 1.5534410 1.5828539 1.6035649 1.7718478 1.8635424 1.8815809 1.9604754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 501.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.12500 327 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716728 -3.5701425 -3.5644233 -3.5629252 -3.5592251 -3.5576172 -3.1218746 -3.1217335 -3.1213449 -3.1213225 -3.1210080 -3.1209600 -3.1209436 -3.1209345 -3.1202382 -3.1202030 -0.6458908 -0.5714394 -0.0165016 0.0637596 0.0902005 0.0980271 0.1266953 0.1554760 0.1630764 0.2823843 0.2855411 0.2981614 0.3166663 0.3196777 0.3882756 0.4259105 0.4854646 0.4876609 0.6853206 0.7785404 0.8494479 0.8927263 0.9286635 0.9708682 1.1250060 1.1794817 1.2672964 1.2942241 1.3659457 1.4177994 1.4544525 1.5210401 1.5491862 1.5624043 1.5992220 1.6396677 1.7520412 1.8676311 1.8918330 1.9003580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.18750 328 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716705 -3.5701415 -3.5644235 -3.5629245 -3.5592251 -3.5576159 -3.1218614 -3.1217338 -3.1213401 -3.1213184 -3.1209843 -3.1209638 -3.1209479 -3.1209182 -3.1202305 -3.1201956 -0.6429498 -0.5752791 -0.0132822 0.0577477 0.0905002 0.0947412 0.1313706 0.1578143 0.1633497 0.2828263 0.2862270 0.3024881 0.3166345 0.3199515 0.3894370 0.4150740 0.4770586 0.4958227 0.6947191 0.7851496 0.8554717 0.8979964 0.9232339 0.9733192 1.1013237 1.1602487 1.2711024 1.2835387 1.3301961 1.4182590 1.4643096 1.5281591 1.5625573 1.5777322 1.6414728 1.6834444 1.7237348 1.8463090 1.8854203 1.9073481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.12500 0.25000 329 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716700 -3.5701415 -3.5644241 -3.5629251 -3.5592250 -3.5576161 -3.1218564 -3.1217350 -3.1213354 -3.1213236 -3.1209887 -3.1209733 -3.1209540 -3.1209163 -3.1202180 -3.1201985 -0.6390077 -0.5802760 -0.0088684 0.0506774 0.0903324 0.0916949 0.1360775 0.1600106 0.1639520 0.2833487 0.2868952 0.3078171 0.3165820 0.3202737 0.3910790 0.4067174 0.4671386 0.4998502 0.7090593 0.7936488 0.8617797 0.9023426 0.9150531 0.9803290 1.0717081 1.1415787 1.2605509 1.2910697 1.2920359 1.4238021 1.4768092 1.5295755 1.5678355 1.6133321 1.6599630 1.7189061 1.7258989 1.8110621 1.9066341 1.9302399 1.9907239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 501.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.31250 330 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716702 -3.5701421 -3.5644245 -3.5629270 -3.5592239 -3.5576163 -3.1218941 -3.1217594 -3.1213415 -3.1213270 -3.1209884 -3.1209788 -3.1209510 -3.1209371 -3.1202186 -3.1202009 -0.6342840 -0.5860483 -0.0033632 0.0429485 0.0891675 0.0898467 0.1402987 0.1613524 0.1651374 0.2838897 0.2875271 0.3131428 0.3165362 0.3206079 0.3931668 0.4014574 0.4570112 0.4998995 0.7276736 0.8031993 0.8679470 0.9034065 0.9039338 0.9932731 1.0404397 1.1282505 1.2413374 1.2551985 1.3101658 1.4333105 1.4887790 1.5202580 1.5870918 1.6376374 1.6535673 1.7118315 1.7725856 1.8290656 1.9051359 1.9534221 1.9719351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.37500 331 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716692 -3.5701418 -3.5644244 -3.5629272 -3.5592254 -3.5576160 -3.1218937 -3.1217560 -3.1213374 -3.1213237 -3.1209834 -3.1209763 -3.1209433 -3.1209333 -3.1202407 -3.1202047 -0.6291855 -0.5920297 0.0030813 0.0348576 0.0872947 0.0892821 0.1436416 0.1619106 0.1665442 0.2843783 0.2880325 0.3165045 0.3174460 0.3209196 0.3955271 0.3991660 0.4480043 0.4974583 0.7483913 0.8121973 0.8739238 0.8909468 0.9011081 1.0101360 1.0119233 1.1226219 1.2199576 1.2225612 1.3345270 1.4449871 1.4978757 1.5040540 1.5906162 1.6441078 1.6748437 1.7047219 1.8167221 1.8618991 1.8804620 1.9449160 1.9587159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1935.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 491.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.43750 332 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716682 -3.5701408 -3.5644240 -3.5629263 -3.5592246 -3.5576148 -3.1218881 -3.1217468 -3.1213340 -3.1213182 -3.1209755 -3.1209457 -3.1209344 -3.1209171 -3.1202421 -3.1201919 -0.6246051 -0.5971974 0.0102375 0.0266976 0.0861496 0.0888468 0.1457900 0.1621301 0.1675567 0.2847267 0.2883782 0.3164877 0.3201048 0.3211552 0.3976151 0.3988321 0.4415510 0.4946567 0.7670000 0.8178628 0.8793556 0.8795819 0.8971488 0.9912052 1.0256127 1.1228060 1.1983112 1.2025654 1.3574714 1.4554302 1.4859999 1.5040357 1.5764231 1.6534289 1.6844256 1.7449835 1.8035298 1.8589123 1.9049917 1.9220625 1.9410971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.50000 333 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5716686 -3.5701412 -3.5644252 -3.5629262 -3.5592239 -3.5576160 -3.1218889 -3.1217491 -3.1213362 -3.1213347 -3.1210059 -3.1209502 -3.1209369 -3.1209226 -3.1202335 -3.1202050 -0.6225229 -0.5994858 0.0163833 0.0202115 0.0857585 0.0886815 0.1465295 0.1621840 0.1679081 0.2848424 0.2885026 0.3164795 0.3209712 0.3212350 0.3984931 0.3989621 0.4391358 0.4934423 0.7754307 0.8190290 0.8750038 0.8821671 0.8947013 0.9834443 1.0322365 1.1239686 1.1888741 1.1955425 1.3680224 1.4598081 1.4769428 1.5063394 1.5705479 1.6443829 1.7165048 1.7681237 1.7685215 1.8790644 1.8822665 1.9013722 1.9877152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.00000 334 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716836 -3.5696854 -3.5648826 -3.5629249 -3.5591716 -3.5576678 -3.1218503 -3.1217454 -3.1213535 -3.1213201 -3.1209884 -3.1209644 -3.1209370 -3.1209289 -3.1202479 -3.1202163 -0.6437420 -0.5679191 -0.0115878 0.0619775 0.0933067 0.1045132 0.1086792 0.1511841 0.1673431 0.2774316 0.2835772 0.2866340 0.3126343 0.3135671 0.3893192 0.4422999 0.4580270 0.4857516 0.6983396 0.7857579 0.8443576 0.9048517 0.9463741 0.9872557 1.1092388 1.1927391 1.2029551 1.3314419 1.4039272 1.4418777 1.4517356 1.5045971 1.5322104 1.5821811 1.5886705 1.5995555 1.7562563 1.9160829 1.9195713 1.9890840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.06250 335 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716835 -3.5696856 -3.5648833 -3.5629249 -3.5591724 -3.5576663 -3.1218498 -3.1217455 -3.1213592 -3.1213198 -3.1210022 -3.1209680 -3.1209376 -3.1209350 -3.1202417 -3.1202132 -0.6431543 -0.5686858 -0.0111525 0.0606251 0.0934476 0.1018761 0.1116952 0.1518088 0.1673477 0.2775584 0.2833896 0.2879005 0.3126206 0.3136103 0.3895495 0.4343746 0.4656538 0.4843329 0.6993265 0.7874048 0.8468693 0.9056088 0.9439481 0.9875842 1.1045586 1.1776083 1.2212586 1.3196681 1.3931478 1.4252548 1.4710714 1.5093727 1.5438774 1.5680221 1.5984467 1.6191811 1.7528861 1.8986330 1.9318958 1.9532394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.12500 336 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716836 -3.5696860 -3.5648838 -3.5629246 -3.5591730 -3.5576659 -3.1218485 -3.1217532 -3.1213698 -3.1213192 -3.1210048 -3.1209673 -3.1209540 -3.1209348 -3.1202351 -3.1202098 -0.6414129 -0.5709360 -0.0098355 0.0569124 0.0936890 0.0982876 0.1163549 0.1535107 0.1673633 0.2779493 0.2832955 0.2910473 0.3125886 0.3137454 0.3902477 0.4229571 0.4725797 0.4837736 0.7027155 0.7921694 0.8537247 0.9078157 0.9371596 0.9887445 1.0901831 1.1642417 1.2398663 1.2981988 1.3660733 1.4153053 1.4793969 1.5168574 1.5625553 1.5769921 1.6209281 1.6517484 1.7397364 1.8869098 1.8979672 1.9464317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.18750 337 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716823 -3.5696859 -3.5648842 -3.5629243 -3.5591732 -3.5576647 -3.1218532 -3.1217534 -3.1213480 -3.1213202 -3.1209931 -3.1209865 -3.1209522 -3.1209262 -3.1202303 -3.1201927 -0.6385858 -0.5745219 -0.0076104 0.0515560 0.0937353 0.0950606 0.1211805 0.1558637 0.1673716 0.2786087 0.2834725 0.2954087 0.3125456 0.3139700 0.3914454 0.4132996 0.4672728 0.4906926 0.7095052 0.7996247 0.8630279 0.9111308 0.9269818 0.9915760 1.0690731 1.1507955 1.2464738 1.2872629 1.3338216 1.4119899 1.4831263 1.5159678 1.5725987 1.6080856 1.6616790 1.6879663 1.7195880 1.8447759 1.8966652 1.9592097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.25000 338 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716822 -3.5696858 -3.5648847 -3.5629245 -3.5591736 -3.5576649 -3.1218628 -3.1217625 -3.1213497 -3.1213162 -3.1209944 -3.1209843 -3.1209534 -3.1209302 -3.1202248 -3.1202036 -0.6347987 -0.5792008 -0.0044540 0.0451879 0.0922412 0.0935738 0.1257741 0.1583900 0.1673331 0.2794820 0.2837988 0.3002400 0.3124948 0.3142737 0.3931693 0.4065868 0.4579906 0.4963847 0.7205713 0.8092037 0.8720061 0.9135254 0.9155659 0.9977458 1.0454430 1.1340718 1.2360936 1.2896745 1.3064904 1.4140513 1.4943479 1.5164157 1.5716081 1.6470362 1.6644797 1.7207006 1.7421557 1.8102376 1.9047150 1.9716391 1.9843595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.31250 339 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716811 -3.5696856 -3.5648849 -3.5629252 -3.5591726 -3.5576651 -3.1218698 -3.1217547 -3.1213458 -3.1213155 -3.1209915 -3.1209811 -3.1209488 -3.1209392 -3.1202213 -3.1201992 -0.6302636 -0.5846233 -0.0003694 0.0382671 0.0900482 0.0931374 0.1297999 0.1607185 0.1672081 0.2804837 0.2841676 0.3046000 0.3124528 0.3146874 0.3954176 0.4032508 0.4480128 0.4985151 0.7359548 0.8200870 0.8761510 0.9029812 0.9167285 1.0083948 1.0217669 1.1195010 1.2155522 1.2632801 1.3211193 1.4204919 1.5081521 1.5193444 1.5700294 1.6342429 1.6908279 1.7197497 1.7980420 1.8223449 1.8747164 1.9745863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.37500 340 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716801 -3.5696850 -3.5648847 -3.5629261 -3.5591732 -3.5576649 -3.1218627 -3.1217494 -3.1213463 -3.1213304 -3.1209860 -3.1209739 -3.1209435 -3.1209325 -3.1202408 -3.1202012 -0.6253699 -0.5902661 0.0045866 0.0311214 0.0884404 0.0926744 0.1329515 0.1626424 0.1669560 0.2814693 0.2844346 0.3076997 0.3124226 0.3152064 0.3980154 0.4029284 0.4387824 0.4978103 0.7544124 0.8304722 0.8682750 0.9010299 0.9161859 0.9978838 1.0249873 1.1112598 1.1943932 1.2314099 1.3488325 1.4299539 1.5058059 1.5203958 1.5776972 1.6204849 1.6915004 1.7392026 1.8169269 1.8535855 1.8725202 1.9745854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.16667 0.43750 341 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716799 -3.5696849 -3.5648843 -3.5629261 -3.5591721 -3.5576644 -3.1218593 -3.1217508 -3.1213439 -3.1213331 -3.1209849 -3.1209627 -3.1209363 -3.1209305 -3.1202359 -3.1201955 -0.6209687 -0.5951665 0.0102677 0.0240673 0.0874600 0.0923240 0.1349634 0.1640557 0.1665746 0.2822416 0.2845588 0.3093544 0.3124018 0.3156718 0.4003505 0.4043122 0.4317445 0.4960772 0.7726902 0.8350304 0.8574156 0.9050275 0.9137205 0.9805928 1.0403416 1.1076781 1.1816705 1.2035908 1.3763189 1.4399377 1.4978319 1.5033697 1.5851086 1.6382307 1.6734933 1.7618137 1.7867990 1.8967128 1.9257451 1.9351495 1.9783528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.50000 342 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716796 -3.5696857 -3.5648850 -3.5629262 -3.5591715 -3.5576648 -3.1218808 -3.1217651 -3.1213464 -3.1213456 -3.1209985 -3.1209522 -3.1209311 -3.1209161 -3.1202367 -3.1202084 -0.6189624 -0.5973480 0.0151941 0.0186719 0.0871267 0.0921942 0.1356562 0.1646826 0.1662906 0.2825459 0.2845723 0.3098446 0.3123786 0.3158642 0.4013391 0.4052547 0.4289179 0.4952195 0.7820211 0.8320827 0.8555077 0.9080319 0.9114834 0.9737789 1.0475867 1.1060918 1.1848173 1.1851651 1.3898181 1.4448590 1.4909830 1.4940231 1.5873271 1.6485387 1.6796465 1.7306974 1.8107435 1.9054773 1.9240189 1.9484082 1.9897923 1.9983896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.00000 343 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716200 -3.5691892 -3.5653867 -3.5629982 -3.5591069 -3.5577292 -3.1218626 -3.1217498 -3.1213370 -3.1213357 -3.1209848 -3.1209754 -3.1209355 -3.1209324 -3.1202636 -3.1202136 -0.6380972 -0.5678294 -0.0021747 0.0535544 0.0923290 0.0993782 0.1066202 0.1489913 0.1730983 0.2670014 0.2819337 0.2844190 0.3075076 0.3081910 0.3913879 0.4371957 0.4431288 0.4810271 0.7178673 0.7971995 0.8435599 0.9274779 0.9688448 0.9977508 1.0847813 1.1652679 1.1822375 1.3278958 1.3928449 1.4375343 1.4641562 1.4901881 1.5618593 1.6097202 1.6240911 1.6363124 1.7367292 1.9205986 1.9524997 1.9952647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.06250 344 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716198 -3.5691890 -3.5653870 -3.5629989 -3.5591072 -3.5577274 -3.1218747 -3.1217505 -3.1213380 -3.1213365 -3.1209997 -3.1209777 -3.1209357 -3.1209283 -3.1202502 -3.1202103 -0.6375405 -0.5685243 -0.0021034 0.0523630 0.0923457 0.0991788 0.1074479 0.1495696 0.1730771 0.2672612 0.2816912 0.2854582 0.3074877 0.3082526 0.3916361 0.4275921 0.4527825 0.4800288 0.7179850 0.7991021 0.8465382 0.9271135 0.9650763 0.9994104 1.0782812 1.1600905 1.1945208 1.3200774 1.3788985 1.4191715 1.4812829 1.5119576 1.5626762 1.5839790 1.6422331 1.6549446 1.7330626 1.9113513 1.9417326 1.9940365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.12500 345 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716188 -3.5691897 -3.5653870 -3.5629990 -3.5591077 -3.5577272 -3.1218712 -3.1217520 -3.1213474 -3.1213388 -3.1210113 -3.1209974 -3.1209377 -3.1209349 -3.1202395 -3.1202073 -0.6358918 -0.5705658 -0.0018299 0.0490844 0.0923093 0.0986369 0.1097191 0.1511437 0.1730115 0.2680276 0.2814648 0.2878685 0.3074556 0.3084561 0.3923882 0.4171923 0.4610914 0.4793349 0.7190030 0.8043787 0.8546563 0.9255445 0.9566910 1.0030006 1.0619475 1.1561697 1.2117592 1.3031536 1.3532613 1.4023330 1.4916520 1.5367607 1.5644785 1.5880076 1.6641782 1.6850709 1.7227399 1.8986714 1.9050098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.18750 346 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716180 -3.5691894 -3.5653873 -3.5629983 -3.5591081 -3.5577257 -3.1218555 -3.1217526 -3.1213455 -3.1213322 -3.1209945 -3.1209911 -3.1209598 -3.1209233 -3.1202219 -3.1201962 -0.6332167 -0.5738276 -0.0011975 0.0443688 0.0920456 0.0979666 0.1128924 0.1533230 0.1728815 0.2692566 0.2814386 0.2909836 0.3074239 0.3088133 0.3936870 0.4093722 0.4594878 0.4843927 0.7223755 0.8122263 0.8650486 0.9216407 0.9487123 1.0076552 1.0417959 1.1499302 1.2184942 1.2930531 1.3300649 1.3936529 1.4833406 1.5431655 1.5673462 1.6339937 1.6905721 1.7094732 1.7162917 1.8576114 1.9024124 1.9940966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.25000 347 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716176 -3.5691894 -3.5653879 -3.5629992 -3.5591086 -3.5577263 -3.1218617 -3.1217602 -3.1213523 -3.1213397 -3.1209934 -3.1209858 -3.1209610 -3.1209331 -3.1202265 -3.1202122 -0.6296371 -0.5780988 -0.0000202 0.0388337 0.0914447 0.0974411 0.1163296 0.1556695 0.1726619 0.2708636 0.2814658 0.2941377 0.3073752 0.3093051 0.3955599 0.4048815 0.4518153 0.4909748 0.7294360 0.8219909 0.8711864 0.9174956 0.9442482 1.0141477 1.0214789 1.1378443 1.2071958 1.2942833 1.3155699 1.3914873 1.4815394 1.5386129 1.5726654 1.6703418 1.6841139 1.7366023 1.7594799 1.8207422 1.8896149 1.9700000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.31250 348 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716174 -3.5691893 -3.5653876 -3.5629992 -3.5591071 -3.5577266 -3.1218395 -3.1217550 -3.1213334 -3.1213244 -3.1209996 -3.1209853 -3.1209497 -3.1209338 -3.1202181 -3.1201965 -0.6253550 -0.5830709 0.0018401 0.0329892 0.0906139 0.0971560 0.1195236 0.1578247 0.1723669 0.2727313 0.2813922 0.2966923 0.3073406 0.3098953 0.3980266 0.4039107 0.4425182 0.4950519 0.7408210 0.8328909 0.8648110 0.9204093 0.9422164 1.0020730 1.0236921 1.1243721 1.1867335 1.2729054 1.3334291 1.3950696 1.4933476 1.5285809 1.5725532 1.6445700 1.7316216 1.7492093 1.7985567 1.8294917 1.8438393 1.9882122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.37500 349 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716174 -3.5691896 -3.5653874 -3.5629993 -3.5591080 -3.5577266 -3.1218388 -3.1217494 -3.1213376 -3.1213258 -3.1209977 -3.1209838 -3.1209494 -3.1209429 -3.1202363 -3.1201978 -0.6207372 -0.5882726 0.0043734 0.0273022 0.0897968 0.0970358 0.1220919 0.1595429 0.1720353 0.2746763 0.2810367 0.2983245 0.3073115 0.3104273 0.4009092 0.4059182 0.4332570 0.4962900 0.7561841 0.8407874 0.8516889 0.9282502 0.9405219 0.9843210 1.0366625 1.1123258 1.1702579 1.2418216 1.3640219 1.4031318 1.4919024 1.5349090 1.5629452 1.6321768 1.7290959 1.7688815 1.7917604 1.8478003 1.8845234 1.9986485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.43750 350 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716168 -3.5691898 -3.5653870 -3.5629987 -3.5591070 -3.5577266 -3.1218399 -3.1217495 -3.1213248 -3.1213224 -3.1209961 -3.1209729 -3.1209390 -3.1209317 -3.1202305 -3.1201951 -0.6165799 -0.5928195 0.0072083 0.0224601 0.0892146 0.0969965 0.1237531 0.1606586 0.1717658 0.2764573 0.2803721 0.2991488 0.3072936 0.3107715 0.4035762 0.4097322 0.4251060 0.4959147 0.7737848 0.8263081 0.8561701 0.9354373 0.9383493 0.9704833 1.0518592 1.0983860 1.1689471 1.2108919 1.3950968 1.4131282 1.4768544 1.5194086 1.5862207 1.6303466 1.7096787 1.7291118 1.8312354 1.8954340 1.9319145 1.9685902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 507.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.50000 351 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716154 -3.5691890 -3.5653874 -3.5629982 -3.5591065 -3.5577262 -3.1218348 -3.1217415 -3.1213244 -3.1213176 -3.1210028 -3.1209611 -3.1209302 -3.1209121 -3.1202241 -3.1201913 -0.6146789 -0.5948571 0.0087875 0.0201969 0.0890083 0.0969914 0.1243279 0.1610487 0.1716569 0.2773917 0.2798435 0.2993955 0.3072881 0.3108844 0.4047440 0.4127715 0.4205798 0.4955390 0.7853752 0.8142223 0.8598716 0.9370522 0.9386879 0.9647915 1.0619900 1.0881509 1.1813955 1.1879049 1.4121447 1.4175242 1.4692110 1.5043937 1.6178509 1.6188902 1.7028620 1.7050125 1.8589465 1.9224177 1.9519339 1.9536215 1.9874625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.00000 352 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714819 -3.5686612 -3.5659233 -3.5631465 -3.5590302 -3.5578020 -3.1218279 -3.1217543 -3.1213377 -3.1213311 -3.1209945 -3.1209843 -3.1209382 -3.1209333 -3.1202519 -3.1202144 -0.6315526 -0.5681175 0.0088164 0.0449438 0.0766072 0.1038763 0.1087273 0.1464560 0.1800544 0.2570383 0.2797487 0.2816353 0.3015050 0.3038726 0.3929412 0.4292697 0.4304424 0.4764737 0.7371179 0.8078901 0.8443577 0.9409841 0.9939648 1.0066796 1.0688323 1.1461918 1.1687984 1.3300676 1.3721482 1.4173769 1.4768632 1.4801963 1.6097260 1.6324537 1.6498083 1.6895479 1.7337158 1.8786832 1.9763892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.06250 353 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714809 -3.5686611 -3.5659234 -3.5631467 -3.5590301 -3.5578006 -3.1218464 -3.1217555 -3.1213434 -3.1213392 -3.1210043 -3.1209952 -3.1209348 -3.1209300 -3.1202473 -3.1202176 -0.6310357 -0.5687260 0.0082259 0.0439085 0.0776476 0.1036049 0.1090389 0.1469692 0.1800093 0.2573229 0.2794342 0.2824604 0.3014881 0.3039772 0.3932132 0.4190549 0.4414539 0.4756238 0.7359603 0.8100959 0.8477552 0.9384791 0.9890958 1.0103011 1.0615670 1.1502304 1.1750778 1.3246027 1.3561001 1.4120474 1.4643958 1.5236938 1.5961966 1.6072578 1.6870298 1.6970138 1.7276903 1.8830152 1.9592906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.12500 354 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714799 -3.5686609 -3.5659234 -3.5631467 -3.5590305 -3.5577994 -3.1218370 -3.1217541 -3.1213466 -3.1213377 -3.1210080 -3.1209922 -3.1209298 -3.1209182 -3.1202304 -3.1202071 -0.6295051 -0.5705173 0.0066912 0.0410986 0.0803732 0.1027839 0.1099553 0.1483704 0.1798658 0.2581698 0.2790630 0.2841715 0.3014684 0.3042794 0.3940466 0.4104071 0.4511765 0.4743884 0.7338221 0.8156821 0.8566756 0.9315391 0.9810402 1.0159697 1.0456998 1.1568991 1.1882538 1.3095155 1.3339179 1.3926902 1.4785799 1.5509309 1.5905057 1.6008236 1.7111453 1.7186678 1.7267575 1.8891237 1.9239497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.18750 355 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714800 -3.5686606 -3.5659232 -3.5631466 -3.5590303 -3.5577993 -3.1218371 -3.1217534 -3.1213451 -3.1213343 -3.1210008 -3.1209907 -3.1209309 -3.1209182 -3.1202284 -3.1202016 -0.6270251 -0.5733893 0.0047611 0.0371080 0.0839368 0.1016345 0.1112544 0.1503154 0.1796264 0.2595741 0.2787909 0.2861434 0.3014374 0.3047501 0.3954994 0.4047253 0.4537041 0.4772667 0.7331607 0.8232969 0.8658701 0.9239227 0.9741556 1.0200800 1.0297515 1.1590391 1.1936407 1.2991854 1.3193674 1.3792384 1.4732755 1.5558962 1.5768375 1.6534997 1.7027947 1.7426696 1.7515597 1.8804463 1.8962133 1.9698873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.25000 356 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714799 -3.5686617 -3.5659239 -3.5631466 -3.5590314 -3.5577992 -3.1218374 -3.1217572 -3.1213479 -3.1213433 -3.1209990 -3.1209901 -3.1209515 -3.1209300 -3.1202234 -3.1202106 -0.6237108 -0.5771669 0.0030115 0.0325287 0.0874402 0.1006433 0.1125658 0.1524043 0.1792934 0.2614775 0.2784534 0.2879312 0.3013993 0.3052897 0.3976893 0.4023899 0.4487349 0.4840208 0.7358177 0.8324258 0.8647934 0.9249189 0.9694198 1.0084698 1.0305218 1.1548720 1.1802343 1.3035785 1.3137327 1.3727329 1.4623940 1.5452644 1.5803854 1.6922447 1.7135857 1.7504285 1.7914700 1.8502690 1.8652038 1.9673022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.31250 357 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714799 -3.5686619 -3.5659244 -3.5631469 -3.5590299 -3.5577995 -3.1218459 -3.1217605 -3.1213542 -3.1213470 -3.1210112 -3.1209916 -3.1209476 -3.1209338 -3.1202244 -3.1202012 -0.6197532 -0.5815889 0.0018403 0.0279019 0.0900052 0.1004323 0.1136119 0.1543108 0.1789142 0.2637683 0.2778555 0.2892567 0.3013574 0.3057640 0.4006190 0.4032276 0.4410329 0.4898451 0.7427474 0.8422547 0.8511457 0.9360065 0.9668988 0.9921665 1.0377920 1.1455101 1.1604884 1.2836682 1.3409678 1.3723222 1.4655807 1.5225523 1.5849810 1.6788855 1.7639366 1.7673721 1.8035797 1.8189327 1.8645279 1.9944814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.37500 358 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714793 -3.5686620 -3.5659239 -3.5631468 -3.5590297 -3.5577991 -3.1218474 -3.1217606 -3.1213500 -3.1213452 -3.1210032 -3.1209856 -3.1209474 -3.1209244 -3.1202356 -3.1201937 -0.6154904 -0.5862457 0.0013711 0.0237788 0.0911440 0.1012712 0.1142672 0.1558073 0.1785536 0.2662452 0.2768464 0.2900777 0.3013329 0.3060803 0.4037958 0.4066544 0.4328543 0.4931714 0.7541272 0.8301661 0.8540688 0.9480555 0.9662999 0.9770279 1.0472099 1.1226309 1.1590276 1.2546319 1.3719783 1.3816727 1.4649228 1.5219711 1.5675819 1.6689595 1.7460558 1.7791277 1.8084524 1.8406238 1.9155106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.43750 359 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714800 -3.5686627 -3.5659235 -3.5631474 -3.5590303 -3.5577998 -3.1218366 -3.1217570 -3.1213389 -3.1213324 -3.1210091 -3.1209946 -3.1209408 -3.1209369 -3.1202332 -3.1202014 -0.6116507 -0.5903490 0.0014052 0.0208108 0.0913557 0.1024142 0.1145626 0.1567530 0.1782887 0.2685343 0.2755186 0.2904954 0.3013223 0.3062294 0.4067280 0.4111622 0.4253813 0.4943987 0.7694395 0.8091443 0.8629206 0.9544096 0.9665829 0.9670648 1.0596997 1.0979112 1.1713384 1.2235173 1.3839995 1.4122486 1.4505377 1.5321948 1.5569285 1.6487774 1.7227194 1.7598776 1.8537317 1.8883071 1.9485888 1.9950996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 613.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.50000 360 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714803 -3.5686637 -3.5659241 -3.5631479 -3.5590308 -3.5578012 -3.1218407 -3.1217626 -3.1213425 -3.1213336 -3.1210259 -3.1209992 -3.1209538 -3.1209364 -3.1202286 -3.1202179 -0.6098897 -0.5922029 0.0015045 0.0197029 0.0913448 0.1029153 0.1146324 0.1570737 0.1781882 0.2696815 0.2746965 0.2906131 0.3013161 0.3062717 0.4080666 0.4143918 0.4210071 0.4946158 0.7850101 0.7915706 0.8666347 0.9539890 0.9653830 0.9669971 1.0744869 1.0786020 1.1886474 1.1997417 1.3897562 1.4249175 1.4480922 1.5152390 1.5820460 1.6236329 1.7198269 1.7511705 1.8952476 1.9043196 1.9359756 1.9845919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.00000 361 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712697 -3.5681109 -3.5664848 -3.5633654 -3.5589426 -3.5578849 -3.1218340 -3.1217688 -3.1213549 -3.1213421 -3.1210367 -3.1209806 -3.1209390 -3.1209249 -3.1202579 -3.1202209 -0.6243217 -0.5689817 0.0203465 0.0374394 0.0604854 0.1084650 0.1109884 0.1435925 0.1880008 0.2486560 0.2770293 0.2773108 0.2948966 0.3003958 0.3930838 0.4174552 0.4244730 0.4713061 0.7561324 0.8187855 0.8477566 0.9449024 0.9785155 1.0521291 1.0529939 1.1391884 1.1647432 1.3436017 1.3514038 1.3864095 1.4797635 1.4926269 1.6394903 1.6545011 1.6674623 1.7461466 1.7627541 1.8389488 1.9782570 1.9879629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.06250 362 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712702 -3.5681104 -3.5664847 -3.5633653 -3.5589431 -3.5578828 -3.1218365 -3.1217683 -3.1213552 -3.1213450 -3.1210101 -3.1209905 -3.1209343 -3.1209292 -3.1202424 -3.1202056 -0.6238539 -0.5694918 0.0183393 0.0366058 0.0627714 0.1076581 0.1117318 0.1440298 0.1879301 0.2489234 0.2765065 0.2780933 0.2948901 0.3004924 0.3933421 0.4112306 0.4323009 0.4706349 0.7533328 0.8212458 0.8516021 0.9405905 0.9772061 1.0490730 1.0521578 1.1431920 1.1709571 1.3302657 1.3414934 1.3974927 1.4522597 1.5381003 1.6025736 1.6475054 1.7017620 1.7541982 1.7586657 1.8516183 1.9623740 1.9842716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.12500 363 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712705 -3.5681111 -3.5664842 -3.5633651 -3.5589423 -3.5578837 -3.1218300 -3.1217708 -3.1213474 -3.1213460 -3.1210076 -3.1209946 -3.1209293 -3.1209285 -3.1202288 -3.1202057 -0.6224705 -0.5709976 0.0135932 0.0342553 0.0683601 0.1060763 0.1130754 0.1452285 0.1877252 0.2497368 0.2760347 0.2791772 0.2948738 0.3007531 0.3941540 0.4050022 0.4425492 0.4693036 0.7475235 0.8267074 0.8606025 0.9310304 0.9736484 1.0391698 1.0531547 1.1517512 1.1844770 1.3031913 1.3336879 1.3876755 1.4567878 1.5568772 1.6074709 1.6212732 1.7273535 1.7659871 1.7765355 1.8720327 1.9333626 1.9752485 1.9804936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.18750 364 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712702 -3.5681109 -3.5664837 -3.5633654 -3.5589431 -3.5578830 -3.1218252 -3.1217659 -3.1213487 -3.1213461 -3.1210084 -3.1209993 -3.1209322 -3.1209265 -3.1202259 -3.1202067 -0.6202321 -0.5734203 0.0080938 0.0307950 0.0752624 0.1043061 0.1143505 0.1469043 0.1873944 0.2511132 0.2755693 0.2802813 0.2948526 0.3010761 0.3956562 0.4017239 0.4488415 0.4703243 0.7426177 0.8335291 0.8648804 0.9266181 0.9688899 1.0263700 1.0560315 1.1563185 1.1931236 1.2907095 1.3249774 1.3722360 1.4579675 1.5488367 1.5885368 1.6702208 1.7313759 1.7782627 1.8057434 1.8717167 1.9098566 1.9447544 1.9773148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.25000 365 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712705 -3.5681110 -3.5664838 -3.5633649 -3.5589439 -3.5578826 -3.1218264 -3.1217636 -3.1213487 -3.1213448 -3.1210119 -3.1210012 -3.1209382 -3.1209362 -3.1202308 -3.1202170 -0.6172471 -0.5766250 0.0030457 0.0267587 0.0821921 0.1027055 0.1151453 0.1487309 0.1869779 0.2530152 0.2748697 0.2812495 0.2948254 0.3013667 0.3981941 0.4012982 0.4476319 0.4763763 0.7408663 0.8416385 0.8547184 0.9362257 0.9644341 1.0128061 1.0599784 1.1507683 1.1881236 1.3024957 1.3180790 1.3629377 1.4456749 1.5391909 1.5790167 1.7268249 1.7406703 1.7679698 1.8263378 1.8449042 1.8964016 1.9511317 1.9934328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.31250 366 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712708 -3.5681114 -3.5664852 -3.5633658 -3.5589427 -3.5578829 -3.1218425 -3.1217766 -3.1213663 -3.1213639 -3.1210191 -3.1210086 -3.1209421 -3.1209313 -3.1202296 -3.1202105 -0.6136921 -0.5804023 -0.0009810 0.0227241 0.0882460 0.1018122 0.1151298 0.1504223 0.1865277 0.2553295 0.2737631 0.2819866 0.2947845 0.3015495 0.4018441 0.4030364 0.4424514 0.4835255 0.7432681 0.8359721 0.8509028 0.9507634 0.9629316 0.9995574 1.0640701 1.1355572 1.1816710 1.2958275 1.3405420 1.3582487 1.4427790 1.5117220 1.5872503 1.7210411 1.7622102 1.7691891 1.8211268 1.8498371 1.9087838 1.9732272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.37500 367 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712709 -3.5681117 -3.5664848 -3.5633659 -3.5589424 -3.5578835 -3.1218488 -3.1217820 -3.1213736 -3.1213626 -3.1210227 -3.1210081 -3.1209486 -3.1209310 -3.1202455 -3.1202145 -0.6098717 -0.5844124 -0.0037872 0.0192688 0.0923048 0.1025836 0.1141183 0.1517692 0.1861342 0.2578540 0.2722025 0.2825062 0.2947568 0.3016418 0.4051810 0.4068206 0.4364930 0.4888287 0.7501103 0.8152559 0.8605096 0.9542311 0.9713242 0.9884695 1.0679455 1.1175956 1.1835483 1.2708689 1.3580240 1.3794685 1.4400133 1.5058258 1.5733771 1.6851836 1.7590463 1.7843329 1.8325447 1.8772945 1.9444282 1.9884614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.43750 368 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712707 -3.5681125 -3.5664853 -3.5633667 -3.5589441 -3.5578842 -3.1218448 -3.1217773 -3.1213841 -3.1213651 -3.1210362 -3.1210153 -3.1209567 -3.1209477 -3.1202457 -3.1202202 -0.6064318 -0.5879800 -0.0053950 0.0169239 0.0938181 0.1054463 0.1120740 0.1526254 0.1858588 0.2601220 0.2705104 0.2828109 0.2947439 0.3016742 0.4082936 0.4101005 0.4315725 0.4917339 0.7610909 0.7954070 0.8685276 0.9516979 0.9790589 0.9825371 1.0713307 1.1039817 1.1949806 1.2424804 1.3628927 1.4086806 1.4350575 1.5290745 1.5436987 1.6385790 1.7643631 1.8154510 1.8228385 1.9192581 1.9456708 1.9885882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 535.176 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.50000 369 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712715 -3.5681133 -3.5664850 -3.5633667 -3.5589434 -3.5578853 -3.1218440 -3.1217752 -3.1213657 -3.1213652 -3.1210351 -3.1210176 -3.1209622 -3.1209427 -3.1202375 -3.1202278 -0.6048503 -0.5896067 -0.0059124 0.0160897 0.0940798 0.1084264 0.1096144 0.1529178 0.1857630 0.2611770 0.2696492 0.2829126 0.2947405 0.3016885 0.4102764 0.4107952 0.4295692 0.4926081 0.7722928 0.7811841 0.8718386 0.9498971 0.9804399 0.9821316 1.0728985 1.0988651 1.2112105 1.2201580 1.3669139 1.4065417 1.4513036 1.5198706 1.5546551 1.6091499 1.7693661 1.8072423 1.8589516 1.8888720 1.9729414 1.9953521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.00000 370 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709906 -3.5675462 -3.5670598 -3.5636511 -3.5588460 -3.5579740 -3.1218448 -3.1217689 -3.1213777 -3.1213510 -3.1210045 -3.1209794 -3.1209419 -3.1209174 -3.1202424 -3.1202087 -0.6166522 -0.5706155 0.0242514 0.0394406 0.0455984 0.1117175 0.1135239 0.1404848 0.1966509 0.2418650 0.2723650 0.2738768 0.2881480 0.2966186 0.3911599 0.4078509 0.4217291 0.4653574 0.7750073 0.8304143 0.8535125 0.9415216 0.9592553 1.0321811 1.0933510 1.1483798 1.1652115 1.3385218 1.3505822 1.3722415 1.4859974 1.5112896 1.6192590 1.6717936 1.7158576 1.7725481 1.8077461 1.8266188 1.9161094 1.9561498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.06250 371 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709909 -3.5675469 -3.5670597 -3.5636511 -3.5588465 -3.5579753 -3.1218479 -3.1217666 -3.1213811 -3.1213469 -3.1210326 -3.1209903 -3.1209326 -3.1209239 -3.1202473 -3.1202098 -0.6162443 -0.5710187 0.0215547 0.0344888 0.0525459 0.1103819 0.1148732 0.1408407 0.1965607 0.2421210 0.2723710 0.2739204 0.2881387 0.2966459 0.3913642 0.4051990 0.4266951 0.4649543 0.7703572 0.8329023 0.8575637 0.9360175 0.9588083 1.0341321 1.0911708 1.1449880 1.1768381 1.3132767 1.3675443 1.3751149 1.4547236 1.5543344 1.5921531 1.6717880 1.7251177 1.7853668 1.8093864 1.8377548 1.9160197 1.9424772 1.9926116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.12500 372 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709920 -3.5675468 -3.5670591 -3.5636508 -3.5588458 -3.5579764 -3.1218412 -3.1217671 -3.1213685 -3.1213475 -3.1210111 -3.1210004 -3.1209337 -3.1209195 -3.1202401 -3.1202045 -0.6150392 -0.5722090 0.0148360 0.0295473 0.0622980 0.1084002 0.1168375 0.1418231 0.1963018 0.2428913 0.2723007 0.2740688 0.2881242 0.2967057 0.3921192 0.4021313 0.4360603 0.4640644 0.7608024 0.8376979 0.8640722 0.9280604 0.9570125 1.0339098 1.0894933 1.1428201 1.1973686 1.2890010 1.3580629 1.3841708 1.4408697 1.5508867 1.6202586 1.6356676 1.7605983 1.7996752 1.8285087 1.8570706 1.9103346 1.9160814 1.9483465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.18750 373 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709931 -3.5675473 -3.5670597 -3.5636514 -3.5588466 -3.5579763 -3.1218413 -3.1217805 -3.1213752 -3.1213716 -3.1210215 -3.1210141 -3.1209438 -3.1209356 -3.1202377 -3.1202140 -0.6130935 -0.5741343 0.0071486 0.0250243 0.0718794 0.1063926 0.1186074 0.1432176 0.1958975 0.2441759 0.2719341 0.2743220 0.2880917 0.2967357 0.3938804 0.4011693 0.4445558 0.4642981 0.7518257 0.8433184 0.8590178 0.9333292 0.9539550 1.0263827 1.0921179 1.1387731 1.2149180 1.2794563 1.3445227 1.3763192 1.4404273 1.5382510 1.5896447 1.6872152 1.7779272 1.8058681 1.8478988 1.8628286 1.8964772 1.9009133 1.9417714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.25000 374 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709928 -3.5675474 -3.5670599 -3.5636510 -3.5588480 -3.5579756 -3.1218333 -3.1217821 -3.1213698 -3.1213639 -3.1210278 -3.1210207 -3.1209422 -3.1209357 -3.1202344 -3.1202247 -0.6105072 -0.5766982 0.0001863 0.0204451 0.0806954 0.1045858 0.1197545 0.1447983 0.1954183 0.2459459 0.2710305 0.2747003 0.2880633 0.2967388 0.3970067 0.4021445 0.4473813 0.4690843 0.7459267 0.8409430 0.8511593 0.9502106 0.9512148 1.0148975 1.0951939 1.1291356 1.2207226 1.2925334 1.3334679 1.3685616 1.4296765 1.5387019 1.5612174 1.7426611 1.7866296 1.7882845 1.8078255 1.8894488 1.9010835 1.9126747 1.9685610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2249.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.31250 375 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709925 -3.5675470 -3.5670592 -3.5636507 -3.5588450 -3.5579754 -3.1218337 -3.1217799 -3.1213672 -3.1213619 -3.1210202 -3.1210037 -3.1209314 -3.1209214 -3.1202272 -3.1202080 -0.6074388 -0.5797460 -0.0054269 0.0161161 0.0883227 0.1032942 0.1199430 0.1463438 0.1949380 0.2481087 0.2695766 0.2751139 0.2880353 0.2967213 0.4008986 0.4047513 0.4452534 0.4768940 0.7440398 0.8207492 0.8587500 0.9473103 0.9701662 1.0027744 1.0945032 1.1191133 1.2207402 1.3074484 1.3350461 1.3602818 1.4263235 1.5080900 1.5737657 1.7267882 1.7573521 1.8002894 1.8379853 1.8894998 1.9148892 1.9402835 1.9959041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.37500 376 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709927 -3.5675477 -3.5670592 -3.5636512 -3.5588464 -3.5579763 -3.1218370 -3.1217814 -3.1213756 -3.1213654 -3.1210276 -3.1210186 -3.1209459 -3.1209347 -3.1202456 -3.1202148 -0.6041544 -0.5830152 -0.0094624 0.0125312 0.0940099 0.1031304 0.1190882 0.1476356 0.1945216 0.2503936 0.2677328 0.2754666 0.2880075 0.2967046 0.4043047 0.4084934 0.4418624 0.4837627 0.7463659 0.8008879 0.8669022 0.9454735 0.9830025 0.9923451 1.0894780 1.1157079 1.2240674 1.2914773 1.3534244 1.3673005 1.4242169 1.5004423 1.5658720 1.6788204 1.7579184 1.8088995 1.8764652 1.8906531 1.9378166 1.9543258 1.9708538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2068.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 565.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.496 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.43750 377 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709932 -3.5675479 -3.5670606 -3.5636513 -3.5588474 -3.5579777 -3.1218392 -3.1217850 -3.1213900 -3.1213773 -3.1210502 -3.1210268 -3.1209620 -3.1209508 -3.1202500 -3.1202321 -0.6012037 -0.5859570 -0.0118686 0.0101578 0.0966326 0.1048404 0.1175428 0.1484901 0.1942382 0.2523605 0.2659934 0.2757004 0.2879863 0.2967058 0.4068748 0.4115135 0.4391458 0.4881304 0.7523822 0.7838610 0.8735971 0.9445903 0.9837187 0.9890957 1.0858764 1.1166995 1.2334397 1.2694847 1.3520823 1.3870292 1.4285353 1.5226236 1.5362637 1.6311444 1.7887928 1.8181352 1.8677158 1.8889610 1.9229403 1.9621806 1.9947441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.50000 378 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709934 -3.5675480 -3.5670606 -3.5636518 -3.5588474 -3.5579777 -3.1218387 -3.1217832 -3.1213802 -3.1213796 -3.1210473 -3.1210257 -3.1209627 -3.1209485 -3.1202452 -3.1202321 -0.5998452 -0.5873125 -0.0126646 0.0093264 0.0971258 0.1062321 0.1165840 0.1487878 0.1941397 0.2532099 0.2652204 0.2757825 0.2879825 0.2967094 0.4079593 0.4125337 0.4381463 0.4896018 0.7577135 0.7747886 0.8763069 0.9442391 0.9819391 0.9888433 1.0850324 1.1176795 1.2466464 1.2515217 1.3533895 1.3836593 1.4471074 1.5131632 1.5444029 1.6034056 1.8214339 1.8233298 1.8545024 1.8632915 1.9208733 1.9615859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.00000 379 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706481 -3.5676389 -3.5669789 -3.5639978 -3.5587431 -3.5580748 -3.1218415 -3.1217751 -3.1213854 -3.1213497 -3.1210249 -3.1210002 -3.1209307 -3.1209213 -3.1202440 -3.1202338 -0.6088203 -0.5731855 0.0190936 0.0328783 0.0525257 0.1124896 0.1163813 0.1372455 0.2056018 0.2366350 0.2679036 0.2704633 0.2818855 0.2915949 0.3882394 0.4002734 0.4226694 0.4587130 0.7937492 0.8425515 0.8606837 0.9338882 0.9399853 1.0084753 1.1228022 1.1660797 1.1697462 1.3145909 1.3436365 1.4121450 1.4979356 1.5324324 1.5952048 1.6755928 1.7361025 1.7416996 1.8225517 1.8599898 1.9194809 1.9304534 1.9876076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.06250 380 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706487 -3.5676393 -3.5669792 -3.5639982 -3.5587428 -3.5580762 -3.1218409 -3.1217867 -3.1213853 -3.1213696 -3.1210292 -3.1210199 -3.1209482 -3.1209221 -3.1202469 -3.1202214 -0.6084833 -0.5734736 0.0170680 0.0292498 0.0572314 0.1114878 0.1175998 0.1375325 0.2054943 0.2368726 0.2679264 0.2703496 0.2818712 0.2915553 0.3885726 0.3999350 0.4256318 0.4586415 0.7873027 0.8446898 0.8636972 0.9281511 0.9414607 1.0151111 1.1143069 1.1586233 1.1863181 1.3014638 1.3599565 1.4067655 1.4679976 1.5654144 1.5797284 1.6811889 1.7235040 1.7661191 1.8321058 1.8615077 1.9057606 1.9322476 1.9655688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.12500 381 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706498 -3.5676391 -3.5669797 -3.5639985 -3.5587425 -3.5580771 -3.1218439 -3.1217877 -3.1213902 -3.1213708 -3.1210379 -3.1210180 -3.1209396 -3.1209379 -3.1202439 -3.1202170 -0.6074896 -0.5743290 0.0113310 0.0234628 0.0661498 0.1097205 0.1199174 0.1383199 0.2051951 0.2375847 0.2679854 0.2699813 0.2818409 0.2914558 0.3898453 0.3997809 0.4329581 0.4585384 0.7743412 0.8480281 0.8630610 0.9270872 0.9426581 1.0250327 1.1043038 1.1471222 1.2112935 1.2879450 1.3748597 1.3952552 1.4451597 1.5336129 1.6319734 1.6488450 1.7542768 1.7950324 1.8523899 1.8605268 1.8791729 1.9111636 1.9510522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.18750 382 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706497 -3.5676394 -3.5669791 -3.5639986 -3.5587437 -3.5580766 -3.1218465 -3.1217871 -3.1213882 -3.1213626 -3.1210277 -3.1210198 -3.1209416 -3.1209380 -3.1202430 -3.1202295 -0.6058905 -0.5757209 0.0037799 0.0180405 0.0754706 0.1079257 0.1222915 0.1394590 0.2047519 0.2387478 0.2679565 0.2693685 0.2818032 0.2913254 0.3924987 0.4006128 0.4416644 0.4591309 0.7617046 0.8446143 0.8565365 0.9350206 0.9494854 1.0247498 1.1062438 1.1304766 1.2344476 1.2845407 1.3611060 1.3974455 1.4333615 1.5188703 1.5932570 1.7032037 1.7728611 1.8092763 1.8352201 1.8738064 1.8791518 1.8905215 1.9645537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 502.668 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.25000 383 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706503 -3.5676384 -3.5669793 -3.5639974 -3.5587414 -3.5580760 -3.1218441 -3.1217858 -3.1213866 -3.1213624 -3.1210184 -3.1210156 -3.1209367 -3.1209203 -3.1202372 -3.1202101 -0.6037754 -0.5775926 -0.0035691 0.0128234 0.0841191 0.1063316 0.1240933 0.1408312 0.2042455 0.2403224 0.2672806 0.2689967 0.2817692 0.2912189 0.3964253 0.4025642 0.4474855 0.4629573 0.7520428 0.8256748 0.8608439 0.9359463 0.9684144 1.0152448 1.1111947 1.1171573 1.2480582 1.2943963 1.3472485 1.3966903 1.4188062 1.5320106 1.5474594 1.7373872 1.7711043 1.8022789 1.8127718 1.8749678 1.8908340 1.9331829 1.9935071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.31250 384 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706500 -3.5676391 -3.5669791 -3.5639984 -3.5587423 -3.5580761 -3.1218435 -3.1217936 -3.1213858 -3.1213670 -3.1210311 -3.1210260 -3.1209305 -3.1209261 -3.1202334 -3.1202174 -0.6012817 -0.5798444 -0.0097324 0.0080433 0.0915665 0.1051570 0.1248782 0.1423029 0.2037463 0.2421626 0.2657698 0.2690466 0.2817325 0.2911506 0.4006043 0.4056546 0.4484482 0.4707341 0.7462614 0.8053757 0.8672101 0.9348867 0.9851634 1.0037038 1.0983133 1.1250571 1.2524390 1.3175277 1.3356776 1.3847051 1.4188047 1.5106757 1.5505152 1.7058132 1.7611300 1.7808149 1.8623878 1.8838277 1.9013904 1.9688838 1.9882246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.37500 385 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706503 -3.5676392 -3.5669786 -3.5639981 -3.5587433 -3.5580764 -3.1218333 -3.1217958 -3.1213767 -3.1213671 -3.1210368 -3.1210312 -3.1209402 -3.1209343 -3.1202493 -3.1202168 -0.5986299 -0.5822926 -0.0142882 0.0041675 0.0971650 0.1048168 0.1246002 0.1436581 0.2033348 0.2440554 0.2639801 0.2691919 0.2817072 0.2911429 0.4039690 0.4093526 0.4476299 0.4784745 0.7445045 0.7872744 0.8736784 0.9343354 0.9893484 0.9957879 1.0948239 1.1294138 1.2572083 1.3224420 1.3472118 1.3700161 1.4184099 1.5038161 1.5463518 1.6725085 1.7410745 1.7891447 1.8664183 1.9034140 1.9254157 1.9553760 1.9812386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.43750 386 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5706514 -3.5676393 -3.5669798 -3.5639978 -3.5587436 -3.5580783 -3.1218332 -3.1217941 -3.1213823 -3.1213777 -3.1210500 -3.1210287 -3.1209580 -3.1209515 -3.1202510 -3.1202349 -0.5962596 -0.5845270 -0.0170605 0.0016367 0.0998476 0.1059201 0.1237337 0.1446059 0.2030628 0.2455904 0.2624537 0.2693010 0.2816900 0.2911618 0.4062364 0.4121475 0.4467964 0.4837936 0.7461755 0.7732614 0.8787473 0.9347355 0.9834611 0.9924397 1.0988211 1.1305724 1.2657694 1.3117540 1.3587629 1.3650651 1.4196310 1.5185564 1.5274409 1.6347559 1.7600597 1.7949000 1.8589270 1.8714166 1.9203125 1.9619400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.50000 387 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5706519 -3.5676397 -3.5669801 -3.5639972 -3.5587428 -3.5580783 -3.1218370 -3.1217992 -3.1213841 -3.1213758 -3.1210492 -3.1210304 -3.1209533 -3.1209474 -3.1202464 -3.1202357 -0.5951695 -0.5855698 -0.0179882 0.0007568 0.1003523 0.1068794 0.1232314 0.1449481 0.2029691 0.2462111 0.2618337 0.2693415 0.2816837 0.2911771 0.4070884 0.4131297 0.4464879 0.4856713 0.7482171 0.7670363 0.8807204 0.9351481 0.9808156 0.9903462 1.1016192 1.1305226 1.2717816 1.3060517 1.3555092 1.3642360 1.4324869 1.4981162 1.5476665 1.6105556 1.7893746 1.7942523 1.8297102 1.8643362 1.9239522 1.9577370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.00000 388 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702487 -3.5682130 -3.5664171 -3.5644010 -3.5586343 -3.5581832 -3.1218370 -3.1218047 -3.1213984 -3.1213901 -3.1210539 -3.1210383 -3.1209542 -3.1209262 -3.1202506 -3.1202492 -0.6011165 -0.5768006 0.0145391 0.0229501 0.0670120 0.1098238 0.1195669 0.1339085 0.2142293 0.2328960 0.2646620 0.2670735 0.2769839 0.2854075 0.3862015 0.3944537 0.4261749 0.4516270 0.8121960 0.8532849 0.8677783 0.9218715 0.9276724 0.9844167 1.1471552 1.1673080 1.1844243 1.2788547 1.3761587 1.4569136 1.5176609 1.5544359 1.5725614 1.6507799 1.6824989 1.7256265 1.8166229 1.8951223 1.9436581 1.9687086 1.9751203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2079.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 528.175 Mflops Seclr4(Backtransform (CPU)) : 0.020 215.531 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.06250 389 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702489 -3.5682130 -3.5664173 -3.5644013 -3.5586342 -3.5581836 -3.1218368 -3.1218033 -3.1213993 -3.1213943 -3.1210433 -3.1210324 -3.1209569 -3.1209420 -3.1202518 -3.1202289 -0.6008619 -0.5769715 0.0127534 0.0208352 0.0696335 0.1095876 0.1203174 0.1341642 0.2141195 0.2330953 0.2646025 0.2669455 0.2769718 0.2853676 0.3868141 0.3950692 0.4280911 0.4518991 0.8043013 0.8538547 0.8678262 0.9188073 0.9316029 0.9938060 1.1292950 1.1665175 1.1971862 1.2830637 1.3806332 1.4459428 1.4943237 1.5469188 1.5951301 1.6552844 1.6963942 1.7252329 1.8192631 1.8871387 1.9301632 1.9512755 1.9923781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.12500 390 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702483 -3.5682127 -3.5664164 -3.5644006 -3.5586334 -3.5581832 -3.1218327 -3.1217990 -3.1213912 -3.1213720 -3.1210323 -3.1210061 -3.1209406 -3.1209361 -3.1202428 -3.1202197 -0.6001134 -0.5774810 0.0076988 0.0161176 0.0758722 0.1089631 0.1223214 0.1348674 0.2138234 0.2336829 0.2644494 0.2665195 0.2769435 0.2852883 0.3888215 0.3967215 0.4334679 0.4527464 0.7885867 0.8480976 0.8654015 0.9195520 0.9436088 1.0111340 1.1092242 1.1479666 1.2246810 1.2913579 1.3881425 1.4223412 1.4772827 1.5122635 1.6243222 1.6661879 1.7005557 1.7648741 1.8197013 1.8511521 1.9248678 1.9355847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.18750 391 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702488 -3.5682113 -3.5664170 -3.5644005 -3.5586332 -3.5581834 -3.1218377 -3.1217945 -3.1213899 -3.1213609 -3.1210417 -3.1210181 -3.1209350 -3.1209269 -3.1202391 -3.1202218 -0.5989158 -0.5783217 0.0007381 0.0106359 0.0832952 0.1081425 0.1249255 0.1358705 0.2133912 0.2346225 0.2642387 0.2657303 0.2769090 0.2851992 0.3922816 0.3990905 0.4410354 0.4544012 0.7728311 0.8304965 0.8672455 0.9213383 0.9645016 1.0202684 1.1015007 1.1266921 1.2488645 1.2983496 1.3814098 1.4145926 1.4631754 1.4961079 1.5916799 1.6904586 1.7332408 1.7891013 1.7987154 1.8550898 1.9131508 1.9345855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 1005.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.41667 0.25000 392 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702489 -3.5682118 -3.5664156 -3.5643998 -3.5586332 -3.5581821 -3.1218385 -3.1217930 -3.1213906 -3.1213598 -3.1210282 -3.1210147 -3.1209396 -3.1209219 -3.1202370 -3.1202139 -0.5973448 -0.5794713 -0.0063970 0.0050576 0.0904808 0.1073330 0.1273250 0.1371224 0.2129036 0.2358400 0.2638450 0.2647634 0.2768793 0.2851598 0.3967129 0.4020603 0.4480578 0.4582020 0.7598345 0.8099150 0.8715243 0.9221048 0.9857740 1.0151074 1.0992740 1.1195307 1.2629697 1.3031841 1.3739501 1.4153137 1.4450066 1.5077320 1.5492633 1.6965228 1.7259170 1.7730620 1.8252392 1.8851245 1.9200025 1.9451124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.31250 393 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702485 -3.5682120 -3.5664156 -3.5643998 -3.5586334 -3.5581823 -3.1218358 -3.1217930 -3.1213922 -3.1213605 -3.1210367 -3.1210162 -3.1209309 -3.1209244 -3.1202348 -3.1202174 -0.5955120 -0.5808823 -0.0126111 -0.0000780 0.0966735 0.1067403 0.1288265 0.1386184 0.2124517 0.2372169 0.2627162 0.2642911 0.2768516 0.2851739 0.4010420 0.4056044 0.4516159 0.4655358 0.7505873 0.7907556 0.8765299 0.9222813 0.9969531 1.0048993 1.0944715 1.1298205 1.2674401 1.3107267 1.3727837 1.4192148 1.4294610 1.5139062 1.5249358 1.6859836 1.7049312 1.7466100 1.8543096 1.8997795 1.9429322 1.9669373 1.9936016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.37500 394 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702500 -3.5682128 -3.5664158 -3.5644005 -3.5586343 -3.5581831 -3.1218459 -3.1218007 -3.1213956 -3.1213666 -3.1210398 -3.1210314 -3.1209456 -3.1209390 -3.1202528 -3.1202251 -0.5935864 -0.5824511 -0.0173269 -0.0042152 0.1011820 0.1067183 0.1292763 0.1401391 0.2120850 0.2385565 0.2612801 0.2641447 0.2768246 0.2852237 0.4043923 0.4092006 0.4532420 0.4733156 0.7453044 0.7748344 0.8812086 0.9224368 0.9915254 0.9990385 1.1007860 1.1370251 1.2714708 1.3240551 1.3747587 1.4050183 1.4220153 1.5093014 1.5235154 1.6644654 1.7080390 1.7272526 1.8330436 1.8899074 1.9692518 1.9812668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 557.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.451 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.43750 395 MATRIX SIZE 551 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702513 -3.5682134 -3.5664168 -3.5644011 -3.5586347 -3.5581846 -3.1218555 -3.1218149 -3.1214000 -3.1213799 -3.1210560 -3.1210474 -3.1209582 -3.1209434 -3.1202581 -3.1202450 -0.5918841 -0.5839151 -0.0202469 -0.0068966 0.1031986 0.1077135 0.1291201 0.1412576 0.2118464 0.2395770 0.2601434 0.2640777 0.2768028 0.2852780 0.4065591 0.4117637 0.4541491 0.4788697 0.7435541 0.7635422 0.8845459 0.9228718 0.9846298 0.9928485 1.1111439 1.1381089 1.2807949 1.3405712 1.3683155 1.3868461 1.4185346 1.5015758 1.5334705 1.6413279 1.7133453 1.7361305 1.8176339 1.8385062 1.9796160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.50000 396 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702513 -3.5682119 -3.5664164 -3.5644005 -3.5586337 -3.5581844 -3.1218389 -3.1218058 -3.1213863 -3.1213752 -3.1210433 -3.1210375 -3.1209458 -3.1209336 -3.1202502 -3.1202423 -0.5911055 -0.5846090 -0.0212327 -0.0078238 0.1035641 0.1084376 0.1289709 0.1416678 0.2117720 0.2399762 0.2597120 0.2640652 0.2768094 0.2853020 0.4073401 0.4126590 0.4544743 0.4808709 0.7436126 0.7590876 0.8857597 0.9231590 0.9820892 0.9899568 1.1162534 1.1370168 1.2881407 1.3471938 1.3641307 1.3744934 1.4249871 1.4862903 1.5514188 1.6234081 1.7177533 1.7547152 1.8043308 1.8145999 1.9849616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2079.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.00000 397 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697975 -3.5687700 -3.5658692 -3.5648517 -3.5585216 -3.5582950 -3.1218275 -3.1218106 -3.1213982 -3.1213796 -3.1210419 -3.1210297 -3.1209518 -3.1209367 -3.1202511 -3.1202491 -0.5938281 -0.5814954 0.0121860 0.0161635 0.0810501 0.1033893 0.1230447 0.1303889 0.2216312 0.2301142 0.2629326 0.2642589 0.2744885 0.2793255 0.3858935 0.3901610 0.4313172 0.4444406 0.8298385 0.8552260 0.8768134 0.9051816 0.9300163 0.9618412 1.1678751 1.1697126 1.1921274 1.2446709 1.4318725 1.4934777 1.5462307 1.5462694 1.5822110 1.5919339 1.6494120 1.6799268 1.8328685 1.8835982 1.9721402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.06250 398 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697967 -3.5687699 -3.5658688 -3.5648519 -3.5585214 -3.5582935 -3.1218286 -3.1218102 -3.1213949 -3.1213891 -3.1210310 -3.1210246 -3.1209446 -3.1209408 -3.1202334 -3.1202275 -0.5936672 -0.5815497 0.0105220 0.0144563 0.0827223 0.1038012 0.1235210 0.1306704 0.2215501 0.2302303 0.2627958 0.2641349 0.2744962 0.2793340 0.3867377 0.3910780 0.4326692 0.4450596 0.8212039 0.8503884 0.8766182 0.9046136 0.9376276 0.9724123 1.1424750 1.1636147 1.2114594 1.2573719 1.4330824 1.4742868 1.5206967 1.5406780 1.5816132 1.6259503 1.6607489 1.6919514 1.8210360 1.8657780 1.9727457 1.9881003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 519.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.12500 399 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697966 -3.5687701 -3.5658677 -3.5648518 -3.5585217 -3.5582942 -3.1218266 -3.1218098 -3.1213936 -3.1213792 -3.1210376 -3.1210294 -3.1209448 -3.1209359 -3.1202453 -3.1202363 -0.5931970 -0.5817165 0.0059007 0.0101410 0.0869556 0.1047698 0.1249289 0.1314507 0.2213280 0.2305715 0.2624280 0.2637218 0.2745133 0.2793530 0.3892359 0.3935246 0.4366075 0.4468855 0.8036741 0.8350005 0.8772440 0.9053781 0.9575707 0.9937520 1.1166673 1.1391173 1.2407167 1.2791601 1.4312242 1.4454294 1.4893572 1.5289047 1.5791472 1.6450802 1.6900849 1.7436147 1.7957587 1.8250266 1.9691167 1.9854628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 496.443 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.18750 400 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697961 -3.5687694 -3.5658676 -3.5648509 -3.5585203 -3.5582938 -3.1218239 -3.1218065 -3.1213944 -3.1213839 -3.1210340 -3.1210207 -3.1209332 -3.1209307 -3.1202377 -3.1202299 -0.5924533 -0.5820053 -0.0004965 0.0045397 0.0922634 0.1057922 0.1271071 0.1325906 0.2210250 0.2311061 0.2619484 0.2630072 0.2745348 0.2794103 0.3931238 0.3969307 0.4426459 0.4499146 0.7854508 0.8147972 0.8796762 0.9069997 0.9817185 1.0113596 1.1002477 1.1165403 1.2638616 1.2947775 1.4151934 1.4345352 1.4794393 1.5143261 1.5677697 1.6299082 1.7369708 1.7627113 1.7856705 1.8267424 1.9480542 1.9894925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.25000 401 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697957 -3.5687695 -3.5658677 -3.5648517 -3.5585215 -3.5582926 -3.1218239 -3.1218092 -3.1213966 -3.1213824 -3.1210328 -3.1210280 -3.1209378 -3.1209313 -3.1202321 -3.1202160 -0.5914944 -0.5824262 -0.0072416 -0.0013806 0.0974577 0.1065832 0.1295378 0.1339882 0.2207055 0.2317841 0.2613932 0.2620811 0.2745503 0.2794926 0.3977099 0.4007782 0.4494026 0.4545204 0.7695832 0.7948981 0.8831528 0.9086380 1.0004196 1.0139426 1.0950133 1.1103015 1.2745689 1.2987892 1.4142375 1.4284879 1.4874366 1.4993837 1.5413167 1.6240830 1.7106022 1.7329936 1.8457581 1.8954602 1.9117932 1.9734306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.31250 402 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697969 -3.5687691 -3.5658677 -3.5648513 -3.5585211 -3.5582934 -3.1218310 -3.1218049 -3.1213966 -3.1213741 -3.1210437 -3.1210320 -3.1209360 -3.1209279 -3.1202365 -3.1202198 -0.5904013 -0.5829807 -0.0132854 -0.0068410 0.1018316 0.1071673 0.1315161 0.1356408 0.2204242 0.2325286 0.2606543 0.2612723 0.2745682 0.2795881 0.4020538 0.4047250 0.4546972 0.4613324 0.7572703 0.7775789 0.8868048 0.9098975 1.0033113 1.0063758 1.0988142 1.1225970 1.2761735 1.2983972 1.4242044 1.4345579 1.4685620 1.5070684 1.5145042 1.6263969 1.6761034 1.7106034 1.8639529 1.9099932 1.9340090 1.9783992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.37500 403 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697974 -3.5687692 -3.5658675 -3.5648519 -3.5585217 -3.5582946 -3.1218388 -3.1218088 -3.1213960 -3.1213735 -3.1210433 -3.1210346 -3.1209466 -3.1209400 -3.1202541 -3.1202405 -0.5892841 -0.5836404 -0.0179742 -0.0112064 0.1048618 0.1078032 0.1326846 0.1373324 0.2202109 0.2332292 0.2597229 0.2608277 0.2745698 0.2796791 0.4054427 0.4082394 0.4585294 0.4683745 0.7489465 0.7640327 0.8897964 0.9106359 0.9939321 0.9989531 1.1114633 1.1339268 1.2798057 1.3053090 1.4265080 1.4338556 1.4442913 1.5024642 1.5193106 1.6290638 1.6606842 1.6970613 1.8239848 1.8621037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.932 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.43750 404 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697983 -3.5687703 -3.5658682 -3.5648521 -3.5585220 -3.5582950 -3.1218466 -3.1218267 -3.1213849 -3.1213732 -3.1210485 -3.1210383 -3.1209452 -3.1209387 -3.1202511 -3.1202463 -0.5883246 -0.5842943 -0.0209212 -0.0140138 0.1061749 0.1087460 0.1332344 0.1385643 0.2200844 0.2337395 0.2590166 0.2605815 0.2745637 0.2797459 0.4076172 0.4106143 0.4610742 0.4734385 0.7445179 0.7551337 0.8915871 0.9109491 0.9870075 0.9917084 1.1226397 1.1380506 1.2912133 1.3212291 1.3994823 1.4111141 1.4534545 1.4990213 1.5336829 1.6217562 1.6633077 1.7034020 1.7932059 1.8129950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 554.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.50000 405 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697993 -3.5687710 -3.5658683 -3.5648527 -3.5585222 -3.5582954 -3.1218504 -3.1218363 -3.1213908 -3.1213808 -3.1210632 -3.1210470 -3.1209478 -3.1209422 -3.1202525 -3.1202500 -0.5878945 -0.5846168 -0.0219246 -0.0149811 0.1064434 0.1092375 0.1333889 0.1390100 0.2200372 0.2339257 0.2587519 0.2604981 0.2745607 0.2797661 0.4083755 0.4114325 0.4619859 0.4752646 0.7432756 0.7519064 0.8921492 0.9110181 0.9846660 0.9888406 1.1272313 1.1380032 1.3005795 1.3310388 1.3898614 1.3915828 1.4620021 1.4910732 1.5462452 1.6133213 1.6668843 1.7166511 1.7835356 1.7845830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 664.916 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.00000 406 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693010 -3.5693010 -3.5653437 -3.5653437 -3.5584082 -3.5584082 -3.1218167 -3.1218167 -3.1213782 -3.1213782 -3.1210205 -3.1210205 -3.1209537 -3.1209537 -3.1202514 -3.1202514 -0.5872176 -0.5872176 0.0126171 0.0126171 0.0935251 0.0935251 0.1267121 0.1267121 0.2268740 0.2268740 0.2627819 0.2627819 0.2752364 0.2752364 0.3872864 0.3872864 0.4375393 0.4375393 0.8453436 0.8453436 0.8899818 0.8899818 0.9426722 0.9426722 1.1724475 1.1724475 1.2136160 1.2136160 1.4958552 1.4958552 1.5272546 1.5272546 1.5969183 1.5969183 1.6370766 1.6370766 1.8580509 1.8580509 1.9961524 1.9961524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.06250 407 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693013 -3.5693013 -3.5653434 -3.5653434 -3.5584074 -3.5584074 -3.1218170 -3.1218170 -3.1213777 -3.1213777 -3.1210180 -3.1210180 -3.1209437 -3.1209437 -3.1202289 -3.1202289 -0.5871602 -0.5871602 0.0109970 0.0109970 0.0945306 0.0945306 0.1270563 0.1270563 0.2268756 0.2268756 0.2626291 0.2626291 0.2752714 0.2752714 0.3882359 0.3882359 0.4385025 0.4385025 0.8372891 0.8372891 0.8899746 0.8899746 0.9528581 0.9528581 1.1542924 1.1542924 1.2321843 1.2321843 1.4883215 1.4883215 1.5123351 1.5123351 1.5997807 1.5997807 1.6612648 1.6612648 1.8402842 1.8402842 1.9989674 1.9989674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.12500 408 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693006 -3.5693006 -3.5653436 -3.5653436 -3.5584067 -3.5584067 -3.1218205 -3.1218205 -3.1213957 -3.1213957 -3.1210410 -3.1210410 -3.1209340 -3.1209340 -3.1202335 -3.1202335 -0.5869972 -0.5869972 0.0066475 0.0066475 0.0970928 0.0970928 0.1280638 0.1280638 0.2268870 0.2268870 0.2622011 0.2622011 0.2753448 0.2753448 0.3908979 0.3908979 0.4413306 0.4413306 0.8193975 0.8193975 0.8909464 0.8909464 0.9752172 0.9752172 1.1272753 1.1272753 1.2597587 1.2597587 1.4591770 1.4591770 1.5083260 1.5083260 1.5914971 1.5914971 1.7165352 1.7165352 1.8029600 1.8029600 1.9991193 1.9991193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.18750 409 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693006 -3.5693006 -3.5653436 -3.5653436 -3.5584073 -3.5584073 -3.1218194 -3.1218194 -3.1213968 -3.1213968 -3.1210390 -3.1210390 -3.1209370 -3.1209370 -3.1202363 -3.1202363 -0.5867529 -0.5867529 0.0007210 0.0007210 0.1002603 0.1002603 0.1296265 0.1296265 0.2269297 0.2269297 0.2615569 0.2615569 0.2754437 0.2754437 0.3947746 0.3947746 0.4458371 0.4458371 0.7995389 0.7995389 0.8930203 0.8930203 0.9980125 0.9980125 1.1060389 1.1060389 1.2802191 1.2802191 1.4366928 1.4366928 1.5098365 1.5098365 1.5756174 1.5756174 1.7437509 1.7437509 1.8013798 1.8013798 1.9819827 1.9819827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.25000 410 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693003 -3.5693003 -3.5653438 -3.5653438 -3.5584076 -3.5584076 -3.1218182 -3.1218182 -3.1213978 -3.1213978 -3.1210441 -3.1210441 -3.1209355 -3.1209355 -3.1202408 -3.1202408 -0.5864637 -0.5864637 -0.0055975 -0.0055975 0.1032279 0.1032279 0.1315339 0.1315339 0.2270161 0.2270161 0.2608094 0.2608094 0.2755394 0.2755394 0.3991737 0.3991737 0.4515955 0.4515955 0.7813247 0.7813247 0.8955926 0.8955926 1.0097980 1.0097980 1.0996487 1.0996487 1.2871112 1.2871112 1.4348848 1.4348848 1.5055445 1.5055445 1.5606315 1.5606315 1.7104026 1.7104026 1.8698397 1.8698397 1.9431708 1.9431708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 699.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.31250 411 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692999 -3.5692999 -3.5653427 -3.5653427 -3.5584063 -3.5584063 -3.1218119 -3.1218119 -3.1213826 -3.1213826 -3.1210287 -3.1210287 -3.1209250 -3.1209250 -3.1202184 -3.1202184 -0.5861735 -0.5861735 -0.0113695 -0.0113695 0.1055917 0.1055917 0.1334706 0.1334706 0.2271447 0.2271447 0.2600758 0.2600758 0.2756354 0.2756354 0.4034004 0.4034004 0.4578430 0.4578430 0.7663194 0.7663194 0.8979884 0.8979884 1.0060501 1.0060501 1.1099966 1.1099966 1.2862428 1.2862428 1.4487618 1.4487618 1.4860023 1.4860023 1.5571931 1.5571931 1.6824959 1.6824959 1.8868023 1.8868023 1.9544137 1.9544137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.37500 412 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693026 -3.5693026 -3.5653439 -3.5653439 -3.5584080 -3.5584080 -3.1218425 -3.1218425 -3.1213854 -3.1213854 -3.1210479 -3.1210479 -3.1209450 -3.1209450 -3.1202473 -3.1202473 -0.5859280 -0.5859280 -0.0159278 -0.0159278 0.1072384 0.1072384 0.1350876 0.1350876 0.2272708 0.2272708 0.2594363 0.2594363 0.2756916 0.2756916 0.4068447 0.4068447 0.4635131 0.4635131 0.7552849 0.7552849 0.8996246 0.8996246 0.9967363 0.9967363 1.1238871 1.1238871 1.2904340 1.2904340 1.4428276 1.4428276 1.4802120 1.4802120 1.5590015 1.5590015 1.6700146 1.6700146 1.8381084 1.8381084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.43750 413 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693017 -3.5693017 -3.5653437 -3.5653437 -3.5584082 -3.5584082 -3.1218397 -3.1218397 -3.1213745 -3.1213745 -3.1210374 -3.1210374 -3.1209424 -3.1209424 -3.1202498 -3.1202498 -0.5857629 -0.5857629 -0.0188281 -0.0188281 0.1082035 0.1082035 0.1361606 0.1361606 0.2273830 0.2273830 0.2590186 0.2590186 0.2757303 0.2757303 0.4090914 0.4090914 0.4675070 0.4675070 0.7485874 0.7485874 0.9003485 0.9003485 0.9896065 0.9896065 1.1321705 1.1321705 1.3042618 1.3042618 1.4110463 1.4110463 1.4975433 1.4975433 1.5558758 1.5558758 1.6753390 1.6753390 1.7954935 1.7954935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.50000 414 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693017 -3.5693017 -3.5653438 -3.5653438 -3.5584082 -3.5584082 -3.1218402 -3.1218402 -3.1213751 -3.1213751 -3.1210380 -3.1210380 -3.1209432 -3.1209432 -3.1202508 -3.1202508 -0.5857049 -0.5857049 -0.0198222 -0.0198222 0.1085188 0.1085188 0.1365330 0.1365330 0.2274239 0.2274239 0.2588700 0.2588700 0.2757420 0.2757420 0.4098695 0.4098695 0.4689462 0.4689462 0.7463479 0.7463479 0.9004991 0.9004991 0.9870932 0.9870932 1.1345081 1.1345081 1.3148335 1.3148335 1.3939727 1.3939727 1.5062505 1.5062505 1.5520285 1.5520285 1.6833587 1.6833587 1.7757352 1.7757352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.993 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.00000 415 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5717804 -3.5691722 -3.5654010 -3.5628384 -3.5591238 -3.5577134 -3.1218222 -3.1217314 -3.1213465 -3.1212786 -3.1209964 -3.1209834 -3.1209338 -3.1209298 -3.1202434 -3.1202156 -0.6392684 -0.5675019 -0.0042565 0.0543767 0.0975446 0.0977450 0.1076457 0.1495116 0.1711859 0.2727827 0.2782878 0.2820339 0.3086051 0.3091819 0.3901914 0.4398650 0.4523844 0.4716062 0.7152174 0.8031573 0.8394382 0.9230927 0.9569543 1.0082580 1.0757391 1.1621727 1.1802691 1.3364911 1.4255628 1.4682277 1.4758473 1.5189733 1.5618306 1.5721747 1.5752321 1.5889046 1.7439334 1.9561540 1.9696137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.06250 416 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717807 -3.5691722 -3.5654012 -3.5628405 -3.5591230 -3.5577104 -3.1218478 -3.1217502 -3.1213635 -3.1213273 -3.1209952 -3.1209681 -3.1209329 -3.1209191 -3.1202324 -3.1201869 -0.6387034 -0.5682167 -0.0040139 0.0532801 0.0967189 0.0977847 0.1087469 0.1501250 0.1711610 0.2730214 0.2783981 0.2829815 0.3086053 0.3091755 0.3903776 0.4317689 0.4610820 0.4696567 0.7162524 0.8048091 0.8424560 0.9236840 0.9529207 1.0084937 1.0702554 1.1549265 1.1941912 1.3261498 1.4107629 1.4648964 1.4763875 1.5098001 1.5728269 1.5816510 1.5881415 1.6042526 1.7426660 1.9318521 1.9464362 1.9868974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.12500 417 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717806 -3.5691730 -3.5654019 -3.5628401 -3.5591239 -3.5577112 -3.1218484 -3.1217529 -3.1213609 -3.1213369 -3.1210058 -3.1209944 -3.1209320 -3.1209286 -3.1202328 -3.1202158 -0.6370301 -0.5703168 -0.0032631 0.0502298 0.0949410 0.0978143 0.1113053 0.1517821 0.1711179 0.2737176 0.2786494 0.2856351 0.3086216 0.3091777 0.3909465 0.4211224 0.4641491 0.4733506 0.7195570 0.8096693 0.8509276 0.9253950 0.9418789 1.0094649 1.0556656 1.1479462 1.2149671 1.3067677 1.3768579 1.4582655 1.4716645 1.4982636 1.5915252 1.6055686 1.6229085 1.6402632 1.7371382 1.8883824 1.9065484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.18750 418 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717801 -3.5691730 -3.5654026 -3.5628409 -3.5591246 -3.5577102 -3.1218672 -3.1217536 -3.1213744 -3.1213392 -3.1210009 -3.1209921 -3.1209610 -3.1209283 -3.1202257 -3.1202050 -0.6343146 -0.5736695 -0.0019384 0.0457766 0.0930329 0.0976685 0.1144073 0.1540480 0.1710166 0.2748697 0.2790610 0.2895091 0.3086416 0.3091799 0.3919451 0.4126010 0.4560124 0.4841056 0.7256422 0.8174631 0.8632311 0.9259209 0.9280021 1.0120336 1.0368231 1.1386458 1.2289640 1.2967484 1.3362376 1.4529185 1.4649329 1.4964898 1.5965049 1.6388874 1.6736065 1.6814456 1.7261681 1.8397979 1.8945244 1.9846873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.25000 419 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717799 -3.5691731 -3.5654026 -3.5628409 -3.5591244 -3.5577106 -3.1218661 -3.1217543 -3.1213740 -3.1213401 -3.1209977 -3.1209928 -3.1209633 -3.1209265 -3.1202267 -3.1202106 -0.6306793 -0.5780544 0.0000295 0.0404823 0.0913217 0.0972894 0.1175559 0.1564531 0.1708274 0.2763617 0.2795545 0.2938150 0.3086841 0.3091828 0.3934336 0.4071573 0.4464195 0.4919331 0.7350679 0.8276960 0.8770787 0.9068061 0.9309063 1.0175273 1.0177328 1.1239042 1.2258009 1.2942201 1.3074193 1.4510444 1.4709146 1.4985223 1.5923611 1.6786847 1.6790632 1.7080190 1.7565812 1.8167425 1.8795041 1.9525600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.31250 420 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717772 -3.5691721 -3.5654023 -3.5628419 -3.5591246 -3.5577104 -3.1218553 -3.1217487 -3.1213459 -3.1213358 -3.1209889 -3.1209878 -3.1209456 -3.1209331 -3.1202393 -3.1201998 -0.6263289 -0.5831517 0.0026745 0.0348249 0.0899376 0.0967646 0.1204135 0.1586360 0.1705427 0.2780113 0.2800815 0.2976381 0.3087334 0.3091709 0.3955056 0.4050384 0.4365315 0.4962994 0.7480655 0.8394327 0.8859752 0.8901605 0.9330586 0.9990306 1.0283415 1.1087784 1.2084802 1.2532623 1.3337036 1.4529920 1.4907389 1.5023855 1.5824061 1.6485200 1.6959956 1.7241218 1.8201469 1.8326517 1.8417893 1.9634058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.37500 421 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717773 -3.5691722 -3.5654022 -3.5628419 -3.5591248 -3.5577105 -3.1218544 -3.1217491 -3.1213465 -3.1213356 -3.1209889 -3.1209882 -3.1209449 -3.1209337 -3.1202430 -3.1202023 -0.6216354 -0.5884773 0.0059139 0.0292165 0.0889251 0.0962207 0.1226963 0.1603688 0.1701941 0.2795343 0.2805556 0.3003130 0.3088057 0.3091479 0.3981968 0.4056035 0.4273888 0.4976287 0.7641672 0.8490188 0.8670180 0.9008947 0.9335117 0.9817054 1.0442356 1.0990774 1.1868227 1.2155436 1.3664176 1.4577064 1.5029901 1.5180070 1.5697664 1.6230484 1.6701084 1.7718462 1.7762187 1.8821218 1.8927791 1.9886779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.43750 422 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717772 -3.5691740 -3.5654020 -3.5628408 -3.5591229 -3.5577106 -3.1218540 -3.1217541 -3.1213469 -3.1213387 -3.1210062 -3.1209560 -3.1209372 -3.1209084 -3.1202330 -3.1202007 -0.6174092 -0.5931250 0.0093528 0.0242769 0.0883044 0.0958237 0.1241752 0.1615024 0.1698868 0.2806442 0.2808821 0.3017395 0.3088774 0.3091278 0.4012629 0.4072514 0.4200822 0.4973057 0.7815092 0.8387118 0.8672783 0.9083801 0.9324465 0.9676996 1.0619156 1.0960727 1.1686542 1.1851471 1.3983502 1.4627852 1.5057508 1.5177143 1.5710035 1.6189849 1.6495516 1.7237691 1.8191326 1.9331684 1.9491166 1.9723100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.50000 423 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5717777 -3.5691740 -3.5654028 -3.5628418 -3.5591230 -3.5577109 -3.1218593 -3.1217652 -3.1213489 -3.1213481 -3.1210086 -3.1209704 -3.1209396 -3.1209220 -3.1202365 -3.1202030 -0.6154776 -0.5952050 0.0112747 0.0218395 0.0880981 0.0956749 0.1246862 0.1619036 0.1697569 0.2810017 0.2810426 0.3021588 0.3088961 0.3090990 0.4030485 0.4080934 0.4168179 0.4969391 0.7919107 0.8279113 0.8711101 0.9112726 0.9315944 0.9619208 1.0709502 1.0961314 1.1612461 1.1719764 1.4145609 1.4650254 1.5049673 1.5083439 1.5750545 1.6310984 1.6418723 1.6945616 1.8464727 1.9384079 1.9586260 1.9998762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.955 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.00000 424 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718020 -3.5686288 -3.5659537 -3.5628327 -3.5590629 -3.5577709 -3.1218627 -3.1217527 -3.1213647 -3.1213462 -3.1210057 -3.1209920 -3.1209377 -3.1209349 -3.1202698 -3.1202230 -0.6337494 -0.5672387 0.0048148 0.0463153 0.0839574 0.1029151 0.1104753 0.1476834 0.1763022 0.2614348 0.2759421 0.2798900 0.3047024 0.3047745 0.3912818 0.4344129 0.4412882 0.4633424 0.7311635 0.8175342 0.8349836 0.9448076 0.9756761 1.0215934 1.0530574 1.1388691 1.1605575 1.3377944 1.4282946 1.4724384 1.4966855 1.5141460 1.5719261 1.5833847 1.6100971 1.6112314 1.7319362 1.9576947 1.9910594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.06250 425 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718014 -3.5686292 -3.5659536 -3.5628328 -3.5590625 -3.5577685 -3.1218757 -3.1217465 -3.1213628 -3.1213539 -3.1210101 -3.1210017 -3.1209373 -3.1209311 -3.1202493 -3.1201996 -0.6332148 -0.5678878 0.0047227 0.0454298 0.0842357 0.1028602 0.1105552 0.1482655 0.1762708 0.2618724 0.2759553 0.2806629 0.3046714 0.3048139 0.3914418 0.4259263 0.4499197 0.4623904 0.7319783 0.8191228 0.8383127 0.9438049 0.9712965 1.0216606 1.0473529 1.1389578 1.1701106 1.3299775 1.4095448 1.4653539 1.4977687 1.5175849 1.5725037 1.5899879 1.6233484 1.6316316 1.7303960 1.9330658 1.9630509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.12500 426 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718013 -3.5686293 -3.5659538 -3.5628324 -3.5590626 -3.5577688 -3.1218744 -3.1217472 -3.1213607 -3.1213521 -3.1210132 -3.1210048 -3.1209331 -3.1209268 -3.1202443 -3.1202124 -0.6316323 -0.5697964 0.0045011 0.0429885 0.0850035 0.1026345 0.1108118 0.1498358 0.1761571 0.2631257 0.2760475 0.2827234 0.3046374 0.3048969 0.3919163 0.4164989 0.4532376 0.4662797 0.7345885 0.8236018 0.8477789 0.9385198 0.9629352 1.0195764 1.0363018 1.1393409 1.1898378 1.3137470 1.3742642 1.4541853 1.4781739 1.5237775 1.5874742 1.6208033 1.6540551 1.6660534 1.7269978 1.8887880 1.9244792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.18750 427 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718003 -3.5686282 -3.5659540 -3.5628325 -3.5590628 -3.5577669 -3.1218733 -3.1217471 -3.1213540 -3.1213447 -3.1210077 -3.1209934 -3.1209300 -3.1209163 -3.1202268 -3.1201830 -0.6290658 -0.5728505 0.0042963 0.0395054 0.0860783 0.1021851 0.1112356 0.1519642 0.1759425 0.2650775 0.2763357 0.2855342 0.3046026 0.3050142 0.3927536 0.4095906 0.4468151 0.4765154 0.7393692 0.8303988 0.8614860 0.9253525 0.9588424 1.0086550 1.0328238 1.1349524 1.2064167 1.3037240 1.3361594 1.4459480 1.4593850 1.5257717 1.5979297 1.6663733 1.6912507 1.6977836 1.7294776 1.8459193 1.8954909 1.9589241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.25000 428 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717994 -3.5686284 -3.5659542 -3.5628323 -3.5590637 -3.5577678 -3.1218659 -3.1217478 -3.1213577 -3.1213296 -3.1210007 -3.1209947 -3.1209463 -3.1209307 -3.1202281 -3.1202124 -0.6256335 -0.5768582 0.0042805 0.0355179 0.0872339 0.1015918 0.1117402 0.1541804 0.1756216 0.2675194 0.2767341 0.2883940 0.3045791 0.3051529 0.3940122 0.4058656 0.4381767 0.4854711 0.7466811 0.8384597 0.8749169 0.9103925 0.9584510 0.9935824 1.0364552 1.1239843 1.2051217 1.2974379 1.3138000 1.4421377 1.4570764 1.5251227 1.5978866 1.6860067 1.7119304 1.7193928 1.7773731 1.8213075 1.8542867 1.9449493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.31250 429 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717995 -3.5686294 -3.5659535 -3.5628325 -3.5590635 -3.5577684 -3.1218418 -3.1217510 -3.1213688 -3.1213226 -3.1210129 -3.1209973 -3.1209608 -3.1209366 -3.1202414 -3.1202000 -0.6215301 -0.5815365 0.0045787 0.0315244 0.0882527 0.1010139 0.1122374 0.1561388 0.1752197 0.2701874 0.2771419 0.2906321 0.3045671 0.3052969 0.3957699 0.4053347 0.4291395 0.4917203 0.7567466 0.8441617 0.8772592 0.9087877 0.9590036 0.9792339 1.0446012 1.1112866 1.1862427 1.2583414 1.3425728 1.4436094 1.4719131 1.5229367 1.5897878 1.6566915 1.7125821 1.7599208 1.7965874 1.8381478 1.8456416 1.9659066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2274.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.37500 430 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717989 -3.5686294 -3.5659530 -3.5628336 -3.5590633 -3.5577682 -3.1218425 -3.1217518 -3.1213682 -3.1213358 -3.1210015 -3.1209941 -3.1209581 -3.1209358 -3.1202471 -3.1202002 -0.6171055 -0.5864483 0.0051731 0.0279941 0.0889924 0.1005943 0.1126512 0.1576379 0.1748102 0.2727732 0.2773924 0.2918942 0.3045526 0.3054144 0.3981787 0.4070510 0.4207843 0.4951275 0.7695640 0.8380447 0.8774781 0.9190741 0.9593512 0.9662697 1.0571600 1.1026837 1.1627908 1.2202226 1.3791639 1.4482989 1.4959383 1.5215753 1.5751866 1.6290103 1.6904720 1.7387612 1.8111490 1.8851266 1.9096977 1.9965885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.43750 431 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717984 -3.5686303 -3.5659534 -3.5628330 -3.5590624 -3.5577689 -3.1218384 -3.1217539 -3.1213456 -3.1213408 -3.1210160 -3.1209838 -3.1209379 -3.1209254 -3.1202333 -3.1202077 -0.6131174 -0.5907620 0.0058339 0.0254594 0.0894045 0.1003706 0.1129263 0.1585740 0.1745072 0.2749496 0.2772702 0.2923467 0.3045456 0.3054871 0.4014046 0.4086443 0.4143577 0.4964117 0.7847679 0.8217930 0.8839821 0.9281541 0.9548236 0.9598741 1.0724771 1.0980220 1.1474589 1.1861811 1.4149872 1.4543051 1.5035336 1.5278803 1.5659540 1.6123266 1.6716289 1.6907833 1.8598510 1.9389646 1.9656241 1.9988680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.50000 432 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717980 -3.5686303 -3.5659537 -3.5628331 -3.5590620 -3.5577683 -3.1218349 -3.1217515 -3.1213395 -3.1213368 -3.1210149 -3.1209671 -3.1209373 -3.1209120 -3.1202324 -3.1201990 -0.6112886 -0.5927050 0.0061373 0.0245146 0.0895336 0.1003039 0.1130235 0.1588921 0.1743946 0.2762664 0.2767189 0.2924245 0.3045369 0.3055085 0.4046784 0.4067204 0.4127005 0.4966581 0.7983262 0.8072835 0.8875399 0.9320491 0.9497867 0.9596985 1.0861775 1.0893074 1.1486224 1.1665794 1.4335270 1.4574008 1.5034426 1.5172654 1.5904630 1.5935222 1.6643277 1.6687803 1.8890554 1.9693047 1.9793549 1.9977742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.00000 433 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717456 -3.5680640 -3.5665294 -3.5629000 -3.5589904 -3.5578395 -3.1218476 -3.1217567 -3.1213572 -3.1213443 -3.1210321 -3.1209964 -3.1209394 -3.1209339 -3.1202646 -3.1202167 -0.6273608 -0.5673150 0.0149809 0.0386605 0.0689967 0.1083442 0.1130660 0.1456673 0.1826618 0.2509617 0.2726840 0.2771323 0.2995990 0.3022039 0.3916750 0.4273322 0.4282663 0.4582044 0.7458601 0.8273111 0.8346742 0.9522758 1.0062312 1.0145956 1.0528843 1.1256511 1.1517236 1.3412003 1.4144102 1.4474525 1.5105189 1.5130488 1.6011809 1.6044809 1.6442776 1.6592456 1.7318938 1.9118024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.06250 434 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717455 -3.5680639 -3.5665296 -3.5629004 -3.5589911 -3.5578369 -3.1218592 -3.1217582 -3.1213575 -3.1213446 -3.1210196 -3.1210147 -3.1209396 -3.1209347 -3.1202460 -3.1202035 -0.6268652 -0.5678851 0.0142177 0.0380403 0.0698775 0.1080809 0.1130441 0.1461988 0.1825955 0.2514158 0.2726983 0.2777045 0.2995853 0.3022496 0.3918283 0.4178265 0.4381973 0.4576717 0.7459996 0.8295466 0.8376059 0.9481255 1.0017509 1.0133811 1.0515229 1.1296284 1.1583675 1.3351363 1.3912868 1.4530570 1.4944575 1.5389119 1.5799129 1.6183076 1.6601326 1.6758710 1.7287046 1.9073242 1.9864243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.12500 435 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717443 -3.5680628 -3.5665287 -3.5628996 -3.5589900 -3.5578365 -3.1218472 -3.1217475 -3.1213556 -3.1213386 -3.1210165 -3.1209957 -3.1209277 -3.1209074 -3.1202316 -3.1202039 -0.6253982 -0.5695630 0.0121562 0.0363717 0.0722968 0.1072686 0.1129739 0.1476337 0.1823974 0.2527651 0.2727765 0.2791868 0.2995730 0.3024019 0.3923067 0.4097746 0.4442334 0.4595100 0.7469454 0.8336103 0.8475377 0.9369215 0.9916597 1.0103069 1.0487031 1.1369346 1.1746164 1.3194740 1.3593968 1.4413084 1.4823943 1.5504044 1.5899104 1.6334118 1.6960095 1.7003302 1.7299581 1.8893835 1.9393766 1.9777317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.18750 436 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717442 -3.5680635 -3.5665292 -3.5628999 -3.5589902 -3.5578366 -3.1218602 -3.1217519 -3.1213542 -3.1213401 -3.1210109 -3.1210010 -3.1209289 -3.1209207 -3.1202320 -3.1202011 -0.6230223 -0.5722576 0.0093437 0.0340541 0.0757645 0.1059859 0.1127303 0.1495706 0.1820548 0.2549041 0.2730044 0.2810315 0.2995359 0.3026183 0.3931478 0.4043799 0.4412312 0.4679866 0.7495963 0.8378822 0.8614153 0.9238266 0.9797873 1.0062952 1.0473380 1.1395939 1.1899056 1.3037902 1.3331294 1.4304150 1.4577469 1.5716112 1.5802186 1.6851482 1.7014143 1.7277487 1.7611683 1.8599118 1.8892560 1.9410400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.25000 437 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717430 -3.5680630 -3.5665298 -3.5629002 -3.5589913 -3.5578357 -3.1218503 -3.1217506 -3.1213528 -3.1213378 -3.1210011 -3.1209996 -3.1209329 -3.1209239 -3.1202296 -3.1202075 -0.6198488 -0.5758076 0.0063869 0.0315016 0.0797944 0.1045154 0.1120996 0.1515765 0.1815951 0.2576679 0.2732987 0.2826813 0.2994994 0.3028469 0.3942822 0.4020768 0.4347595 0.4775275 0.7543894 0.8405872 0.8711741 0.9194587 0.9678746 1.0020444 1.0485763 1.1361203 1.1867513 1.2982817 1.3164234 1.4246417 1.4477637 1.5587077 1.5912038 1.6945637 1.7389252 1.7479588 1.8070794 1.8264122 1.8396562 1.9442492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.31250 438 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717433 -3.5680635 -3.5665293 -3.5629001 -3.5589902 -3.5578366 -3.1218428 -3.1217518 -3.1213459 -3.1213400 -3.1210157 -3.1209999 -3.1209486 -3.1209315 -3.1202267 -3.1201992 -0.6160613 -0.5799729 0.0037665 0.0290580 0.0839358 0.1031940 0.1109142 0.1533261 0.1810871 0.2608002 0.2734769 0.2837384 0.2994663 0.3030259 0.3954398 0.4027365 0.4278662 0.4853957 0.7612749 0.8364685 0.8747749 0.9301253 0.9576212 0.9974644 1.0523027 1.1316303 1.1639385 1.2694487 1.3407159 1.4230203 1.4592060 1.5384548 1.5940602 1.6771150 1.7469984 1.7644376 1.8001376 1.8303884 1.8749317 1.9715416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.37500 439 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717436 -3.5680648 -3.5665289 -3.5629001 -3.5589904 -3.5578368 -3.1218439 -3.1217564 -3.1213545 -3.1213449 -3.1210121 -3.1209989 -3.1209534 -3.1209423 -3.1202369 -3.1201995 -0.6119821 -0.5843735 0.0017780 0.0270323 0.0876905 0.1023889 0.1091863 0.1546350 0.1806223 0.2639777 0.2732891 0.2841355 0.2994368 0.3031187 0.3966838 0.4048012 0.4221939 0.4908118 0.7700228 0.8243923 0.8806479 0.9430072 0.9526120 0.9926221 1.0585546 1.1316241 1.1365509 1.2335726 1.3789689 1.4257266 1.4823378 1.5223989 1.5793791 1.6585234 1.7103901 1.7361910 1.8429944 1.8719089 1.9379717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.43750 440 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717436 -3.5680658 -3.5665294 -3.5628996 -3.5589904 -3.5578376 -3.1218438 -3.1217613 -3.1213519 -3.1213341 -3.1210309 -3.1209941 -3.1209457 -3.1209292 -3.1202328 -3.1202075 -0.6083027 -0.5882680 0.0005605 0.0256892 0.0903937 0.1024405 0.1071836 0.1554311 0.1802971 0.2667700 0.2725917 0.2841434 0.2994181 0.3031484 0.3981186 0.4057421 0.4192312 0.4937818 0.7802772 0.8100364 0.8873361 0.9413078 0.9613898 0.9884265 1.0679657 1.1084223 1.1447197 1.1986398 1.4166603 1.4312737 1.4914782 1.5310749 1.5520032 1.6347355 1.6821874 1.7175797 1.8924975 1.9218264 1.9883041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.50000 441 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717432 -3.5680658 -3.5665300 -3.5629006 -3.5589907 -3.5578370 -3.1218499 -3.1217733 -3.1213361 -3.1213312 -3.1210267 -3.1209946 -3.1209424 -3.1209234 -3.1202341 -3.1202005 -0.6066102 -0.5900362 0.0001535 0.0252190 0.0913790 0.1029212 0.1059686 0.1557001 0.1801808 0.2681778 0.2719383 0.2840980 0.2993999 0.3031475 0.3989540 0.4054566 0.4186689 0.4946933 0.7882716 0.8003990 0.8903364 0.9393528 0.9660935 0.9865575 1.0773597 1.0927158 1.1620503 1.1731083 1.4345877 1.4349630 1.4933216 1.5226221 1.5600918 1.6102777 1.6787693 1.7095407 1.9303856 1.9482822 1.9840566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2045.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 532.251 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.412 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.00000 442 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716129 -3.5674872 -3.5671192 -3.5630433 -3.5589083 -3.5579183 -3.1218474 -3.1217697 -3.1213650 -3.1213525 -3.1210608 -3.1210070 -3.1209406 -3.1209383 -3.1202617 -3.1202223 -0.6203170 -0.5679311 0.0221334 0.0357189 0.0538823 0.1133113 0.1155655 0.1434621 0.1900050 0.2421252 0.2684319 0.2737993 0.2938937 0.3006222 0.3901836 0.4163885 0.4210196 0.4533742 0.7594986 0.8313838 0.8410853 0.9501698 0.9832191 1.0462139 1.0633697 1.1246911 1.1582164 1.3519120 1.3955754 1.4123127 1.5108930 1.5296489 1.6230778 1.6278476 1.6691517 1.7174882 1.7603643 1.8667257 1.9895119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.06250 443 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716117 -3.5674863 -3.5671192 -3.5630432 -3.5589087 -3.5579149 -3.1218436 -3.1217710 -3.1213608 -3.1213520 -3.1210325 -3.1210042 -3.1209331 -3.1209289 -3.1202415 -3.1202087 -0.6198693 -0.5684102 0.0203117 0.0348430 0.0560653 0.1123794 0.1161374 0.1439240 0.1899070 0.2425573 0.2685272 0.2741077 0.2938918 0.3006660 0.3904021 0.4096448 0.4288288 0.4529768 0.7584337 0.8354640 0.8424776 0.9435062 0.9825744 1.0442228 1.0652733 1.1238079 1.1670412 1.3445013 1.3692978 1.4330766 1.4896190 1.5552590 1.5926347 1.6566246 1.6734733 1.7275630 1.7604679 1.8745494 1.9798702 1.9889721 1.9925170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.12500 444 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716119 -3.5674860 -3.5671186 -3.5630432 -3.5589081 -3.5579155 -3.1218418 -3.1217708 -3.1213571 -3.1213495 -3.1210181 -3.1210078 -3.1209322 -3.1209175 -3.1202315 -3.1202174 -0.6185458 -0.5698248 0.0157826 0.0329383 0.0611325 0.1104750 0.1169097 0.1451762 0.1896128 0.2438470 0.2687671 0.2748996 0.2938806 0.3007778 0.3910920 0.4029951 0.4369384 0.4534488 0.7567245 0.8397791 0.8514817 0.9303040 0.9775953 1.0413985 1.0652143 1.1284427 1.1840916 1.3169733 1.3524080 1.4306705 1.4823832 1.5464912 1.6174979 1.6476541 1.7087048 1.7408182 1.7788445 1.8808087 1.9418592 1.9490415 1.9757820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.18750 445 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716106 -3.5674858 -3.5671186 -3.5630431 -3.5589082 -3.5579148 -3.1218390 -3.1217589 -3.1213545 -3.1213470 -3.1210134 -3.1210066 -3.1209316 -3.1209239 -3.1202318 -3.1202045 -0.6164052 -0.5721032 0.0102250 0.0306484 0.0672693 0.1081689 0.1172722 0.1468875 0.1891437 0.2459191 0.2691187 0.2758361 0.2938630 0.3009002 0.3924133 0.3986398 0.4383077 0.4595534 0.7565371 0.8396959 0.8643670 0.9222654 0.9676784 1.0373618 1.0638862 1.1355472 1.1981594 1.2901466 1.3417609 1.4179139 1.4625142 1.5582724 1.6011283 1.6978836 1.7164138 1.7656169 1.8134055 1.8511090 1.9029197 1.9244112 1.9820032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.25000 446 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716102 -3.5674855 -3.5671187 -3.5630431 -3.5589093 -3.5579140 -3.1218395 -3.1217564 -3.1213542 -3.1213435 -3.1210189 -3.1210062 -3.1209320 -3.1209223 -3.1202321 -3.1202188 -0.6135520 -0.5751207 0.0048184 0.0282255 0.0736389 0.1057160 0.1169795 0.1486861 0.1885614 0.2486220 0.2694074 0.2765861 0.2938391 0.3009724 0.3938475 0.3971322 0.4348784 0.4691155 0.7586155 0.8346815 0.8716431 0.9297751 0.9558848 1.0307362 1.0648267 1.1362414 1.1957221 1.2862387 1.3276908 1.4104871 1.4495242 1.5499320 1.6010840 1.7143477 1.7546111 1.7816118 1.8063746 1.8421999 1.8785369 1.9336532 1.9971514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.31250 447 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716117 -3.5674859 -3.5671187 -3.5630431 -3.5589076 -3.5579149 -3.1218461 -3.1217685 -3.1213572 -3.1213496 -3.1210292 -3.1210094 -3.1209406 -3.1209321 -3.1202292 -3.1202080 -0.6101553 -0.5786841 0.0002173 0.0259222 0.0798580 0.1033042 0.1159784 0.1502737 0.1879565 0.2517141 0.2693940 0.2769979 0.2938102 0.3009655 0.3937170 0.3993894 0.4306609 0.4782074 0.7624772 0.8241947 0.8764528 0.9433719 0.9509244 1.0226494 1.0672926 1.1281364 1.1810393 1.2824544 1.3298121 1.4069025 1.4591329 1.5240581 1.6014216 1.7135851 1.7410855 1.7837157 1.8205286 1.8449009 1.9162636 1.9576750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.37500 448 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716114 -3.5674873 -3.5671187 -3.5630423 -3.5589078 -3.5579149 -3.1218381 -3.1217599 -3.1213533 -3.1213528 -3.1210217 -3.1210074 -3.1209520 -3.1209227 -3.1202365 -3.1202032 -0.6065047 -0.5824773 -0.0032267 0.0240208 0.0856384 0.1009836 0.1144792 0.1514710 0.1874351 0.2548519 0.2688349 0.2771598 0.2937944 0.3009257 0.3934615 0.4024692 0.4273968 0.4853442 0.7670961 0.8121269 0.8822917 0.9363930 0.9711795 1.0145533 1.0703855 1.1130982 1.1732211 1.2529461 1.3635011 1.4066226 1.4781995 1.5080873 1.5773806 1.6881802 1.7191224 1.7869049 1.8272118 1.9014253 1.9648846 1.9818049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 894.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.29167 0.43750 449 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716115 -3.5674877 -3.5671192 -3.5630433 -3.5589094 -3.5579159 -3.1218310 -3.1217636 -3.1213729 -3.1213616 -3.1210458 -3.1210186 -3.1209522 -3.1209443 -3.1202361 -3.1202121 -0.6032131 -0.5858653 -0.0053433 0.0227658 0.0906184 0.0986089 0.1130232 0.1522028 0.1870765 0.2575082 0.2678170 0.2772271 0.2937777 0.3008638 0.3934373 0.4044508 0.4258196 0.4898210 0.7713096 0.8024383 0.8876413 0.9318569 0.9876544 1.0077074 1.0741702 1.0977881 1.1778649 1.2212904 1.3998991 1.4096799 1.4748677 1.5304574 1.5402472 1.6428188 1.7230978 1.7723331 1.8690651 1.9496571 1.9854994 1.9905419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.50000 450 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716116 -3.5674884 -3.5671197 -3.5630438 -3.5589095 -3.5579168 -3.1218338 -3.1217682 -3.1213769 -3.1213657 -3.1210526 -3.1210216 -3.1209589 -3.1209568 -3.1202384 -3.1202228 -0.6016948 -0.5874177 -0.0060564 0.0223270 0.0935374 0.0966963 0.1123935 0.1524479 0.1869528 0.2586841 0.2671895 0.2772529 0.2937652 0.3008445 0.3934598 0.4050314 0.4254777 0.4913379 0.7732732 0.7984802 0.8898762 0.9303956 0.9949946 1.0038193 1.0771250 1.0903295 1.1913206 1.1981857 1.4121339 1.4166850 1.4767291 1.5133330 1.5544026 1.6156687 1.7268698 1.7647958 1.9114490 1.9300811 1.9887103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.00000 451 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714036 -3.5677123 -3.5669066 -3.5632580 -3.5588177 -3.5580007 -3.1218377 -3.1217672 -3.1213626 -3.1213530 -3.1210319 -3.1209961 -3.1209410 -3.1209274 -3.1202305 -3.1202106 -0.6128660 -0.5692844 0.0186281 0.0397508 0.0453234 0.1168171 0.1181320 0.1411526 0.1979818 0.2349992 0.2640507 0.2700659 0.2881193 0.2988473 0.3863057 0.4063590 0.4177411 0.4481707 0.7724648 0.8359364 0.8479107 0.9440998 0.9614228 1.0295647 1.1105574 1.1379872 1.1709053 1.3689985 1.3801150 1.3810961 1.5159834 1.5477165 1.6192297 1.6442230 1.7043332 1.7713173 1.8094295 1.8255402 1.9143381 1.9672813 1.9877386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.06250 452 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714045 -3.5677123 -3.5669060 -3.5632580 -3.5588181 -3.5580018 -3.1218386 -3.1217644 -3.1213601 -3.1213524 -3.1210407 -3.1210103 -3.1209323 -3.1209295 -3.1202387 -3.1202090 -0.6124766 -0.5696644 0.0170863 0.0352121 0.0507521 0.1150074 0.1196310 0.1415294 0.1978480 0.2354034 0.2641928 0.2701672 0.2881173 0.2988277 0.3866366 0.4026638 0.4229621 0.4480171 0.7698052 0.8400572 0.8492734 0.9344539 0.9657009 1.0339780 1.1049620 1.1338376 1.1834061 1.3384964 1.3742694 1.4102448 1.4925840 1.5667509 1.6034236 1.6600845 1.7056768 1.7820172 1.8050406 1.8437645 1.9123167 1.9458319 1.9724551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.12500 453 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714040 -3.5677125 -3.5669059 -3.5632584 -3.5588174 -3.5580026 -3.1218396 -3.1217720 -3.1213723 -3.1213582 -3.1210365 -3.1210141 -3.1209340 -3.1209237 -3.1202356 -3.1202119 -0.6113264 -0.5707865 0.0127717 0.0301337 0.0584032 0.1123895 0.1212738 0.1425639 0.1974581 0.2365933 0.2645728 0.2704167 0.2881013 0.2987658 0.3877366 0.3977827 0.4314765 0.4482824 0.7648808 0.8410674 0.8591762 0.9223827 0.9662240 1.0426571 1.0936306 1.1320639 1.2047630 1.3036884 1.3680607 1.4219180 1.4778401 1.5449170 1.6303770 1.6540859 1.7368931 1.7849092 1.8295575 1.8647374 1.8958242 1.9191860 1.9414752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.18750 454 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714041 -3.5677122 -3.5669060 -3.5632585 -3.5588173 -3.5580020 -3.1218482 -3.1217784 -3.1213672 -3.1213571 -3.1210180 -3.1210147 -3.1209327 -3.1209263 -3.1202381 -3.1202099 -0.6094697 -0.5726025 0.0068793 0.0261212 0.0660098 0.1095591 0.1223566 0.1440202 0.1968748 0.2384917 0.2650822 0.2706356 0.2880876 0.2986263 0.3898461 0.3943123 0.4366334 0.4523650 0.7615072 0.8347340 0.8704991 0.9218815 0.9610400 1.0446561 1.0893199 1.1303728 1.2232695 1.2777145 1.3596171 1.4136646 1.4647465 1.5437832 1.5993751 1.7115616 1.7557776 1.7886219 1.8436096 1.8640923 1.8930474 1.9046501 1.9324703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.25000 455 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714042 -3.5677122 -3.5669056 -3.5632588 -3.5588179 -3.5580013 -3.1218482 -3.1217728 -3.1213737 -3.1213552 -3.1210368 -3.1210198 -3.1209395 -3.1209201 -3.1202360 -3.1202055 -0.6070029 -0.5750228 0.0008392 0.0227298 0.0732682 0.1067177 0.1226254 0.1456277 0.1961880 0.2409463 0.2654570 0.2707272 0.2880706 0.2984236 0.3921822 0.3930262 0.4365286 0.4613626 0.7608264 0.8234878 0.8762152 0.9325011 0.9573640 1.0375588 1.0929904 1.1223748 1.2290241 1.2744526 1.3444020 1.4066530 1.4536037 1.5351393 1.5910009 1.7389222 1.7626067 1.8006492 1.8234231 1.8693566 1.8947165 1.9147615 1.9599304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.31250 456 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714043 -3.5677119 -3.5669057 -3.5632586 -3.5588167 -3.5580017 -3.1218402 -3.1217687 -3.1213719 -3.1213645 -3.1210309 -3.1210103 -3.1209371 -3.1209289 -3.1202293 -3.1202118 -0.6040771 -0.5779037 -0.0044259 0.0198183 0.0800277 0.1040073 0.1220376 0.1471228 0.1955097 0.2437280 0.2653658 0.2707739 0.2880605 0.2982121 0.3909861 0.3968248 0.4348804 0.4711241 0.7620410 0.8109692 0.8800962 0.9322993 0.9714236 1.0279774 1.0969343 1.1079297 1.2227697 1.2916760 1.3249021 1.4007816 1.4625720 1.5094640 1.5883551 1.7208245 1.7648688 1.7961145 1.8563588 1.8617528 1.9072318 1.9457541 1.9926193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.37500 457 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714044 -3.5677128 -3.5669066 -3.5632587 -3.5588186 -3.5580019 -3.1218440 -3.1217764 -3.1213906 -3.1213693 -3.1210423 -3.1210260 -3.1209473 -3.1209315 -3.1202480 -3.1202170 -0.6009444 -0.5810002 -0.0084242 0.0175156 0.0861192 0.1014258 0.1208573 0.1483014 0.1949466 0.2464728 0.2645950 0.2709355 0.2880427 0.2980465 0.3903567 0.4002880 0.4334966 0.4793944 0.7633462 0.8009360 0.8838685 0.9265075 0.9918021 1.0191329 1.0933127 1.0992951 1.2179552 1.2800791 1.3417075 1.3963597 1.4653209 1.5100340 1.5595690 1.6928275 1.7712886 1.7993190 1.8430044 1.8996896 1.9424288 1.9608825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.43750 458 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5714045 -3.5677132 -3.5669063 -3.5632587 -3.5588184 -3.5580026 -3.1218425 -3.1217805 -3.1213823 -3.1213692 -3.1210466 -3.1210276 -3.1209416 -3.1209340 -3.1202447 -3.1202243 -0.5981250 -0.5837962 -0.0109020 0.0160275 0.0913293 0.0987561 0.1196561 0.1490478 0.1945781 0.2486806 0.2635304 0.2711489 0.2880317 0.2979506 0.3900697 0.4025528 0.4328579 0.4849272 0.7634834 0.7953208 0.8870129 0.9228188 1.0048105 1.0127758 1.0881304 1.0980541 1.2169471 1.2574035 1.3746399 1.3954154 1.4530448 1.5194218 1.5427005 1.6531314 1.7785938 1.8264836 1.8386177 1.9103420 1.9450678 1.9640202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.50000 459 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714046 -3.5677125 -3.5669068 -3.5632589 -3.5588191 -3.5580034 -3.1218263 -3.1217788 -3.1213801 -3.1213755 -3.1210523 -3.1210297 -3.1209519 -3.1209497 -3.1202445 -3.1202315 -0.5968224 -0.5850906 -0.0117401 0.0155116 0.0951576 0.0958799 0.1191399 0.1493010 0.1944516 0.2495761 0.2629979 0.2712401 0.2880312 0.2979168 0.3899866 0.4033004 0.4327279 0.4868787 0.7632147 0.7936982 0.8883142 0.9216890 1.0080453 1.0106967 1.0893466 1.0960763 1.2176996 1.2472717 1.3909806 1.3957727 1.4520764 1.4953335 1.5666014 1.6270893 1.7826253 1.8221845 1.8751396 1.8982093 1.9202244 1.9633717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 511.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.00000 460 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5711252 -3.5682998 -3.5663329 -3.5635424 -3.5587203 -3.5580947 -3.1218494 -3.1217862 -3.1213910 -3.1213670 -3.1210367 -3.1210022 -3.1209417 -3.1209285 -3.1202408 -3.1202131 -0.6052834 -0.5715471 0.0130644 0.0275187 0.0589602 0.1176697 0.1208641 0.1388397 0.2060387 0.2296701 0.2603794 0.2661962 0.2828808 0.2957501 0.3817655 0.3980453 0.4175843 0.4426025 0.7851441 0.8409460 0.8535505 0.9389977 0.9413193 1.0097671 1.1418834 1.1690478 1.1815251 1.3354823 1.3799084 1.4102666 1.5269018 1.5645071 1.6042234 1.6579391 1.7255099 1.7613516 1.8078003 1.8653118 1.8945047 1.9260308 1.9623828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.06250 461 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711246 -3.5682998 -3.5663329 -3.5635423 -3.5587208 -3.5580960 -3.1218414 -3.1217872 -3.1213880 -3.1213673 -3.1210408 -3.1210153 -3.1209439 -3.1209263 -3.1202459 -3.1202210 -0.6049627 -0.5718199 0.0117494 0.0258633 0.0610687 0.1159488 0.1224345 0.1391446 0.2058722 0.2300344 0.2605167 0.2661910 0.2828791 0.2956628 0.3822845 0.3963664 0.4210014 0.4428005 0.7808261 0.8419206 0.8572103 0.9252479 0.9532606 1.0156361 1.1262179 1.1657550 1.1985971 1.3194637 1.3955859 1.4073976 1.5037517 1.5655777 1.6155392 1.6609001 1.7188702 1.7819140 1.8165857 1.8624733 1.8849370 1.9236687 1.9495112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.12500 462 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711253 -3.5682990 -3.5663334 -3.5635424 -3.5587203 -3.5580964 -3.1218436 -3.1217869 -3.1213848 -3.1213594 -3.1210429 -3.1210175 -3.1209392 -3.1209329 -3.1202446 -3.1202146 -0.6040171 -0.5726298 0.0079835 0.0222579 0.0660888 0.1131373 0.1247356 0.1399759 0.2054052 0.2310846 0.2609092 0.2661516 0.2828827 0.2954138 0.3838792 0.3934707 0.4285196 0.4436712 0.7727038 0.8363551 0.8691769 0.9172709 0.9594779 1.0302541 1.1035969 1.1568559 1.2239343 1.2977393 1.3947017 1.4175586 1.4819464 1.5390616 1.6289929 1.6689180 1.7411716 1.8020876 1.8393298 1.8517483 1.8626223 1.9233802 1.9378878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.18750 463 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711265 -3.5682981 -3.5663330 -3.5635425 -3.5587204 -3.5580966 -3.1218438 -3.1217858 -3.1213913 -3.1213694 -3.1210476 -3.1210411 -3.1209370 -3.1209248 -3.1202421 -3.1202286 -0.6024955 -0.5739480 0.0025600 0.0183466 0.0721870 0.1102022 0.1266241 0.1411741 0.2047323 0.2327290 0.2614455 0.2659585 0.2828835 0.2950608 0.3865300 0.3912084 0.4356579 0.4469678 0.7661315 0.8244181 0.8788120 0.9212757 0.9624205 1.0417942 1.0908730 1.1413675 1.2449676 1.2838392 1.3813095 1.4218836 1.4667206 1.5328401 1.5883518 1.7244920 1.7584388 1.7901929 1.8352104 1.8594697 1.8917375 1.8968701 1.9596497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.25000 464 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711260 -3.5682988 -3.5663324 -3.5635420 -3.5587199 -3.5580953 -3.1218420 -3.1217864 -3.1213886 -3.1213639 -3.1210308 -3.1210258 -3.1209347 -3.1209222 -3.1202381 -3.1202104 -0.6004836 -0.5757210 -0.0032942 0.0146444 0.0784155 0.1073966 0.1276319 0.1426055 0.2039859 0.2347956 0.2618858 0.2656500 0.2828850 0.2946961 0.3890339 0.3908449 0.4385830 0.4550807 0.7626857 0.8103975 0.8829682 0.9266070 0.9723472 1.0379286 1.0940100 1.1236247 1.2589247 1.2796949 1.3639917 1.4199528 1.4559772 1.5277560 1.5686183 1.7212306 1.7665523 1.8177697 1.8306172 1.8682879 1.8730896 1.9365110 1.9943501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.31250 465 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711265 -3.5682992 -3.5663325 -3.5635419 -3.5587198 -3.5580964 -3.1218414 -3.1217860 -3.1213801 -3.1213682 -3.1210405 -3.1210318 -3.1209402 -3.1209295 -3.1202351 -3.1202202 -0.5981117 -0.5778552 -0.0085833 0.0113499 0.0843224 0.1048407 0.1276314 0.1440708 0.2032818 0.2370673 0.2618120 0.2654742 0.2828836 0.2943975 0.3886530 0.3943047 0.4393603 0.4648629 0.7616033 0.7982005 0.8848921 0.9235466 0.9918488 1.0277406 1.0905268 1.1187012 1.2598724 1.2933810 1.3423700 1.4108500 1.4608161 1.5067895 1.5644761 1.7006405 1.7757468 1.7976979 1.8567709 1.8788757 1.8935489 1.9595326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.37500 466 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711262 -3.5682997 -3.5663328 -3.5635423 -3.5587218 -3.5580958 -3.1218436 -3.1217879 -3.1213824 -3.1213712 -3.1210446 -3.1210404 -3.1209462 -3.1209338 -3.1202490 -3.1202176 -0.5955878 -0.5801784 -0.0126901 0.0087196 0.0896075 0.1025322 0.1269099 0.1453209 0.2027191 0.2392292 0.2610746 0.2656338 0.2828799 0.2941919 0.3883435 0.3975951 0.4397236 0.4735009 0.7607709 0.7905734 0.8857007 0.9180123 1.0078040 1.0190135 1.0844426 1.1215146 1.2545627 1.3178915 1.3237453 1.4001965 1.4497597 1.5208715 1.5371873 1.6923996 1.7764683 1.7905753 1.8529948 1.8838871 1.9415369 1.9619518 1.9977976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.43750 467 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5711267 -3.5682998 -3.5663331 -3.5635419 -3.5587212 -3.5580976 -3.1218397 -3.1217890 -3.1213843 -3.1213759 -3.1210571 -3.1210350 -3.1209488 -3.1209408 -3.1202466 -3.1202387 -0.5933272 -0.5823048 -0.0152701 0.0070153 0.0940081 0.1002802 0.1260433 0.1461455 0.2023569 0.2408676 0.2601809 0.2658891 0.2828806 0.2940907 0.3882344 0.3997573 0.4400138 0.4794114 0.7591302 0.7877688 0.8861364 0.9138321 1.0092954 1.0157355 1.0929137 1.1186537 1.2484848 1.3082467 1.3489442 1.3922844 1.4351218 1.4993504 1.5568403 1.6648950 1.7886944 1.8084648 1.8512768 1.8866415 1.9150719 1.9408704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.50000 468 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5711272 -3.5683000 -3.5663327 -3.5635423 -3.5587219 -3.5580977 -3.1218326 -3.1217906 -3.1213804 -3.1213720 -3.1210540 -3.1210394 -3.1209607 -3.1209397 -3.1202463 -3.1202393 -0.5922839 -0.5833013 -0.0161478 0.0064244 0.0968582 0.0982301 0.1256588 0.1464312 0.2022325 0.2414939 0.2597858 0.2659947 0.2828803 0.2940578 0.3882188 0.4004910 0.4401399 0.4815205 0.7582179 0.7873107 0.8864290 0.9122123 1.0074477 1.0148759 1.1063824 1.1096097 1.2454428 1.3040690 1.3640711 1.3884409 1.4314884 1.4800006 1.5801156 1.6422562 1.7921130 1.8376259 1.8537663 1.8725883 1.8899812 1.9371220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.00000 469 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5707805 -3.5688691 -3.5657766 -3.5638887 -3.5586188 -3.5581963 -3.1218327 -3.1218036 -3.1213890 -3.1213698 -3.1210460 -3.1210399 -3.1209495 -3.1209244 -3.1202496 -3.1202458 -0.5978579 -0.5748365 0.0088328 0.0178455 0.0731945 0.1149976 0.1238193 0.1364015 0.2133858 0.2262100 0.2579872 0.2625603 0.2791315 0.2909020 0.3790113 0.3911920 0.4194262 0.4369293 0.7978146 0.8407727 0.8617423 0.9226161 0.9389834 0.9901665 1.1674237 1.1892929 1.1954030 1.2984504 1.4020802 1.4513625 1.5455782 1.5641853 1.6060243 1.6438112 1.7140591 1.7158546 1.7919751 1.8739261 1.9434977 1.9456658 1.9502254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.06250 470 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707802 -3.5688690 -3.5657760 -3.5638890 -3.5586184 -3.5581955 -3.1218360 -3.1217994 -3.1213899 -3.1213805 -3.1210468 -3.1210376 -3.1209390 -3.1209264 -3.1202443 -3.1202243 -0.5976166 -0.5749991 0.0076470 0.0167130 0.0743709 0.1139889 0.1248965 0.1367030 0.2131984 0.2264973 0.2580864 0.2625324 0.2791418 0.2908029 0.3796433 0.3905595 0.4218389 0.4375287 0.7921134 0.8375016 0.8678454 0.9167336 0.9474757 0.9960250 1.1431533 1.1867343 1.2136401 1.2991898 1.4080278 1.4461030 1.5240514 1.5520604 1.6319067 1.6462006 1.6994779 1.7372130 1.8015602 1.8565481 1.9221540 1.9444883 1.9719391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.12500 471 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707808 -3.5688692 -3.5657765 -3.5638894 -3.5586183 -3.5581967 -3.1218363 -3.1217999 -3.1213955 -3.1213824 -3.1210491 -3.1210351 -3.1209463 -3.1209435 -3.1202447 -3.1202223 -0.5969073 -0.5754853 0.0042606 0.0138462 0.0774643 0.1118067 0.1272168 0.1374895 0.2126960 0.2273152 0.2583630 0.2623972 0.2791605 0.2905257 0.3814759 0.3893008 0.4280195 0.4393639 0.7812433 0.8266115 0.8801502 0.9141638 0.9584108 1.0125318 1.1133659 1.1655582 1.2424839 1.3009912 1.4140251 1.4390584 1.5019857 1.5254804 1.6189546 1.6861332 1.6989121 1.7694590 1.8110117 1.8273565 1.9129684 1.9403105 1.9935967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.18750 472 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707809 -3.5688686 -3.5657759 -3.5638889 -3.5586188 -3.5581961 -3.1218370 -3.1218006 -3.1213948 -3.1213696 -3.1210562 -3.1210352 -3.1209413 -3.1209299 -3.1202439 -3.1202352 -0.5957723 -0.5762866 -0.0006695 0.0101680 0.0816166 0.1093848 0.1296412 0.1385733 0.2120191 0.2285526 0.2587673 0.2620944 0.2791933 0.2901794 0.3842631 0.3883343 0.4354823 0.4430716 0.7716890 0.8118452 0.8880026 0.9182533 0.9711368 1.0315102 1.0907169 1.1397479 1.2638703 1.3021567 1.4035875 1.4432777 1.4827281 1.5179205 1.5794050 1.6965554 1.7316779 1.7773194 1.7943485 1.8702967 1.9105608 1.9343089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.25000 473 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707806 -3.5688677 -3.5657756 -3.5638890 -3.5586176 -3.5581950 -3.1218451 -3.1217937 -3.1213941 -3.1213627 -3.1210425 -3.1210269 -3.1209338 -3.1209204 -3.1202406 -3.1202132 -0.5942831 -0.5773810 -0.0061293 0.0063057 0.0861183 0.1071131 0.1313919 0.1398895 0.2113039 0.2300570 0.2591352 0.2616803 0.2792295 0.2898514 0.3868573 0.3886907 0.4406267 0.4504701 0.7655069 0.7975798 0.8906692 0.9199568 0.9903439 1.0363159 1.0838711 1.1197900 1.2757401 1.2998624 1.3916443 1.4487027 1.4637805 1.5220729 1.5473494 1.7019026 1.7029768 1.7781362 1.8431101 1.9045527 1.9155304 1.9398232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.31250 474 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707815 -3.5688684 -3.5657756 -3.5638889 -3.5586182 -3.5581959 -3.1218438 -3.1217902 -3.1213949 -3.1213676 -3.1210417 -3.1210346 -3.1209421 -3.1209299 -3.1202396 -3.1202194 -0.5925455 -0.5787241 -0.0111884 0.0027106 0.0904877 0.1051255 0.1321021 0.1413630 0.2106608 0.2316386 0.2591325 0.2614034 0.2792611 0.2896063 0.3872919 0.3916787 0.4436675 0.4596773 0.7623430 0.7867569 0.8904671 0.9162753 1.0102195 1.0271325 1.0804810 1.1213504 1.2798331 1.2975136 1.3812682 1.4385313 1.4588345 1.5095073 1.5414383 1.6827330 1.7092460 1.7636537 1.8763726 1.9159858 1.9230360 1.9916068 1.9973960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 532.251 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.37500 475 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707815 -3.5688696 -3.5657760 -3.5638894 -3.5586198 -3.5581965 -3.1218473 -3.1218006 -3.1213968 -3.1213758 -3.1210583 -3.1210521 -3.1209510 -3.1209384 -3.1202527 -3.1202303 -0.5907179 -0.5802176 -0.0151939 -0.0002093 0.0943804 0.1034180 0.1319945 0.1427125 0.2101591 0.2330793 0.2586202 0.2614856 0.2792766 0.2894562 0.3875412 0.3945473 0.4457869 0.4678798 0.7603553 0.7811975 0.8882224 0.9104040 1.0152358 1.0201542 1.0859604 1.1310654 1.2752744 1.3067277 1.3718561 1.4197402 1.4417548 1.5150665 1.5352062 1.6831271 1.7156348 1.7559240 1.8496648 1.9303813 1.9374185 1.9857867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.43750 476 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5707823 -3.5688690 -3.5657757 -3.5638893 -3.5586192 -3.5581975 -3.1218441 -3.1218006 -3.1213859 -3.1213755 -3.1210552 -3.1210511 -3.1209536 -3.1209364 -3.1202496 -3.1202428 -0.5890985 -0.5816137 -0.0177416 -0.0021124 0.0975476 0.1018290 0.1316031 0.1436269 0.2098514 0.2341194 0.2580324 0.2616777 0.2792956 0.2893917 0.3877941 0.3964443 0.4471119 0.4734905 0.7585375 0.7800878 0.8858810 0.9049637 1.0096670 1.0163772 1.1047937 1.1326082 1.2694104 1.3253232 1.3620694 1.4001998 1.4300000 1.4913016 1.5656763 1.6681832 1.7257864 1.7733209 1.8314523 1.8848101 1.9389635 1.9890130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 624.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.50000 477 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5707823 -3.5688683 -3.5657757 -3.5638874 -3.5586184 -3.5581975 -3.1218252 -3.1217922 -3.1213753 -3.1213726 -3.1210518 -3.1210351 -3.1209444 -3.1209349 -3.1202454 -3.1202402 -0.5883547 -0.5822782 -0.0186130 -0.0027719 0.0996036 0.1003561 0.1314102 0.1439478 0.2097530 0.2345033 0.2577901 0.2617663 0.2793058 0.2893802 0.3878999 0.3971049 0.4475675 0.4754916 0.7577647 0.7802385 0.8851159 0.9025082 1.0074987 1.0142835 1.1220063 1.1239539 1.2671672 1.3379454 1.3574129 1.3877702 1.4284759 1.4793578 1.5851774 1.6527298 1.7300693 1.7944263 1.8313223 1.8476004 1.9428233 1.9852174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.00000 478 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703747 -3.5694109 -3.5652441 -3.5642932 -3.5585133 -3.5583004 -3.1218242 -3.1218098 -3.1213994 -3.1213666 -3.1210679 -3.1210263 -3.1209530 -3.1209220 -3.1202514 -3.1202447 -0.5908731 -0.5791964 0.0068028 0.0111161 0.0868944 0.1086615 0.1270016 0.1335504 0.2190100 0.2242059 0.2571044 0.2596025 0.2779988 0.2851141 0.3790029 0.3856286 0.4225399 0.4314986 0.8105150 0.8337007 0.8740282 0.9050862 0.9453364 0.9722315 1.1936271 1.1956408 1.2065974 1.2628145 1.4495215 1.4902273 1.5454730 1.5691634 1.5934870 1.6258062 1.6789502 1.6842486 1.7969996 1.8457032 1.9571517 1.9860225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2338.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 532.251 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.06250 479 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703753 -3.5694109 -3.5652444 -3.5642934 -3.5585132 -3.5582997 -3.1218247 -3.1218091 -3.1213996 -3.1213807 -3.1210520 -3.1210288 -3.1209438 -3.1209391 -3.1202320 -3.1202293 -0.5907217 -0.5792496 0.0057130 0.0101078 0.0874971 0.1082670 0.1277112 0.1339273 0.2188599 0.2243658 0.2571470 0.2595720 0.2780155 0.2850573 0.3795611 0.3855705 0.4243586 0.4324955 0.8039686 0.8280233 0.8803071 0.9060801 0.9510588 0.9776560 1.1601690 1.1867784 1.2316687 1.2759797 1.4508933 1.4816457 1.5294164 1.5583206 1.5898692 1.6510532 1.6686128 1.7135584 1.7906436 1.8275009 1.9613146 1.9772220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.12500 480 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703753 -3.5694107 -3.5652448 -3.5642929 -3.5585130 -3.5583006 -3.1218287 -3.1218100 -3.1213976 -3.1213704 -3.1210579 -3.1210239 -3.1209469 -3.1209421 -3.1202497 -3.1202290 -0.5902790 -0.5794126 0.0026357 0.0073920 0.0891358 0.1072931 0.1295443 0.1349171 0.2184808 0.2248049 0.2572623 0.2594629 0.2780546 0.2849121 0.3811500 0.3855458 0.4293623 0.4353918 0.7910789 0.8145390 0.8910798 0.9091277 0.9647423 0.9940729 1.1264623 1.1565873 1.2618248 1.2958578 1.4477078 1.4698294 1.5060079 1.5401161 1.5834288 1.6413745 1.7119152 1.7555297 1.7773383 1.7985891 1.9655580 1.9779756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.18750 481 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703748 -3.5694103 -3.5652441 -3.5642921 -3.5585120 -3.5582997 -3.1218250 -3.1218061 -3.1213957 -3.1213696 -3.1210422 -3.1210242 -3.1209390 -3.1209255 -3.1202384 -3.1202270 -0.5895785 -0.5796933 -0.0018353 0.0036263 0.0914453 0.1061315 0.1318569 0.1362235 0.2179892 0.2254509 0.2574473 0.2592488 0.2781182 0.2847447 0.3834902 0.3858326 0.4362410 0.4401233 0.7789433 0.7993529 0.8971574 0.9128182 0.9844764 1.0164244 1.0979848 1.1263472 1.2823761 1.3075021 1.4364512 1.4651480 1.5017434 1.5207628 1.5632646 1.6300113 1.7241524 1.7469588 1.7960751 1.8434640 1.9611934 1.9831950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.25000 482 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703746 -3.5694108 -3.5652439 -3.5642926 -3.5585126 -3.5582990 -3.1218338 -3.1218079 -3.1213991 -3.1213733 -3.1210495 -3.1210296 -3.1209352 -3.1209257 -3.1202480 -3.1202172 -0.5886751 -0.5801005 -0.0068438 -0.0005272 0.0940331 0.1050493 0.1339200 0.1376567 0.2174982 0.2262125 0.2576099 0.2589484 0.2781800 0.2845931 0.3858156 0.3868919 0.4426221 0.4471854 0.7701361 0.7862409 0.8985792 0.9132799 1.0075020 1.0312698 1.0817928 1.1054920 1.2900500 1.3067632 1.4325352 1.4653019 1.4956380 1.5106986 1.5367703 1.6300197 1.6916395 1.7300201 1.8646021 1.9124094 1.9410943 1.9839746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.31250 483 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703756 -3.5694111 -3.5652449 -3.5642927 -3.5585121 -3.5582996 -3.1218399 -3.1218183 -3.1213877 -3.1213760 -3.1210544 -3.1210336 -3.1209392 -3.1209310 -3.1202280 -3.1202204 -0.5876446 -0.5806349 -0.0115635 -0.0044724 0.0965787 0.1041479 0.1352146 0.1391680 0.2170852 0.2269968 0.2576159 0.2587193 0.2782381 0.2844912 0.3869827 0.3893466 0.4476712 0.4553584 0.7649859 0.7772104 0.8966002 0.9096084 1.0223134 1.0269768 1.0813763 1.1099587 1.2894010 1.2991558 1.4306795 1.4646856 1.4688923 1.5032024 1.5358038 1.6341210 1.6746922 1.7173817 1.9001476 1.9390079 1.9628460 1.9866855 1.9985788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 1027.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45833 0.37500 484 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703752 -3.5694109 -3.5652441 -3.5642935 -3.5585141 -3.5583003 -3.1218408 -3.1218075 -3.1213836 -3.1213788 -3.1210490 -3.1210443 -3.1209430 -3.1209424 -3.1202531 -3.1202368 -0.5865892 -0.5812682 -0.0153566 -0.0076928 0.0988205 0.1034052 0.1357840 0.1405175 0.2167776 0.2276938 0.2573714 0.2586998 0.2782852 0.2844400 0.3879057 0.3916390 0.4515818 0.4624804 0.7623794 0.7731310 0.8919460 0.9033703 1.0171293 1.0205695 1.0978581 1.1267541 1.2852849 1.2976558 1.4131529 1.4356687 1.4588510 1.5136233 1.5404301 1.6344491 1.6823275 1.7163386 1.8588031 1.9080504 1.9968895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.43750 485 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703768 -3.5694112 -3.5652443 -3.5642934 -3.5585138 -3.5583014 -3.1218317 -3.1218170 -3.1213882 -3.1213809 -3.1210592 -3.1210505 -3.1209461 -3.1209409 -3.1202491 -3.1202462 -0.5856802 -0.5818955 -0.0177954 -0.0097920 0.1005825 0.1027005 0.1359492 0.1414128 0.2165968 0.2281806 0.2570813 0.2587703 0.2783097 0.2844295 0.3885813 0.3931759 0.4540547 0.4672715 0.7611708 0.7727221 0.8872442 0.8970138 1.0108158 1.0147916 1.1191099 1.1365350 1.2823991 1.3071915 1.3876000 1.4031484 1.4651336 1.5074342 1.5605606 1.6262020 1.6982015 1.7354755 1.8242636 1.8573124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.50000 486 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703768 -3.5694113 -3.5652444 -3.5642937 -3.5585140 -3.5583014 -3.1218319 -3.1218201 -3.1213912 -3.1213825 -3.1210709 -3.1210524 -3.1209471 -3.1209418 -3.1202500 -3.1202472 -0.5852708 -0.5822058 -0.0186346 -0.0105198 0.1017417 0.1019235 0.1359721 0.1417222 0.2165347 0.2283558 0.2569657 0.2588027 0.2783171 0.2844274 0.3888321 0.3937130 0.4548991 0.4689536 0.7608637 0.7730608 0.8854225 0.8941056 1.0087664 1.0125318 1.1331552 1.1341744 1.2824140 1.3153889 1.3776478 1.3855036 1.4702855 1.5009578 1.5737910 1.6184289 1.7062677 1.7531771 1.8143274 1.8254241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.00000 487 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699165 -3.5699165 -3.5647470 -3.5647470 -3.5584064 -3.5584064 -3.1218178 -3.1218178 -3.1213985 -3.1213985 -3.1210579 -3.1210579 -3.1209326 -3.1209326 -3.1202412 -3.1202412 -0.5845849 -0.5845849 0.0074649 0.0074649 0.0990438 0.0990438 0.1303192 0.1303192 0.2223585 0.2223585 0.2576941 0.2576941 0.2802077 0.2802077 0.3814250 0.3814250 0.4266198 0.4266198 0.8228489 0.8228489 0.8887638 0.8887638 0.9569201 0.9569201 1.2004017 1.2004017 1.2295949 1.2295949 1.5116353 1.5116353 1.5224987 1.5224987 1.6216389 1.6216389 1.6602851 1.6602851 1.8181499 1.8181499 1.9765480 1.9765480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.06250 488 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699157 -3.5699157 -3.5647473 -3.5647473 -3.5584061 -3.5584061 -3.1218165 -3.1218165 -3.1213854 -3.1213854 -3.1210365 -3.1210365 -3.1209384 -3.1209384 -3.1202308 -3.1202308 -0.5845324 -0.5845324 0.0064464 0.0064464 0.0991532 0.0991532 0.1308264 0.1308264 0.2223492 0.2223492 0.2576913 0.2576913 0.2802031 0.2802031 0.3817434 0.3817434 0.4280150 0.4280150 0.8162233 0.8162233 0.8934383 0.8934383 0.9620723 0.9620723 1.1757007 1.1757007 1.2526374 1.2526374 1.5028457 1.5028457 1.5192983 1.5192983 1.6103788 1.6103788 1.6880755 1.6880755 1.8029595 1.8029595 1.9838353 1.9838353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.12500 489 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699156 -3.5699156 -3.5647470 -3.5647470 -3.5584061 -3.5584061 -3.1218153 -3.1218153 -3.1213861 -3.1213861 -3.1210390 -3.1210390 -3.1209368 -3.1209368 -3.1202439 -3.1202439 -0.5843827 -0.5843827 0.0036122 0.0036122 0.0994765 0.0994765 0.1321806 0.1321806 0.2223213 0.2223213 0.2576720 0.2576720 0.2801957 0.2801957 0.3826690 0.3826690 0.4319593 0.4319593 0.8023147 0.8023147 0.9010823 0.9010823 0.9774351 0.9774351 1.1416519 1.1416519 1.2805606 1.2805606 1.4801922 1.4801922 1.5203209 1.5203209 1.5933250 1.5933250 1.7358577 1.7358577 1.7764720 1.7764720 1.9942679 1.9942679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.18750 490 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699161 -3.5699161 -3.5647476 -3.5647476 -3.5584064 -3.5584064 -3.1218231 -3.1218231 -3.1213854 -3.1213854 -3.1210417 -3.1210417 -3.1209463 -3.1209463 -3.1202361 -3.1202361 -0.5841581 -0.5841581 -0.0004525 -0.0004525 0.0999904 0.0999904 0.1339777 0.1339777 0.2223033 0.2223033 0.2576236 0.2576236 0.2801945 0.2801945 0.3840997 0.3840997 0.4378342 0.4378342 0.7881969 0.7881969 0.9056102 0.9056102 1.0000925 1.0000925 1.1108043 1.1108043 1.2981687 1.2981687 1.4649943 1.4649943 1.5194950 1.5194950 1.5753181 1.5753181 1.7254443 1.7254443 1.8176333 1.8176333 1.9961463 1.9961463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.25000 491 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699156 -3.5699156 -3.5647473 -3.5647473 -3.5584051 -3.5584051 -3.1218253 -3.1218253 -3.1213853 -3.1213853 -3.1210404 -3.1210404 -3.1209313 -3.1209313 -3.1202230 -3.1202230 -0.5838923 -0.5838923 -0.0050076 -0.0050076 0.1006419 0.1006419 0.1357946 0.1357946 0.2223322 0.2223322 0.2575519 0.2575519 0.2802173 0.2802173 0.3858625 0.3858625 0.4447157 0.4447157 0.7770152 0.7770152 0.9061960 0.9061960 1.0215062 1.0215062 1.0903749 1.0903749 1.3013560 1.3013560 1.4658131 1.4658131 1.5042429 1.5042429 1.5671713 1.5671713 1.6987700 1.6987700 1.8884826 1.8884826 1.9763939 1.9763939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.31250 492 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699153 -3.5699153 -3.5647474 -3.5647474 -3.5584051 -3.5584051 -3.1218249 -3.1218249 -3.1213868 -3.1213868 -3.1210389 -3.1210389 -3.1209255 -3.1209255 -3.1202247 -3.1202247 -0.5836259 -0.5836259 -0.0093406 -0.0093406 0.1013311 0.1013311 0.1373262 0.1373262 0.2223993 0.2223993 0.2574569 0.2574569 0.2802406 0.2802406 0.3877010 0.3877010 0.4514891 0.4514891 0.7699091 0.7699091 0.9030585 0.9030585 1.0264426 1.0264426 1.0936781 1.0936781 1.2958513 1.2958513 1.4648195 1.4648195 1.4859470 1.4859470 1.5702071 1.5702071 1.6842998 1.6842998 1.9282514 1.9282514 1.9695557 1.9695557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 652.451 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.37500 493 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699172 -3.5699172 -3.5647477 -3.5647477 -3.5584077 -3.5584077 -3.1218356 -3.1218356 -3.1213875 -3.1213875 -3.1210607 -3.1210607 -3.1209515 -3.1209515 -3.1202534 -3.1202534 -0.5834006 -0.5834006 -0.0128623 -0.0128623 0.1019402 0.1019402 0.1384208 0.1384208 0.2224758 0.2224758 0.2573490 0.2573490 0.2802620 0.2802620 0.3893234 0.3893234 0.4571046 0.4571046 0.7667350 0.7667350 0.8970732 0.8970732 1.0189256 1.0189256 1.1136290 1.1136290 1.2914550 1.2914550 1.4294711 1.4294711 1.5006059 1.5006059 1.5707525 1.5707525 1.6885190 1.6885190 1.8806731 1.8806731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.43750 494 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699168 -3.5699168 -3.5647476 -3.5647476 -3.5584074 -3.5584074 -3.1218261 -3.1218261 -3.1213875 -3.1213875 -3.1210606 -3.1210606 -3.1209444 -3.1209444 -3.1202485 -3.1202485 -0.5832490 -0.5832490 -0.0151447 -0.0151447 0.1023633 0.1023633 0.1390690 0.1390690 0.2225522 0.2225522 0.2572771 0.2572771 0.2802864 0.2802864 0.3904433 0.3904433 0.4607834 0.4607834 0.7661848 0.7661848 0.8909237 0.8909237 1.0126920 1.0126920 1.1310515 1.1310515 1.2935120 1.2935120 1.3963199 1.3963199 1.5162598 1.5162598 1.5644248 1.5644248 1.7087142 1.7087142 1.8355110 1.8355110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.50000 495 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699159 -3.5699159 -3.5647473 -3.5647473 -3.5584072 -3.5584072 -3.1218218 -3.1218218 -3.1213769 -3.1213769 -3.1210427 -3.1210427 -3.1209431 -3.1209431 -3.1202482 -3.1202482 -0.5831956 -0.5831956 -0.0159331 -0.0159331 0.1025153 0.1025153 0.1392805 0.1392805 0.2225831 0.2225831 0.2572550 0.2572550 0.2802994 0.2802994 0.3908464 0.3908464 0.4620575 0.4620575 0.7663330 0.7663330 0.8882770 0.8882770 1.0105985 1.0105985 1.1375600 1.1375600 1.2970470 1.2970470 1.3814955 1.3814955 1.5239144 1.5239144 1.5593689 1.5593689 1.7237740 1.7237740 1.8128012 1.8128012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.00000 496 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5719070 -3.5680485 -3.5665446 -3.5627404 -3.5590069 -3.5578244 -3.1218593 -3.1217389 -3.1213602 -3.1213350 -3.1210483 -3.1210179 -3.1209392 -3.1209300 -3.1202611 -3.1202192 -0.6283944 -0.5667514 0.0130989 0.0390786 0.0723335 0.1081771 0.1140311 0.1463364 0.1807489 0.2529648 0.2693173 0.2771379 0.3012627 0.3023281 0.3919188 0.4286109 0.4370987 0.4483226 0.7422354 0.8269980 0.8328731 0.9754486 0.9802740 1.0201358 1.0521742 1.1217039 1.1413122 1.3419504 1.4518797 1.5074433 1.5139552 1.5247613 1.5684130 1.5845208 1.5943400 1.6368131 1.7269157 1.9950944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 613.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.912 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.06250 497 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719067 -3.5680475 -3.5665451 -3.5627424 -3.5590065 -3.5578211 -3.1218820 -3.1217384 -3.1213615 -3.1213522 -3.1210170 -3.1209970 -3.1209346 -3.1209340 -3.1202481 -3.1201925 -0.6278894 -0.5673425 0.0126792 0.0385212 0.0727886 0.1081085 0.1137567 0.1469076 0.1806814 0.2535419 0.2694388 0.2777042 0.3012476 0.3023367 0.3919792 0.4217255 0.4452420 0.4466133 0.7435923 0.8305846 0.8336562 0.9729536 0.9758455 1.0152019 1.0525564 1.1243135 1.1492727 1.3355431 1.4301503 1.4915810 1.5118779 1.5189166 1.5884153 1.6052168 1.6062654 1.6486485 1.7258638 1.9405935 1.9840739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.12500 498 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719065 -3.5680469 -3.5665446 -3.5627428 -3.5590064 -3.5578210 -3.1218819 -3.1217390 -3.1213599 -3.1213537 -3.1210205 -3.1210053 -3.1209324 -3.1209143 -3.1202387 -3.1202087 -0.6263949 -0.5690812 0.0114812 0.0370455 0.0741336 0.1078660 0.1129152 0.1484369 0.1804908 0.2552356 0.2697354 0.2792637 0.3012224 0.3023518 0.3921275 0.4138167 0.4418062 0.4568423 0.7475084 0.8357546 0.8408473 0.9559051 0.9769993 1.0024237 1.0538170 1.1277163 1.1689198 1.3211818 1.3889921 1.4607763 1.5087279 1.5115867 1.6144913 1.6364078 1.6525650 1.6770632 1.7257197 1.8860984 1.9409991 1.9765589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.18750 499 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719052 -3.5680461 -3.5665444 -3.5627428 -3.5590063 -3.5578192 -3.1218762 -3.1217368 -3.1213567 -3.1213546 -3.1210101 -3.1209991 -3.1209204 -3.1208992 -3.1202307 -3.1201827 -0.6239728 -0.5718688 0.0096903 0.0351058 0.0762856 0.1073977 0.1115209 0.1504715 0.1801545 0.2578908 0.2702181 0.2813699 0.3011870 0.3023852 0.3923748 0.4083994 0.4348221 0.4681625 0.7535493 0.8382245 0.8563986 0.9369293 0.9788007 0.9862465 1.0563598 1.1252302 1.1894763 1.3092882 1.3437202 1.4419430 1.5004986 1.5087248 1.6259644 1.6745678 1.6975796 1.7130114 1.7389468 1.8438693 1.8867237 1.9387215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.25000 500 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719056 -3.5680463 -3.5665455 -3.5627428 -3.5590073 -3.5578205 -3.1218741 -3.1217395 -3.1213563 -3.1213539 -3.1210181 -3.1210024 -3.1209275 -3.1209245 -3.1202331 -3.1202159 -0.6207369 -0.5755380 0.0076044 0.0331092 0.0791079 0.1067272 0.1095962 0.1525258 0.1796815 0.2612437 0.2707956 0.2833369 0.3011441 0.3024241 0.3927285 0.4060372 0.4268292 0.4781307 0.7610734 0.8388795 0.8751308 0.9220146 0.9703689 0.9810147 1.0610364 1.1155200 1.1946104 1.2980239 1.3138236 1.4419739 1.4935398 1.5090197 1.6224320 1.6981975 1.6992827 1.7514498 1.7934251 1.8259299 1.8302267 1.9315246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.31250 501 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719052 -3.5680478 -3.5665446 -3.5627431 -3.5590075 -3.5578202 -3.1218527 -3.1217509 -3.1213565 -3.1213513 -3.1210110 -3.1210008 -3.1209429 -3.1209388 -3.1202457 -3.1202048 -0.6168717 -0.5798364 0.0055779 0.0313536 0.0824038 0.1059727 0.1072097 0.1542743 0.1791464 0.2649590 0.2714103 0.2845296 0.3011186 0.3024474 0.3932105 0.4065830 0.4189974 0.4860158 0.7694278 0.8347626 0.8943583 0.9155474 0.9569601 0.9832602 1.0692999 1.1025522 1.1781045 1.2534288 1.3406097 1.4595743 1.4898430 1.5109772 1.6101165 1.6731508 1.6912874 1.7646771 1.7958280 1.8580724 1.8635539 1.9503771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 634.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.37500 502 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719052 -3.5680488 -3.5665450 -3.5627432 -3.5590080 -3.5578210 -3.1218531 -3.1217536 -3.1213717 -3.1213556 -3.1210117 -3.1210107 -3.1209636 -3.1209414 -3.1202487 -3.1202056 -0.6127062 -0.5843702 0.0039192 0.0300005 0.0858781 0.1045101 0.1052810 0.1555578 0.1786488 0.2685875 0.2719697 0.2846134 0.3010827 0.3024817 0.3938376 0.4090228 0.4123141 0.4914021 0.7781719 0.8255867 0.9110229 0.9176451 0.9468410 0.9850668 1.0829555 1.0917340 1.1525714 1.2111509 1.3789410 1.4885494 1.4892184 1.5132109 1.5912960 1.6427820 1.6702571 1.7081756 1.8455186 1.9072064 1.9336546 1.9830611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.43750 503 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719041 -3.5680491 -3.5665442 -3.5627429 -3.5590070 -3.5578220 -3.1218326 -3.1217606 -3.1213744 -3.1213354 -3.1210273 -3.1210049 -3.1209527 -3.1209255 -3.1202406 -3.1202170 -0.6089471 -0.5883755 0.0028491 0.0291474 0.0889920 0.1019217 0.1048034 0.1563333 0.1783029 0.2715571 0.2723620 0.2838982 0.3010675 0.3025159 0.3945222 0.4076632 0.4116488 0.4943731 0.7869106 0.8147071 0.9222764 0.9238515 0.9396182 0.9861171 1.0868874 1.1028521 1.1296298 1.1730504 1.4179548 1.4902404 1.5124663 1.5193174 1.5716171 1.6185814 1.6534203 1.6614414 1.8953240 1.9629464 1.9931030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.50000 504 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5719040 -3.5680491 -3.5665443 -3.5627421 -3.5590065 -3.5578210 -3.1218318 -3.1217581 -3.1213871 -3.1213572 -3.1210300 -3.1209884 -3.1209585 -3.1209154 -3.1202453 -3.1202029 -0.6072176 -0.5901915 0.0024813 0.0288558 0.0904555 0.1006455 0.1046305 0.1565894 0.1781777 0.2725104 0.2728062 0.2833887 0.3010614 0.3025383 0.3948892 0.4059193 0.4127636 0.4952891 0.7923593 0.8082205 0.9262333 0.9282523 0.9356446 0.9864334 1.0867508 1.1194652 1.1202064 1.1494969 1.4389056 1.4909190 1.5093637 1.5273056 1.5777891 1.5983976 1.6424368 1.6471786 1.9253041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.00000 505 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719333 -3.5674554 -3.5671498 -3.5627296 -3.5589404 -3.5578868 -3.1218444 -3.1217396 -3.1213623 -3.1213602 -3.1210598 -3.1210086 -3.1209388 -3.1209363 -3.1202630 -3.1202187 -0.6222090 -0.5665546 0.0199300 0.0348194 0.0590688 0.1138750 0.1172242 0.1449553 0.1863747 0.2437103 0.2638060 0.2736676 0.2970752 0.3011068 0.3920560 0.4210780 0.4268022 0.4406196 0.7509229 0.8217992 0.8413375 0.9784010 0.9942207 1.0206550 1.0700421 1.1159960 1.1348685 1.3459098 1.4527124 1.4801709 1.5369030 1.5439843 1.5803626 1.5843014 1.6342934 1.6724893 1.7303671 1.9532719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.06250 506 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719331 -3.5674546 -3.5671500 -3.5627296 -3.5589407 -3.5578838 -3.1218552 -3.1217399 -3.1213602 -3.1213571 -3.1210390 -3.1210212 -3.1209364 -3.1209347 -3.1202449 -3.1202034 -0.6217417 -0.5670753 0.0188498 0.0346775 0.0598111 0.1136701 0.1168742 0.1454902 0.1862766 0.2443288 0.2639474 0.2741121 0.2970692 0.3011158 0.3920253 0.4148443 0.4326125 0.4411081 0.7523326 0.8257488 0.8410130 0.9694388 0.9952929 1.0183471 1.0718718 1.1145218 1.1446187 1.3406289 1.4245868 1.4830467 1.5198184 1.5435796 1.5938354 1.6111394 1.6409952 1.6854370 1.7292426 1.9307879 1.9859844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 497.114 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.12500 507 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719324 -3.5674534 -3.5671495 -3.5627296 -3.5589400 -3.5578834 -3.1218544 -3.1217385 -3.1213593 -3.1213516 -3.1210275 -3.1210052 -3.1209296 -3.1209078 -3.1202337 -3.1202081 -0.6203592 -0.5686085 0.0159281 0.0342907 0.0619285 0.1129175 0.1159231 0.1469177 0.1859768 0.2461561 0.2643144 0.2753007 0.2970565 0.3011479 0.3918855 0.4082253 0.4323467 0.4484409 0.7564684 0.8367364 0.8398749 0.9539124 0.9892779 1.0149437 1.0738814 1.1180470 1.1627454 1.3260866 1.3851730 1.4579270 1.5011380 1.5598937 1.6027704 1.6563951 1.6733787 1.7056181 1.7371191 1.8881795 1.9279183 1.9709878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 516.181 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.18750 508 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719319 -3.5674538 -3.5671493 -3.5627290 -3.5589399 -3.5578830 -3.1218519 -3.1217414 -3.1213558 -3.1213393 -3.1210162 -3.1210059 -3.1209213 -3.1209067 -3.1202279 -3.1202014 -0.6181212 -0.5710742 0.0119162 0.0337394 0.0651830 0.1113096 0.1146530 0.1487998 0.1854839 0.2490342 0.2648988 0.2767778 0.2970359 0.3011987 0.3915431 0.4040020 0.4273912 0.4591357 0.7628339 0.8361477 0.8538338 0.9411209 0.9744929 1.0142961 1.0748154 1.1215433 1.1807679 1.3069901 1.3467198 1.4395723 1.4889751 1.5613105 1.6157536 1.6959980 1.6992350 1.7327659 1.7718416 1.8480083 1.8710903 1.9376392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.25000 0.25000 509 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719324 -3.5674546 -3.5671498 -3.5627294 -3.5589409 -3.5578830 -3.1218514 -3.1217482 -3.1213578 -3.1213390 -3.1210137 -3.1210080 -3.1209320 -3.1209279 -3.1202267 -3.1202135 -0.6151348 -0.5743311 0.0076233 0.0331145 0.0693355 0.1087042 0.1133064 0.1506707 0.1848410 0.2526917 0.2656336 0.2779391 0.2970073 0.3012403 0.3907382 0.4025960 0.4216980 0.4695847 0.7701626 0.8302176 0.8734322 0.9356132 0.9575025 1.0149001 1.0759001 1.1192021 1.1856600 1.2943824 1.3122424 1.4429174 1.4819165 1.5550819 1.6173802 1.6968413 1.7171056 1.7786916 1.8075820 1.8239499 1.8416507 1.9280996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.31250 510 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719322 -3.5674549 -3.5671495 -3.5627291 -3.5589404 -3.5578830 -3.1218453 -3.1217597 -3.1213568 -3.1213377 -3.1210248 -3.1210081 -3.1209413 -3.1209286 -3.1202413 -3.1202011 -0.6115733 -0.5781642 0.0037121 0.0325129 0.0741697 0.1051982 0.1120075 0.1522288 0.1841621 0.2567483 0.2664351 0.2782731 0.2969830 0.3012744 0.3893236 0.4035362 0.4169089 0.4787417 0.7763517 0.8229612 0.8924565 0.9374207 0.9446482 1.0155122 1.0769897 1.1147693 1.1673949 1.2601302 1.3247492 1.4643841 1.4789690 1.5469778 1.6060626 1.6751287 1.7132426 1.7513861 1.8285370 1.8626543 1.8891755 1.9475409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.37500 511 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719313 -3.5674549 -3.5671501 -3.5627295 -3.5589412 -3.5578836 -3.1218390 -3.1217594 -3.1213549 -3.1213355 -3.1210229 -3.1210162 -3.1209401 -3.1209332 -3.1202396 -3.1202125 -0.6077390 -0.5822300 0.0006426 0.0320128 0.0794667 0.1009356 0.1109049 0.1533417 0.1835655 0.2607201 0.2672133 0.2775790 0.2969555 0.3012892 0.3875728 0.4051238 0.4143618 0.4858516 0.7792904 0.8171836 0.9076709 0.9306043 0.9522790 1.0154469 1.0774219 1.1154103 1.1392877 1.2197983 1.3606561 1.4791433 1.4965775 1.5367609 1.5841116 1.6517779 1.6932007 1.7036509 1.8755993 1.9085114 1.9587218 1.9817582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.43750 512 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719312 -3.5674563 -3.5671508 -3.5627302 -3.5589408 -3.5578844 -3.1218415 -3.1217662 -3.1213887 -3.1213721 -3.1210472 -3.1210059 -3.1209612 -3.1209299 -3.1202447 -3.1202163 -0.6042761 -0.5858482 -0.0012996 0.0316814 0.0849673 0.0960878 0.1101600 0.1539909 0.1831537 0.2639121 0.2679371 0.2761896 0.2969285 0.3013072 0.3860818 0.4056190 0.4143492 0.4903516 0.7791479 0.8143437 0.9177101 0.9250146 0.9645891 1.0145002 1.0793862 1.1095090 1.1299717 1.1829066 1.3999912 1.4801960 1.5214547 1.5323128 1.5592521 1.6410385 1.6536219 1.6811798 1.9264784 1.9589937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.50000 513 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719314 -3.5674566 -3.5671516 -3.5627307 -3.5589413 -3.5578839 -3.1218475 -3.1217747 -3.1213896 -3.1213755 -3.1210519 -3.1210011 -3.1209621 -3.1209213 -3.1202463 -3.1202124 -0.6026775 -0.5875013 -0.0019614 0.0315640 0.0895379 0.0917419 0.1098968 0.1542006 0.1830068 0.2651802 0.2683954 0.2753168 0.2969172 0.3013025 0.3854977 0.4055579 0.4147932 0.4918945 0.7786001 0.8136122 0.9213722 0.9232831 0.9701269 1.0137632 1.0845386 1.0953059 1.1470914 1.1562933 1.4222382 1.4787086 1.5115633 1.5383128 1.5650494 1.6238358 1.6424126 1.6742345 1.9601072 1.9944273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.00000 514 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718800 -3.5677587 -3.5668601 -3.5627942 -3.5588651 -3.5579548 -3.1218422 -3.1217400 -3.1213629 -3.1213436 -3.1210572 -3.1210179 -3.1209373 -3.1209346 -3.1202360 -3.1202026 -0.6154088 -0.5668510 0.0178133 0.0412247 0.0453409 0.1191327 0.1201214 0.1435641 0.1930042 0.2353164 0.2587963 0.2695829 0.2924513 0.3006613 0.3898082 0.4144742 0.4146032 0.4363191 0.7578786 0.8202555 0.8434932 0.9697343 0.9759426 1.0673392 1.0718817 1.1214368 1.1512351 1.3542489 1.4386005 1.4423537 1.5489691 1.5587363 1.5894565 1.6099568 1.6923840 1.6935618 1.7626703 1.9061835 1.9713783 1.9868589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.06250 515 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718796 -3.5677590 -3.5668599 -3.5627945 -3.5588655 -3.5579553 -3.1218522 -3.1217428 -3.1213623 -3.1213457 -3.1210446 -3.1210251 -3.1209362 -3.1209212 -3.1202367 -3.1202009 -0.6149879 -0.5672902 0.0166955 0.0389794 0.0481744 0.1179796 0.1206343 0.1440263 0.1928534 0.2359197 0.2589627 0.2698885 0.2924458 0.3006623 0.3898197 0.4067706 0.4224814 0.4367421 0.7586249 0.8249219 0.8418655 0.9569215 0.9850531 1.0600344 1.0809156 1.1128504 1.1628842 1.3483088 1.4024776 1.4688524 1.5297293 1.5445029 1.6102661 1.6410778 1.6761989 1.7103149 1.7674742 1.9041391 1.9476124 1.9751298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 879.669 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.29167 0.12500 516 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718794 -3.5677587 -3.5668597 -3.5627943 -3.5588652 -3.5579558 -3.1218505 -3.1217434 -3.1213574 -3.1213422 -3.1210382 -3.1210297 -3.1209323 -3.1209216 -3.1202348 -3.1202126 -0.6137436 -0.5685875 0.0135698 0.0362131 0.0527361 0.1157322 0.1209191 0.1452735 0.1924104 0.2376924 0.2594664 0.2706734 0.2924416 0.3006710 0.3898458 0.4004792 0.4263865 0.4410791 0.7613782 0.8348810 0.8396341 0.9436071 0.9862170 1.0549041 1.0869455 1.1082940 1.1809624 1.3259633 1.3755148 1.4592042 1.5028969 1.5587034 1.6256560 1.6763429 1.6950986 1.7175380 1.7897774 1.8755612 1.9131615 1.9640198 1.9862565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1935.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 503.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.18750 517 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718789 -3.5677582 -3.5668591 -3.5627939 -3.5588645 -3.5579547 -3.1218387 -3.1217480 -3.1213524 -3.1213467 -3.1210259 -3.1210121 -3.1209238 -3.1209134 -3.1202273 -3.1202003 -0.6117320 -0.5706789 0.0091252 0.0341139 0.0577791 0.1127275 0.1206195 0.1469450 0.1917273 0.2404737 0.2602580 0.2715640 0.2924334 0.3006676 0.3894981 0.3964376 0.4250575 0.4504264 0.7665747 0.8276957 0.8566663 0.9353475 0.9764381 1.0539953 1.0824596 1.1170282 1.1957639 1.2938363 1.3549444 1.4424772 1.4835043 1.5868451 1.6093269 1.6988187 1.7295771 1.7465747 1.8264109 1.8286460 1.8867345 1.9346988 1.9870211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.25000 518 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718795 -3.5677574 -3.5668601 -3.5627940 -3.5588648 -3.5579547 -3.1218335 -3.1217645 -3.1213517 -3.1213476 -3.1210332 -3.1210151 -3.1209331 -3.1209192 -3.1202268 -3.1202016 -0.6090530 -0.5734546 0.0042745 0.0325750 0.0631917 0.1090914 0.1197362 0.1486311 0.1909078 0.2439638 0.2612247 0.2721131 0.2924232 0.3006208 0.3874413 0.3958962 0.4224576 0.4609763 0.7729806 0.8182351 0.8764261 0.9313307 0.9652118 1.0536605 1.0777223 1.1223160 1.1990156 1.2756441 1.3249204 1.4476952 1.4727949 1.5809709 1.6074466 1.6970669 1.7490269 1.7798419 1.8122015 1.8601498 1.8763468 1.9196991 1.9984525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.31250 519 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718785 -3.5677581 -3.5668601 -3.5627938 -3.5588651 -3.5579545 -3.1218247 -3.1217568 -3.1213670 -3.1213470 -3.1210339 -3.1210236 -3.1209449 -3.1209271 -3.1202398 -3.1201991 -0.6058659 -0.5767401 -0.0001878 0.0314453 0.0688975 0.1049460 0.1184841 0.1500414 0.1900877 0.2477656 0.2622389 0.2719841 0.2924105 0.3005522 0.3842987 0.3977621 0.4203608 0.4709894 0.7767595 0.8120000 0.8931657 0.9259016 0.9660130 1.0510811 1.0749473 1.1182660 1.1837686 1.2715311 1.3068273 1.4593790 1.4802722 1.5576578 1.5966950 1.6856541 1.7504533 1.7578326 1.8400748 1.8773303 1.9274188 1.9383947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.37500 520 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718794 -3.5677590 -3.5668609 -3.5627937 -3.5588662 -3.5579562 -3.1218278 -3.1217649 -3.1213664 -3.1213460 -3.1210524 -3.1210328 -3.1209516 -3.1209421 -3.1202398 -3.1202170 -0.6024413 -0.5802497 -0.0037090 0.0306446 0.0746970 0.1004101 0.1171982 0.1510471 0.1894027 0.2514024 0.2631309 0.2711500 0.2923926 0.3004713 0.3813512 0.4000133 0.4193745 0.4793336 0.7746939 0.8118979 0.9039064 0.9195847 0.9808908 1.0458391 1.0739471 1.1055500 1.1686792 1.2408421 1.3347964 1.4593878 1.5126891 1.5365447 1.5633593 1.6799094 1.7137063 1.7465484 1.8655309 1.9337136 1.9640967 1.9827786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.43750 521 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718790 -3.5677598 -3.5668609 -3.5627934 -3.5588656 -3.5579558 -3.1218308 -3.1217671 -3.1213665 -3.1213478 -3.1210536 -3.1210122 -3.1209467 -3.1209297 -3.1202376 -3.1202121 -0.5993484 -0.5833997 -0.0059421 0.0301616 0.0800811 0.0958677 0.1162483 0.1516353 0.1889550 0.2542625 0.2637434 0.2700276 0.2923811 0.3004308 0.3792931 0.4015643 0.4193156 0.4849524 0.7705693 0.8138634 0.9098742 0.9165346 0.9996051 1.0390590 1.0746066 1.0898975 1.1636132 1.2121637 1.3720557 1.4582205 1.5139393 1.5284499 1.5545660 1.6666493 1.6862300 1.7320136 1.9113233 1.9796935 1.9836326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.50000 522 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718795 -3.5677599 -3.5668608 -3.5627939 -3.5588662 -3.5579565 -3.1218321 -3.1217685 -3.1213588 -3.1213579 -3.1210567 -3.1210155 -3.1209532 -3.1209490 -3.1202382 -3.1202219 -0.5979166 -0.5848519 -0.0067075 0.0299986 0.0829629 0.0932809 0.1158987 0.1518263 0.1887985 0.2554167 0.2639450 0.2694612 0.2923771 0.3004074 0.3785527 0.4020718 0.4194410 0.4869422 0.7687591 0.8146323 0.9128661 0.9150125 1.0096817 1.0343990 1.0772676 1.0806340 1.1641827 1.1995380 1.3936706 1.4544760 1.5007644 1.5174355 1.5795665 1.6410635 1.6873731 1.7253124 1.9590996 1.9639703 1.9900679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 1092.778 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.33333 0.00000 523 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717461 -3.5683602 -3.5662732 -3.5629358 -3.5587820 -3.5580331 -3.1218330 -3.1217431 -3.1213604 -3.1213499 -3.1210370 -3.1210085 -3.1209258 -3.1209224 -3.1202251 -3.1202049 -0.6082423 -0.5678425 0.0118053 0.0322532 0.0533784 0.1227981 0.1228554 0.1422833 0.2002118 0.2284362 0.2544482 0.2651108 0.2878192 0.3002360 0.3839241 0.4036822 0.4114583 0.4322327 0.7640834 0.8225382 0.8401327 0.9467250 0.9747517 1.0546115 1.1255141 1.1357294 1.1749305 1.3695083 1.4060149 1.4237766 1.5538862 1.5700029 1.6095292 1.6256672 1.7092549 1.7536917 1.8164938 1.8557957 1.9148947 1.9288531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.06250 524 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717472 -3.5683605 -3.5662741 -3.5629358 -3.5587824 -3.5580349 -3.1218356 -3.1217506 -3.1213634 -3.1213582 -3.1210523 -3.1210260 -3.1209379 -3.1209276 -3.1202345 -3.1202075 -0.6078774 -0.5681924 0.0108801 0.0314773 0.0544298 0.1203606 0.1246874 0.1426359 0.1999927 0.2290068 0.2546686 0.2652874 0.2878141 0.3001911 0.3841258 0.3991643 0.4166226 0.4326627 0.7635578 0.8278034 0.8375391 0.9411361 0.9809919 1.0556206 1.1192214 1.1290662 1.1884269 1.3548453 1.3873108 1.4492226 1.5344596 1.5523958 1.6250974 1.6585350 1.6987433 1.7580455 1.8222166 1.8653761 1.9015071 1.9166735 1.9921450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.12500 525 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717472 -3.5683605 -3.5662732 -3.5629356 -3.5587813 -3.5580354 -3.1218456 -3.1217485 -3.1213586 -3.1213544 -3.1210434 -3.1210208 -3.1209336 -3.1209245 -3.1202309 -3.1202060 -0.6067992 -0.5692261 0.0082224 0.0297043 0.0571972 0.1172474 0.1259392 0.1436131 0.1993840 0.2306559 0.2553129 0.2657454 0.2878135 0.3000700 0.3848302 0.3932276 0.4229322 0.4354570 0.7636807 0.8271228 0.8446889 0.9335712 0.9870320 1.0606041 1.0998829 1.1293181 1.2084803 1.3184450 1.3804087 1.4553909 1.5130253 1.5408689 1.6398328 1.6961494 1.7086143 1.7608817 1.8443137 1.8489782 1.8928741 1.9108663 1.9653711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 503.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.18750 526 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717466 -3.5683592 -3.5662727 -3.5629359 -3.5587809 -3.5580342 -3.1218431 -3.1217595 -3.1213532 -3.1213511 -3.1210212 -3.1210155 -3.1209327 -3.1209110 -3.1202297 -3.1202048 -0.6050597 -0.5708996 0.0042607 0.0277811 0.0610626 0.1135572 0.1264024 0.1449985 0.1985103 0.2331804 0.2563006 0.2662013 0.2878132 0.2998589 0.3858702 0.3884588 0.4251835 0.4431861 0.7664671 0.8158725 0.8642683 0.9287307 0.9840511 1.0705745 1.0842695 1.1287758 1.2241377 1.2832095 1.3701255 1.4434784 1.4901354 1.5609104 1.6197143 1.7250692 1.7407476 1.7735135 1.8160259 1.8760827 1.8941439 1.9177881 1.9360129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.25000 527 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717470 -3.5683597 -3.5662737 -3.5629359 -3.5587822 -3.5580342 -3.1218264 -3.1217766 -3.1213688 -3.1213574 -3.1210520 -3.1210353 -3.1209312 -3.1209251 -3.1202288 -3.1202074 -0.6027501 -0.5731333 -0.0002723 0.0261078 0.0656350 0.1094648 0.1260066 0.1464894 0.1975242 0.2362549 0.2574610 0.2663699 0.2878125 0.2996005 0.3830975 0.3890321 0.4252539 0.4534370 0.7711803 0.8053773 0.8839209 0.9242358 0.9795823 1.0701944 1.0839739 1.1221920 1.2329496 1.2620908 1.3433470 1.4464657 1.4805534 1.5594454 1.6054562 1.7268075 1.7394659 1.8138772 1.8291958 1.8703251 1.8931747 1.9240702 1.9537056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2023.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.31250 528 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717479 -3.5683611 -3.5662741 -3.5629356 -3.5587823 -3.5580353 -3.1218282 -3.1217777 -3.1213737 -3.1213645 -3.1210568 -3.1210454 -3.1209491 -3.1209402 -3.1202409 -3.1202160 -0.6000119 -0.5757965 -0.0045914 0.0247749 0.0706388 0.1051617 0.1249585 0.1478110 0.1965943 0.2395293 0.2586053 0.2660844 0.2878083 0.2993402 0.3793967 0.3916746 0.4250208 0.4637468 0.7729415 0.8017906 0.8969178 0.9177935 0.9862226 1.0611060 1.0899264 1.1078571 1.2239852 1.2727937 1.3106629 1.4484411 1.4964370 1.5375976 1.5806650 1.7224375 1.7465742 1.8072639 1.8453799 1.8867448 1.9028017 1.9498333 1.9933340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.37500 529 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717475 -3.5683613 -3.5662738 -3.5629354 -3.5587822 -3.5580356 -3.1218330 -3.1217797 -3.1213800 -3.1213587 -3.1210569 -3.1210258 -3.1209476 -3.1209297 -3.1202456 -3.1202275 -0.5970798 -0.5786665 -0.0080756 0.0237963 0.0757455 0.1008289 0.1236814 0.1487993 0.1958575 0.2425690 0.2594833 0.2654672 0.2878016 0.2991488 0.3764309 0.3942007 0.4250171 0.4726311 0.7692640 0.8062340 0.8989402 0.9144762 1.0050830 1.0530287 1.0839342 1.0969541 1.2106526 1.2730705 1.3105599 1.4448422 1.5116390 1.5325423 1.5421191 1.7158909 1.7440543 1.7975318 1.8450510 1.9034037 1.9532842 1.9692948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.43750 530 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717470 -3.5683618 -3.5662735 -3.5629361 -3.5587833 -3.5580352 -3.1218350 -3.1217832 -3.1213726 -3.1213543 -3.1210530 -3.1210287 -3.1209410 -3.1209382 -3.1202437 -3.1202248 -0.5944361 -0.5812691 -0.0103169 0.0231921 0.0803171 0.0968719 0.1226564 0.1493913 0.1953861 0.2448413 0.2598978 0.2648767 0.2877981 0.2990157 0.3744956 0.3959354 0.4252044 0.4787176 0.7653293 0.8109323 0.8995065 0.9117005 1.0268167 1.0464796 1.0724557 1.0914100 1.1987685 1.2560745 1.3430266 1.4396148 1.4956073 1.5014096 1.5746801 1.6851448 1.7428531 1.7877719 1.8812379 1.9117391 1.9626837 1.9824458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.50000 531 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717475 -3.5683619 -3.5662736 -3.5629369 -3.5587835 -3.5580359 -3.1218357 -3.1217840 -3.1213773 -3.1213687 -3.1210566 -3.1210355 -3.1209555 -3.1209404 -3.1202469 -3.1202363 -0.5932101 -0.5824809 -0.0110897 0.0229869 0.0825347 0.0948870 0.1222654 0.1495863 0.1952205 0.2457113 0.2599590 0.2646555 0.2877960 0.2989714 0.3738174 0.3965429 0.4253137 0.4808933 0.7638582 0.8124388 0.9032721 0.9073576 1.0392848 1.0412607 1.0702346 1.0863213 1.1933614 1.2503450 1.3622188 1.4332315 1.4846682 1.4904457 1.6008788 1.6595326 1.7450336 1.7824455 1.9144340 1.9227417 1.9425781 1.9648561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.00000 532 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715368 -3.5689451 -3.5657047 -3.5631521 -3.5586928 -3.5581196 -3.1218425 -3.1217615 -3.1213894 -3.1213660 -3.1210457 -3.1210161 -3.1209379 -3.1209272 -3.1202406 -3.1202087 -0.6009844 -0.5697088 0.0062677 0.0207384 0.0669737 0.1236072 0.1255640 0.1411546 0.2073313 0.2234691 0.2512157 0.2605638 0.2838358 0.2988043 0.3768592 0.3941912 0.4114400 0.4281069 0.7705104 0.8268596 0.8340398 0.9249147 0.9770300 1.0406754 1.1549343 1.1765053 1.1938459 1.3588709 1.4077304 1.4181444 1.5624402 1.5714793 1.6278206 1.6372655 1.7211425 1.7943247 1.8001007 1.8656611 1.8791746 1.8999083 1.9653937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.06250 533 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715370 -3.5689449 -3.5657049 -3.5631515 -3.5586932 -3.5581210 -3.1218347 -3.1217623 -3.1213759 -3.1213660 -3.1210498 -3.1210299 -3.1209415 -3.1209289 -3.1202412 -3.1202159 -0.6006849 -0.5699614 0.0054719 0.0203314 0.0673563 0.1212202 0.1274863 0.1414120 0.2070377 0.2239941 0.2514602 0.2606735 0.2838406 0.2986929 0.3772352 0.3916962 0.4148566 0.4287785 0.7684765 0.8257627 0.8376107 0.9247745 0.9814881 1.0419340 1.1367055 1.1735178 1.2113105 1.3409731 1.4054172 1.4354708 1.5409995 1.5578684 1.6378503 1.6640879 1.7130766 1.7962670 1.8156681 1.8556258 1.8653030 1.9092935 1.9590741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.12500 534 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715385 -3.5689449 -3.5657061 -3.5631513 -3.5586921 -3.5581219 -3.1218502 -3.1217823 -3.1213764 -3.1213688 -3.1210584 -3.1210326 -3.1209413 -3.1209286 -3.1202363 -3.1202134 -0.5998021 -0.5707118 0.0031752 0.0192598 0.0685574 0.1175852 0.1296526 0.1421123 0.2062538 0.2254486 0.2521718 0.2609431 0.2838463 0.2983904 0.3783708 0.3870908 0.4213951 0.4313820 0.7655169 0.8156379 0.8537437 0.9246300 0.9896351 1.0476426 1.1091956 1.1655748 1.2337799 1.3137721 1.4011801 1.4513525 1.5241844 1.5306983 1.6333307 1.7081804 1.7237448 1.7934945 1.8232132 1.8336391 1.8738808 1.9292802 1.9459029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 613.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.18750 535 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715382 -3.5689439 -3.5657051 -3.5631514 -3.5586934 -3.5581207 -3.1218366 -3.1217795 -3.1213878 -3.1213579 -3.1210606 -3.1210459 -3.1209318 -3.1209232 -3.1202380 -3.1202280 -0.5983819 -0.5719329 -0.0002897 0.0178467 0.0706414 0.1135266 0.1310720 0.1431518 0.2052168 0.2275700 0.2532469 0.2611794 0.2838675 0.2979529 0.3802586 0.3826168 0.4261197 0.4379359 0.7652870 0.8029795 0.8745324 0.9238441 0.9932286 1.0608943 1.0860088 1.1503610 1.2482054 1.2934030 1.3909657 1.4487250 1.5020239 1.5396183 1.6064324 1.7322418 1.7477707 1.7882410 1.8266855 1.8336985 1.9072183 1.9183626 1.9620899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.25000 536 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715386 -3.5689441 -3.5657044 -3.5631513 -3.5586921 -3.5581205 -3.1218279 -3.1217888 -3.1213755 -3.1213618 -3.1210456 -3.1210325 -3.1209367 -3.1209265 -3.1202350 -3.1202105 -0.5965046 -0.5735761 -0.0043403 0.0163694 0.0735531 0.1093098 0.1314177 0.1444288 0.2041336 0.2300621 0.2545079 0.2612213 0.2838816 0.2974909 0.3787154 0.3827498 0.4284582 0.4475622 0.7677965 0.7930365 0.8933819 0.9200192 0.9953064 1.0695227 1.0772780 1.1299936 1.2577514 1.2791093 1.3669571 1.4513611 1.4933757 1.5376237 1.5860453 1.7137844 1.7582091 1.8249252 1.8433365 1.8489381 1.8840341 1.9432440 1.9975185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.31250 537 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715385 -3.5689451 -3.5657048 -3.5631516 -3.5586932 -3.5581213 -3.1218307 -3.1217928 -3.1213796 -3.1213595 -3.1210513 -3.1210471 -3.1209438 -3.1209398 -3.1202436 -3.1202220 -0.5942918 -0.5755560 -0.0082877 0.0150162 0.0770825 0.1051618 0.1308263 0.1457046 0.2031713 0.2325974 0.2556887 0.2610152 0.2838886 0.2970811 0.3755142 0.3854158 0.4299052 0.4575592 0.7684296 0.7918073 0.9015849 0.9140649 1.0064362 1.0584325 1.0814039 1.1174791 1.2635715 1.2722404 1.3391689 1.4482028 1.5062725 1.5207622 1.5593365 1.7182305 1.7649909 1.8199484 1.8525669 1.8549244 1.9132785 1.9574269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2299.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.37500 538 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715383 -3.5689456 -3.5657048 -3.5631520 -3.5586942 -3.5581214 -3.1218331 -3.1217935 -3.1213766 -3.1213695 -3.1210575 -3.1210497 -3.1209444 -3.1209373 -3.1202486 -3.1202260 -0.5919362 -0.5777144 -0.0115340 0.0139276 0.0808848 0.1012653 0.1297915 0.1467313 0.2024316 0.2348566 0.2565173 0.2607288 0.2838961 0.2967901 0.3730881 0.3877724 0.4309127 0.4661894 0.7659106 0.7989020 0.8947371 0.9123060 1.0270483 1.0506079 1.0694397 1.1179069 1.2468722 1.2925635 1.3190207 1.4387225 1.4907843 1.5170993 1.5535826 1.7225707 1.7743284 1.8196415 1.8352794 1.8602458 1.9386492 1.9846077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.43750 539 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5715383 -3.5689452 -3.5657049 -3.5631515 -3.5586936 -3.5581215 -3.1218295 -3.1217878 -3.1213770 -3.1213705 -3.1210574 -3.1210412 -3.1209395 -3.1209350 -3.1202460 -3.1202274 -0.5898215 -0.5796972 -0.0136486 0.0132203 0.0843570 0.0979318 0.1288741 0.1473725 0.2019730 0.2364672 0.2568362 0.2605962 0.2839047 0.2966288 0.3715571 0.3893738 0.4315444 0.4720657 0.7643008 0.8058018 0.8907391 0.9061791 1.0401618 1.0460942 1.0708908 1.1122918 1.2307388 1.3080433 1.3189548 1.4259874 1.4748405 1.4876908 1.5918187 1.6985995 1.7815969 1.8285002 1.8489146 1.8629368 1.9327894 1.9567332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.50000 540 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5715384 -3.5689448 -3.5657050 -3.5631520 -3.5586940 -3.5581222 -3.1218297 -3.1217864 -3.1213774 -3.1213699 -3.1210600 -3.1210407 -3.1209547 -3.1209345 -3.1202476 -3.1202396 -0.5888413 -0.5806313 -0.0143814 0.0129742 0.0860336 0.0963407 0.1285119 0.1475876 0.2018178 0.2370581 0.2568647 0.2605891 0.2839080 0.2965703 0.3710316 0.3899353 0.4317664 0.4741511 0.7639598 0.8081574 0.8939532 0.8988759 1.0398924 1.0443001 1.0871458 1.1002479 1.2241209 1.3056711 1.3329860 1.4163225 1.4688094 1.4772329 1.6165565 1.6767181 1.7834830 1.8267982 1.8631821 1.8853878 1.9148323 1.9314885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.00000 541 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712552 -3.5695007 -3.5651632 -3.5634370 -3.5585987 -3.5582120 -3.1218366 -3.1217767 -3.1213928 -3.1213686 -3.1210521 -3.1210358 -3.1209322 -3.1209278 -3.1202436 -3.1202040 -0.5939208 -0.5725770 0.0023025 0.0114972 0.0808346 0.1209386 0.1283754 0.1396909 0.2134225 0.2206671 0.2494065 0.2563407 0.2815071 0.2954869 0.3720808 0.3859661 0.4128090 0.4241461 0.7779154 0.8198388 0.8399894 0.9042994 0.9829858 1.0272585 1.1780055 1.2062733 1.2152562 1.3237818 1.4313355 1.4438501 1.5609011 1.5782989 1.6283007 1.6547431 1.7134963 1.7393441 1.7924123 1.8402973 1.9153160 1.9438192 1.9517787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 740.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.41667 0.06250 542 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712547 -3.5695010 -3.5651627 -3.5634370 -3.5585994 -3.5582112 -3.1218356 -3.1217878 -3.1213900 -3.1213685 -3.1210491 -3.1210385 -3.1209356 -3.1209289 -3.1202313 -3.1202188 -0.5936968 -0.5727295 0.0016144 0.0111348 0.0808375 0.1192947 0.1296859 0.1399794 0.2130536 0.2211142 0.2496503 0.2564354 0.2815129 0.2953510 0.3724634 0.3845416 0.4153530 0.4251503 0.7744808 0.8148252 0.8473925 0.9079861 0.9862067 1.0285317 1.1548876 1.1997697 1.2346951 1.3211105 1.4358179 1.4450449 1.5431625 1.5652827 1.6333657 1.6782807 1.7010425 1.7479884 1.8085013 1.8218911 1.9040167 1.9433800 1.9660485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.12500 543 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712543 -3.5695005 -3.5651632 -3.5634371 -3.5585991 -3.5582127 -3.1218481 -3.1217877 -3.1213921 -3.1213644 -3.1210644 -3.1210309 -3.1209399 -3.1209353 -3.1202534 -3.1202220 -0.5930380 -0.5731839 -0.0003697 0.0101320 0.0810082 0.1158646 0.1321156 0.1406714 0.2121672 0.2222536 0.2503269 0.2566629 0.2815309 0.2949772 0.3735648 0.3814496 0.4213274 0.4282720 0.7685720 0.8031598 0.8650810 0.9149747 0.9942719 1.0337956 1.1216583 1.1783549 1.2599546 1.3175376 1.4291953 1.4591139 1.5224300 1.5402841 1.6204428 1.6943282 1.7238894 1.7624760 1.7850966 1.8453214 1.8921027 1.9439235 1.9904345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 535.176 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.18750 544 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712548 -3.5695009 -3.5651641 -3.5634377 -3.5585999 -3.5582125 -3.1218324 -3.1217989 -3.1213965 -3.1213834 -3.1210683 -3.1210596 -3.1209428 -3.1209374 -3.1202433 -3.1202377 -0.5919839 -0.5739319 -0.0033717 0.0086919 0.0816587 0.1119279 0.1342815 0.1415533 0.2110924 0.2237640 0.2513518 0.2568949 0.2815624 0.2944707 0.3752245 0.3782214 0.4273226 0.4344030 0.7651983 0.7907527 0.8856828 0.9194379 1.0026857 1.0464605 1.0921011 1.1495144 1.2749412 1.3148758 1.4164060 1.4650164 1.5162331 1.5246539 1.5903059 1.6982203 1.7219101 1.7780939 1.8013725 1.8829441 1.8970649 1.9417517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 513.900 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.25000 545 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712558 -3.5695004 -3.5651638 -3.5634376 -3.5585988 -3.5582120 -3.1218317 -3.1218018 -3.1213958 -3.1213793 -3.1210574 -3.1210474 -3.1209361 -3.1209356 -3.1202399 -3.1202173 -0.5906010 -0.5749531 -0.0069099 0.0070525 0.0829731 0.1079998 0.1354605 0.1426477 0.2100600 0.2254251 0.2525542 0.2570398 0.2815960 0.2939737 0.3751564 0.3775396 0.4315618 0.4432475 0.7652893 0.7822027 0.9024252 0.9179942 1.0116581 1.0639713 1.0700327 1.1222323 1.2805479 1.3071159 1.3983798 1.4688927 1.5057787 1.5207849 1.5668259 1.6927332 1.7105420 1.7781079 1.8645615 1.8881209 1.9238386 1.9521571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 123.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.9 K= 0.20833 0.41667 0.31250 546 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712557 -3.5695003 -3.5651629 -3.5634371 -3.5585992 -3.5582126 -3.1218259 -3.1217976 -3.1213726 -3.1213672 -3.1210516 -3.1210481 -3.1209476 -3.1209300 -3.1202286 -3.1202231 -0.5889867 -0.5762058 -0.0104065 0.0054453 0.0849040 0.1043585 0.1355307 0.1438773 0.2091902 0.2270448 0.2536808 0.2570757 0.2816287 0.2935534 0.3729713 0.3796458 0.4346786 0.4523809 0.7656173 0.7823979 0.9055391 0.9133538 1.0275646 1.0559876 1.0684829 1.1139991 1.2827421 1.2914976 1.3813836 1.4601385 1.4953920 1.5222046 1.5485965 1.6974809 1.7174221 1.7733783 1.8866660 1.8985392 1.9376432 1.9881622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 338.842 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.41667 0.37500 547 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712555 -3.5695010 -3.5651633 -3.5634369 -3.5586001 -3.5582129 -3.1218267 -3.1217998 -3.1213761 -3.1213714 -3.1210578 -3.1210571 -3.1209422 -3.1209355 -3.1202442 -3.1202261 -0.5872871 -0.5775988 -0.0133216 0.0040940 0.0872094 0.1011525 0.1349719 0.1449311 0.2085380 0.2284256 0.2544751 0.2571165 0.2816446 0.2932764 0.3713466 0.3815292 0.4368501 0.4601086 0.7656247 0.7903766 0.8936309 0.9095336 1.0435916 1.0490898 1.0632559 1.1245227 1.2704386 1.2882374 1.3702251 1.4395877 1.4756565 1.5121703 1.5648414 1.7023117 1.7337161 1.7780062 1.8658186 1.8955174 1.9713094 1.9755596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 333.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.41667 0.43750 548 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5712560 -3.5695007 -3.5651635 -3.5634369 -3.5586002 -3.5582138 -3.1218260 -3.1217994 -3.1213767 -3.1213726 -3.1210603 -3.1210566 -3.1209500 -3.1209395 -3.1202467 -3.1202401 -0.5857768 -0.5789043 -0.0152405 0.0031932 0.0894370 0.0985664 0.1343614 0.1456037 0.2081393 0.2293691 0.2548058 0.2572645 0.2816566 0.2931208 0.3703583 0.3828138 0.4381178 0.4652476 0.7672403 0.7988279 0.8852486 0.8994161 1.0401050 1.0435170 1.0867764 1.1268943 1.2535280 1.2972568 1.3644321 1.4160133 1.4642514 1.4940929 1.5987924 1.6889357 1.7477246 1.8036709 1.8468246 1.8985018 1.9292873 1.9626934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 331.709 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.41667 0.50000 549 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5712556 -3.5695003 -3.5651635 -3.5634368 -3.5586003 -3.5582137 -3.1218231 -3.1217923 -3.1213760 -3.1213730 -3.1210611 -3.1210480 -3.1209536 -3.1209379 -3.1202475 -3.1202422 -0.5850799 -0.5795285 -0.0159081 0.0028775 0.0905515 0.0973707 0.1341093 0.1458313 0.2080067 0.2297076 0.2548697 0.2573569 0.2816628 0.2930687 0.3700264 0.3832660 0.4385359 0.4670452 0.7684165 0.8021735 0.8859304 0.8906470 1.0381443 1.0411714 1.1096590 1.1152160 1.2471263 1.3032932 1.3626696 1.4041822 1.4609305 1.4874575 1.6182339 1.6761631 1.7524393 1.8153570 1.8605682 1.8801522 1.9099959 1.9578334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 339.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.45833 0.00000 550 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709039 -3.5700187 -3.5646571 -3.5637868 -3.5585021 -3.5583075 -3.1218298 -3.1218094 -3.1213941 -3.1213686 -3.1210685 -3.1210390 -3.1209318 -3.1209283 -3.1202407 -3.1202115 -0.5873304 -0.5765042 0.0005146 0.0049629 0.0940679 0.1148822 0.1313417 0.1373702 0.2174714 0.2196734 0.2491361 0.2528264 0.2818679 0.2904478 0.3711516 0.3790315 0.4148653 0.4205535 0.7867258 0.8083547 0.8524316 0.8850957 0.9918096 1.0145155 1.2002063 1.2132621 1.2394035 1.2898811 1.4689166 1.4825756 1.5421381 1.5872637 1.6041547 1.6756986 1.6837345 1.7173922 1.7761450 1.8079487 1.9444348 1.9638334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.45833 0.06250 551 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709031 -3.5700179 -3.5646572 -3.5637867 -3.5585024 -3.5583071 -3.1218295 -3.1217969 -3.1213848 -3.1213641 -3.1210457 -3.1210434 -3.1209359 -3.1209288 -3.1202302 -3.1202218 -0.5871909 -0.5765554 -0.0000714 0.0045574 0.0937306 0.1137947 0.1322147 0.1378065 0.2171347 0.2199618 0.2493428 0.2529374 0.2818675 0.2903479 0.3713218 0.3782870 0.4169182 0.4219090 0.7821962 0.8029149 0.8602074 0.8911763 0.9942041 1.0159824 1.1735969 1.2016426 1.2587098 1.3008492 1.4682529 1.4821560 1.5292486 1.5880496 1.5932588 1.6679119 1.6998936 1.7317161 1.7798695 1.7932080 1.9474202 1.9631140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 333.890 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.45833 0.12500 552 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709025 -3.5700183 -3.5646575 -3.5637874 -3.5585026 -3.5583076 -3.1218223 -3.1217949 -3.1213953 -3.1213798 -3.1210681 -3.1210444 -3.1209394 -3.1209367 -3.1202478 -3.1202265 -0.5867832 -0.5767122 -0.0017578 0.0034057 0.0929650 0.1111581 0.1342499 0.1388413 0.2164076 0.2205494 0.2499101 0.2532360 0.2818732 0.2900769 0.3718368 0.3765691 0.4222167 0.4257675 0.7737684 0.7914052 0.8777369 0.9036124 1.0012669 1.0213277 1.1368899 1.1697494 1.2855132 1.3172805 1.4587472 1.4894048 1.5094271 1.5662583 1.5906238 1.6452026 1.7287587 1.7512704 1.7638811 1.8144391 1.9474134 1.9719958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 338.842 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20833 0.45833 0.18750 553 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709024 -3.5700181 -3.5646576 -3.5637872 -3.5585019 -3.5583072 -3.1218200 -3.1218044 -3.1213824 -3.1213738 -3.1210457 -3.1210331 -3.1209380 -3.1209321 -3.1202354 -3.1202271 -0.5861381 -0.5769805 -0.0043034 0.0016910 0.0922659 0.1079725 0.1364687 0.1400257 0.2156088 0.2212212 0.2507785 0.2536330 0.2818800 0.2897298 0.3726750 0.3747363 0.4286668 0.4319880 0.7674157 0.7803435 0.8965408 0.9138414 1.0121171 1.0333031 1.1027213 1.1347837 1.3011289 1.3252736 1.4473249 1.4875880 1.5117381 1.5427760 1.5727603 1.6353411 1.7078895 1.7373471 1.8201849 1.8687295 1.9457625 1.9817114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.45833 0.25000 554 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709024 -3.5700182 -3.5646574 -3.5637877 -3.5585030 -3.5583065 -3.1218201 -3.1218054 -3.1213859 -3.1213753 -3.1210512 -3.1210416 -3.1209417 -3.1209338 -3.1202471 -3.1202184 -0.5853058 -0.5773681 -0.0073199 -0.0003269 0.0919977 0.1048777 0.1381029 0.1411922 0.2148662 0.2219081 0.2517766 0.2540296 0.2818879 0.2893829 0.3729639 0.3740458 0.4344445 0.4399633 0.7650913 0.7736277 0.9095389 0.9165895 1.0271336 1.0515651 1.0751083 1.1047672 1.3031914 1.3198277 1.4375703 1.4869874 1.5094416 1.5240918 1.5559427 1.6377104 1.6870861 1.7294254 1.8881872 1.9322298 1.9460199 1.9757657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.31250 555 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709032 -3.5700179 -3.5646583 -3.5637872 -3.5585017 -3.5583073 -3.1218273 -3.1218055 -3.1213878 -3.1213737 -3.1210647 -3.1210401 -3.1209380 -3.1209306 -3.1202255 -3.1202201 -0.5843549 -0.5778736 -0.0103286 -0.0023489 0.0922720 0.1021778 0.1387991 0.1423569 0.2142566 0.2225586 0.2527391 0.2543897 0.2818956 0.2891105 0.3719457 0.3752262 0.4392205 0.4478522 0.7655826 0.7743878 0.9088296 0.9130841 1.0477217 1.0561542 1.0604108 1.0973235 1.2965155 1.3043381 1.4260486 1.4686360 1.4937684 1.5278029 1.5520550 1.6420509 1.6912910 1.7263431 1.9260706 1.9558989 1.9650823 1.9972976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 1123.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.45833 0.37500 556 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709039 -3.5700182 -3.5646581 -3.5637872 -3.5585032 -3.5583080 -3.1218279 -3.1218069 -3.1213881 -3.1213770 -3.1210699 -3.1210533 -3.1209372 -3.1209354 -3.1202457 -3.1202317 -0.5833794 -0.5784709 -0.0128634 -0.0040679 0.0929799 0.0999827 0.1388560 0.1433091 0.2138122 0.2231079 0.2534554 0.2547142 0.2818976 0.2889192 0.3712467 0.3763752 0.4427252 0.4542721 0.7684883 0.7817257 0.8957630 0.9052214 1.0451810 1.0471240 1.0781608 1.1160273 1.2819789 1.2910712 1.4103950 1.4362166 1.4858038 1.5315584 1.5620106 1.6412686 1.7132095 1.7385006 1.8896945 1.9447283 1.9636400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 592.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.43750 557 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5709042 -3.5700180 -3.5646580 -3.5637870 -3.5585036 -3.5583089 -3.1218260 -3.1218027 -3.1213857 -3.1213728 -3.1210611 -3.1210505 -3.1209502 -3.1209419 -3.1202486 -3.1202447 -0.5825356 -0.5790617 -0.0145447 -0.0052194 0.0938623 0.0983506 0.1386995 0.1438931 0.2135432 0.2234778 0.2538314 0.2550062 0.2819023 0.2888169 0.3708688 0.3771935 0.4448140 0.4583997 0.7733579 0.7904391 0.8839520 0.8923808 1.0392848 1.0408001 1.1059118 1.1301919 1.2659990 1.2846242 1.3963936 1.4087833 1.4867575 1.5219887 1.5846801 1.6326586 1.7362249 1.7693212 1.8538023 1.8957216 1.9675752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.50000 558 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5709047 -3.5700187 -3.5646581 -3.5637884 -3.5585038 -3.5583091 -3.1218282 -3.1218180 -3.1213921 -3.1213836 -3.1210794 -3.1210588 -3.1209503 -3.1209454 -3.1202507 -3.1202476 -0.5821543 -0.5793549 -0.0151326 -0.0056249 0.0943585 0.0976321 0.1386118 0.1440848 0.2134452 0.2236070 0.2539345 0.2551254 0.2818979 0.2887873 0.3707490 0.3774902 0.4454987 0.4598161 0.7760456 0.7944156 0.8810538 0.8840535 1.0375075 1.0389075 1.1258067 1.1271862 1.2597466 1.2824202 1.3912234 1.3974483 1.4890491 1.5166721 1.5980135 1.6243362 1.7501249 1.7879255 1.8460223 1.8602989 1.9700179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.00000 559 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704883 -3.5704883 -3.5641964 -3.5641964 -3.5584034 -3.5584034 -3.1218229 -3.1218229 -3.1213942 -3.1213942 -3.1210495 -3.1210495 -3.1209281 -3.1209281 -3.1202105 -3.1202105 -0.5814604 -0.5814604 0.0013197 0.0013197 0.1057236 0.1057236 0.1344254 0.1344254 0.2191950 0.2191950 0.2503434 0.2503434 0.2852305 0.2852305 0.3738041 0.3738041 0.4174591 0.4174591 0.7969988 0.7969988 0.8676672 0.8676672 1.0025631 1.0025631 1.2130592 1.2130592 1.2609031 1.2609031 1.5141127 1.5141127 1.5275523 1.5275523 1.6407667 1.6407667 1.7005760 1.7005760 1.7832151 1.7832151 1.9587652 1.9587652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.06250 560 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704889 -3.5704889 -3.5641958 -3.5641958 -3.5584046 -3.5584046 -3.1218181 -3.1218181 -3.1213785 -3.1213785 -3.1210571 -3.1210571 -3.1209311 -3.1209311 -3.1202252 -3.1202252 -0.5814138 -0.5814138 0.0008302 0.0008302 0.1050325 0.1050325 0.1350466 0.1350466 0.2191422 0.2191422 0.2504900 0.2504900 0.2851944 0.2851944 0.3735835 0.3735835 0.4191385 0.4191385 0.7917696 0.7917696 0.8750184 0.8750184 1.0043990 1.0043990 1.1905059 1.1905059 1.2801136 1.2801136 1.5044022 1.5044022 1.5315618 1.5315618 1.6275261 1.6275261 1.7218725 1.7218725 1.7731135 1.7731135 1.9678007 1.9678007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.12500 561 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704884 -3.5704884 -3.5641963 -3.5641963 -3.5584049 -3.5584049 -3.1218136 -3.1218136 -3.1213714 -3.1213714 -3.1210432 -3.1210432 -3.1209431 -3.1209431 -3.1202423 -3.1202423 -0.5812802 -0.5812802 -0.0005682 -0.0005682 0.1033287 0.1033287 0.1365639 0.1365639 0.2189985 0.2189985 0.2509222 0.2509222 0.2850910 0.2850910 0.3730943 0.3730943 0.4237421 0.4237421 0.7814249 0.7814249 0.8908927 0.8908927 1.0104193 1.0104193 1.1537639 1.1537639 1.3054592 1.3054592 1.4879784 1.4879784 1.5368934 1.5368934 1.6045860 1.6045860 1.7330135 1.7330135 1.7853281 1.7853281 1.9818391 1.9818391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 684.818 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.18750 562 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704882 -3.5704882 -3.5641958 -3.5641958 -3.5584039 -3.5584039 -3.1218119 -3.1218119 -3.1213719 -3.1213719 -3.1210359 -3.1210359 -3.1209325 -3.1209325 -3.1202303 -3.1202303 -0.5810796 -0.5810796 -0.0026739 -0.0026739 0.1013107 0.1013107 0.1383219 0.1383219 0.2188135 0.2188135 0.2515558 0.2515558 0.2849674 0.2849674 0.3726804 0.3726804 0.4301760 0.4301760 0.7724521 0.7724521 0.9061649 0.9061649 1.0220381 1.0220381 1.1175978 1.1175978 1.3191608 1.3191608 1.4768887 1.4768887 1.5375944 1.5375944 1.5837399 1.5837399 1.7112713 1.7112713 1.8436022 1.8436022 1.9895825 1.9895825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.25000 563 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704878 -3.5704878 -3.5641963 -3.5641963 -3.5584039 -3.5584039 -3.1218105 -3.1218105 -3.1213743 -3.1213743 -3.1210423 -3.1210423 -3.1209387 -3.1209387 -3.1202181 -3.1202181 -0.5808426 -0.5808426 -0.0051721 -0.0051721 0.0995134 0.0995134 0.1398197 0.1398197 0.2186481 0.2186481 0.2522702 0.2522702 0.2848405 0.2848405 0.3725259 0.3725259 0.4371679 0.4371679 0.7678374 0.7678374 0.9141543 0.9141543 1.0400783 1.0400783 1.0871832 1.0871832 1.3173390 1.3173390 1.4717860 1.4717860 1.5238584 1.5238584 1.5797668 1.5797668 1.6961033 1.6961033 1.9117627 1.9117627 1.9886525 1.9886525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.31250 564 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704881 -3.5704881 -3.5641968 -3.5641968 -3.5584041 -3.5584041 -3.1218149 -3.1218149 -3.1213869 -3.1213869 -3.1210518 -3.1210518 -3.1209337 -3.1209337 -3.1202247 -3.1202247 -0.5806052 -0.5806052 -0.0076787 -0.0076787 0.0981753 0.0981753 0.1408682 0.1408682 0.2185241 0.2185241 0.2529556 0.2529556 0.2847420 0.2847420 0.3726403 0.3726403 0.4435618 0.4435618 0.7685876 0.7685876 0.9115506 0.9115506 1.0538764 1.0538764 1.0757411 1.0757411 1.3050300 1.3050300 1.4549760 1.4549760 1.5171212 1.5171212 1.5836664 1.5836664 1.6963291 1.6963291 1.9596183 1.9596183 1.9889127 1.9889127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 700.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.37500 565 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704890 -3.5704890 -3.5641976 -3.5641976 -3.5584061 -3.5584061 -3.1218234 -3.1218234 -3.1213895 -3.1213895 -3.1210712 -3.1210712 -3.1209465 -3.1209465 -3.1202468 -3.1202468 -0.5804042 -0.5804042 -0.0098068 -0.0098068 0.0973221 0.0973221 0.1414794 0.1414794 0.2184522 0.2184522 0.2535079 0.2535079 0.2846665 0.2846665 0.3728956 0.3728956 0.4485129 0.4485129 0.7740982 0.7740982 0.9001270 0.9001270 1.0452544 1.0452544 1.0986259 1.0986259 1.2891867 1.2891867 1.4267364 1.4267364 1.5256726 1.5256726 1.5812031 1.5812031 1.7153998 1.7153998 1.9173080 1.9173080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 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) 54 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) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.43750 566 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704894 -3.5704894 -3.5641972 -3.5641972 -3.5584061 -3.5584061 -3.1218232 -3.1218232 -3.1213885 -3.1213885 -3.1210680 -3.1210680 -3.1209479 -3.1209479 -3.1202490 -3.1202490 -0.5802693 -0.5802693 -0.0112267 -0.0112267 0.0968709 0.0968709 0.1417739 0.1417739 0.2184196 0.2184196 0.2538736 0.2538736 0.2846318 0.2846318 0.3731409 0.3731409 0.4515797 0.4515797 0.7815267 0.7815267 0.8866922 0.8866922 1.0394487 1.0394487 1.1219141 1.1219141 1.2749790 1.2749790 1.4039061 1.4039061 1.5377370 1.5377370 1.5726949 1.5726949 1.7464316 1.7464316 1.8714245 1.8714245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 700.092 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.50000 567 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704902 -3.5704902 -3.5641970 -3.5641970 -3.5584063 -3.5584063 -3.1218221 -3.1218221 -3.1213905 -3.1213905 -3.1210634 -3.1210634 -3.1209491 -3.1209491 -3.1202501 -3.1202501 -0.5802219 -0.5802219 -0.0117250 -0.0117250 0.0967318 0.0967318 0.1418575 0.1418575 0.2184130 0.2184130 0.2539979 0.2539979 0.2846191 0.2846191 0.3732336 0.3732336 0.4526076 0.4526076 0.7852783 0.7852783 0.8804931 0.8804931 1.0377810 1.0377810 1.1318479 1.1318479 1.2687218 1.2687218 1.3953381 1.3953381 1.5450199 1.5450199 1.5663624 1.5663624 1.7672430 1.7672430 1.8459210 1.8459210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.475 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.00000 568 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5720422 -3.5677742 -3.5668448 -3.5626344 -3.5588807 -3.5579424 -3.1218258 -3.1217390 -3.1213568 -3.1213290 -3.1210701 -3.1210006 -3.1209355 -3.1209288 -3.1202483 -3.1202175 -0.6162756 -0.5660246 0.0173994 0.0399446 0.0475323 0.1198327 0.1209849 0.1443729 0.1912518 0.2360184 0.2559648 0.2693953 0.2940027 0.3006854 0.3928108 0.4126511 0.4246277 0.4249273 0.7527435 0.8137282 0.8421108 0.9715980 1.0078265 1.0353774 1.1008451 1.1179588 1.1235406 1.3490586 1.4772396 1.4958253 1.5302743 1.5484944 1.5960181 1.6086022 1.6224860 1.7136254 1.7312008 1.9743997 1.9980497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.06250 569 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720420 -3.5677742 -3.5668437 -3.5626349 -3.5588812 -3.5579394 -3.1218261 -3.1217410 -3.1213588 -3.1213284 -3.1210508 -3.1210194 -3.1209312 -3.1209245 -3.1202260 -3.1201880 -0.6158443 -0.5664848 0.0164580 0.0397163 0.0481982 0.1197273 0.1203443 0.1448731 0.1910951 0.2367472 0.2561292 0.2697794 0.2940003 0.3006822 0.3924774 0.4092318 0.4234786 0.4300172 0.7549620 0.8176324 0.8400662 0.9653783 1.0092445 1.0355770 1.1012238 1.1048080 1.1416366 1.3445538 1.4481333 1.4703939 1.5524052 1.5630559 1.5880446 1.6220392 1.6412567 1.7254565 1.7291906 1.9434524 1.9439057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.12500 570 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720415 -3.5677740 -3.5668435 -3.5626367 -3.5588811 -3.5579389 -3.1218238 -3.1217453 -3.1213661 -3.1213512 -3.1210334 -3.1210116 -3.1209213 -3.1209135 -3.1202269 -3.1202173 -0.6145687 -0.5678421 0.0137932 0.0391837 0.0501663 0.1184238 0.1193511 0.1462038 0.1906285 0.2388905 0.2565581 0.2707639 0.2939929 0.3006810 0.3913515 0.4047123 0.4204220 0.4394828 0.7612807 0.8289252 0.8341037 0.9545369 1.0035252 1.0361489 1.1013174 1.1023409 1.1610918 1.3296699 1.4016123 1.4422986 1.5492127 1.5658767 1.6247517 1.6386624 1.6806972 1.7324247 1.7540767 1.8885858 1.8930113 1.9888916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.18750 571 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720421 -3.5677737 -3.5668441 -3.5626369 -3.5588807 -3.5579402 -3.1218260 -3.1217476 -3.1213646 -3.1213524 -3.1210404 -3.1210123 -3.1209243 -3.1209157 -3.1202327 -3.1202169 -0.6125059 -0.5700301 0.0099114 0.0386094 0.0533564 0.1152915 0.1186336 0.1479411 0.1899096 0.2422593 0.2572324 0.2719220 0.2939802 0.3006968 0.3892324 0.4021181 0.4164833 0.4500848 0.7704905 0.8252704 0.8464355 0.9451271 0.9886843 1.0370251 1.1041983 1.1049531 1.1772192 1.3052426 1.3536080 1.4359097 1.5388859 1.5587425 1.6488218 1.6725394 1.6937731 1.7723635 1.7901938 1.8371518 1.8564823 1.9488310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1701.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 551.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.715 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.25000 572 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720410 -3.5677727 -3.5668442 -3.5626368 -3.5588798 -3.5579386 -3.1218266 -3.1217473 -3.1213563 -3.1213477 -3.1210186 -3.1210094 -3.1209199 -3.1209101 -3.1202263 -3.1201921 -0.6097559 -0.5729283 0.0055456 0.0381481 0.0576302 0.1110831 0.1176406 0.1496381 0.1890439 0.2465309 0.2580839 0.2726750 0.2939666 0.3007217 0.3860116 0.4018671 0.4128639 0.4608139 0.7795271 0.8167419 0.8683907 0.9357393 0.9756168 1.0380768 1.1044186 1.1068933 1.1833204 1.2877773 1.3067141 1.4508429 1.5332633 1.5485825 1.6454421 1.6846328 1.6958056 1.8000505 1.8223722 1.8362020 1.8544559 1.9235994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.31250 573 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720410 -3.5677761 -3.5668445 -3.5626381 -3.5588828 -3.5579387 -3.1218338 -3.1217635 -3.1213783 -3.1213618 -3.1210332 -3.1210330 -3.1209549 -3.1209416 -3.1202469 -3.1202056 -0.6064816 -0.5763535 0.0014151 0.0378176 0.0627628 0.1060043 0.1165424 0.1509998 0.1881532 0.2512707 0.2589606 0.2724929 0.2939392 0.3007279 0.3820512 0.4035359 0.4102324 0.4708226 0.7820102 0.8146083 0.8924089 0.9242453 0.9722248 1.0391129 1.0976703 1.1107484 1.1661293 1.2624825 1.2992222 1.4797090 1.5288941 1.5407542 1.6249552 1.6586602 1.6933242 1.7651732 1.8535386 1.8928651 1.9073616 1.9312592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.37500 574 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720409 -3.5677762 -3.5668449 -3.5626380 -3.5588820 -3.5579403 -3.1218340 -3.1217650 -3.1213787 -3.1213648 -3.1210539 -3.1210278 -3.1209488 -3.1209378 -3.1202421 -3.1202225 -0.6029592 -0.5800045 -0.0019045 0.0376023 0.0683872 0.1004172 0.1155614 0.1519403 0.1874217 0.2561433 0.2597374 0.2711406 0.2939219 0.3007627 0.3782327 0.4061488 0.4086357 0.4791812 0.7770510 0.8187662 0.9148561 0.9152317 0.9768467 1.0399310 1.0889791 1.1164266 1.1358718 1.2229007 1.3320177 1.5123236 1.5230569 1.5361589 1.5957614 1.6380307 1.6782352 1.7216254 1.8992081 1.9402838 1.9634399 1.9801785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.514 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.43750 575 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720408 -3.5677764 -3.5668449 -3.5626380 -3.5588821 -3.5579404 -3.1218335 -3.1217658 -3.1213775 -3.1213637 -3.1210550 -3.1210242 -3.1209516 -3.1209393 -3.1202438 -3.1202243 -0.5997748 -0.5832755 -0.0040360 0.0374799 0.0737075 0.0951203 0.1148870 0.1524723 0.1869429 0.2602805 0.2607867 0.2686496 0.2939102 0.3007885 0.3755217 0.4078151 0.4084256 0.4848290 0.7716984 0.8219862 0.9107402 0.9323841 0.9844043 1.0403846 1.0833598 1.1081605 1.1242750 1.1915656 1.3703585 1.4925814 1.5341862 1.5578544 1.5781780 1.6262616 1.6651766 1.6764726 1.9491724 1.9865055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 383.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.25000 0.50000 576 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5720391 -3.5677763 -3.5668434 -3.5626369 -3.5588814 -3.5579387 -3.1218235 -3.1217552 -3.1213584 -3.1213568 -3.1210392 -3.1210081 -3.1209362 -3.1209148 -3.1202427 -3.1202071 -0.5982993 -0.5847812 -0.0047653 0.0374418 0.0763815 0.0924622 0.1146502 0.1526478 0.1867838 0.2604864 0.2643118 0.2658496 0.2939115 0.3008183 0.3745556 0.4075697 0.4093242 0.4868463 0.7696099 0.8228189 0.9100034 0.9389065 0.9883888 1.0405093 1.0833623 1.0947505 1.1296967 1.1775989 1.3928371 1.4731365 1.5337246 1.5720585 1.5853107 1.6218149 1.6494267 1.6602685 1.9808840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.00000 577 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720697 -3.5683919 -3.5662428 -3.5626225 -3.5588136 -3.5580025 -3.1218231 -3.1217387 -3.1213584 -3.1213546 -3.1210657 -3.1210120 -3.1209325 -3.1209314 -3.1202281 -3.1202080 -0.6097776 -0.5659307 0.0110263 0.0353256 0.0505706 0.1243081 0.1252791 0.1440236 0.1971079 0.2287576 0.2495194 0.2644563 0.2905644 0.3007941 0.3910892 0.4051915 0.4107259 0.4224774 0.7527774 0.8092120 0.8350488 0.9478860 1.0164625 1.0798484 1.1033437 1.1292830 1.1465885 1.3546926 1.4679491 1.4765403 1.5489948 1.5518074 1.6022907 1.6258567 1.6746052 1.7280066 1.7707228 1.9300661 1.9524324 1.9760625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 629.175 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.29167 0.06250 578 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720694 -3.5683916 -3.5662426 -3.5626225 -3.5588136 -3.5580031 -3.1218122 -3.1217417 -3.1213613 -3.1213545 -3.1210512 -3.1210164 -3.1209310 -3.1209171 -3.1202302 -3.1201908 -0.6093902 -0.5663205 0.0103266 0.0357701 0.0502574 0.1232334 0.1255270 0.1444198 0.1968620 0.2295349 0.2497139 0.2647651 0.2905668 0.3007891 0.3906175 0.4014921 0.4130362 0.4248323 0.7549809 0.8134630 0.8315723 0.9467222 1.0187985 1.0778008 1.0984199 1.1215196 1.1615983 1.3497353 1.4326221 1.4776036 1.5439007 1.5734186 1.6057065 1.6422042 1.6784084 1.7288591 1.7797556 1.9015461 1.9408019 1.9666964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.12500 579 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720696 -3.5683921 -3.5662432 -3.5626232 -3.5588140 -3.5580038 -3.1218225 -3.1217555 -3.1213706 -3.1213565 -3.1210523 -3.1210433 -3.1209294 -3.1209257 -3.1202278 -3.1202214 -0.6082459 -0.5674742 0.0082951 0.0369169 0.0497495 0.1207042 0.1254731 0.1455069 0.1961703 0.2317771 0.2502922 0.2655354 0.2905554 0.3007695 0.3889127 0.3970032 0.4137127 0.4319977 0.7614434 0.8223233 0.8258249 0.9439604 1.0188580 1.0711310 1.0937652 1.1197656 1.1797267 1.3294291 1.3986174 1.4471773 1.5512275 1.5848486 1.6346142 1.6516822 1.7026695 1.7375556 1.8061756 1.8512355 1.9022236 1.9725053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1935.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 516.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.18750 580 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720694 -3.5683913 -3.5662426 -3.5626223 -3.5588133 -3.5580030 -3.1218128 -3.1217535 -3.1213660 -3.1213370 -3.1210409 -3.1210179 -3.1209217 -3.1209199 -3.1202217 -3.1202063 -0.6063970 -0.5693373 0.0051901 0.0381879 0.0501362 0.1169423 0.1248568 0.1469832 0.1951734 0.2352076 0.2512118 0.2663971 0.2905616 0.3007605 0.3851778 0.3949134 0.4130263 0.4417560 0.7711622 0.8112348 0.8444081 0.9391288 1.0082302 1.0691664 1.0946078 1.1224843 1.1926195 1.2947403 1.3615523 1.4422848 1.5371189 1.6067996 1.6292630 1.6787622 1.7095072 1.7841230 1.8088934 1.8442591 1.8716525 1.9538602 1.9850352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 503.591 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.25000 581 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720691 -3.5683917 -3.5662428 -3.5626222 -3.5588134 -3.5580024 -3.1218151 -3.1217512 -3.1213704 -3.1213527 -3.1210435 -3.1210351 -3.1209288 -3.1209197 -3.1202207 -3.1202012 -0.6039376 -0.5718157 0.0014937 0.0388881 0.0523956 0.1121079 0.1237600 0.1484624 0.1940447 0.2393963 0.2523641 0.2668491 0.2905576 0.3007400 0.3799650 0.3952191 0.4122580 0.4523978 0.7792403 0.8046128 0.8675551 0.9291603 0.9974778 1.0703699 1.0941536 1.1255658 1.1971348 1.2664622 1.3190292 1.4625634 1.5272468 1.5968473 1.6280389 1.6704172 1.7219464 1.7912050 1.8410665 1.8647002 1.8909854 1.9198964 1.9914527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.31250 582 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720687 -3.5683926 -3.5662430 -3.5626226 -3.5588143 -3.5580023 -3.1218176 -3.1217528 -3.1213678 -3.1213535 -3.1210407 -3.1210395 -3.1209455 -3.1209302 -3.1202392 -3.1201982 -0.6010150 -0.5747587 -0.0021739 0.0390059 0.0564400 0.1065115 0.1224467 0.1496633 0.1929818 0.2438522 0.2536641 0.2664913 0.2905519 0.3007101 0.3746454 0.3968448 0.4118228 0.4628218 0.7764953 0.8115673 0.8924147 0.9146175 0.9957601 1.0705259 1.0896726 1.1235531 1.1812036 1.2677725 1.2821290 1.4928187 1.5224268 1.5768435 1.6066894 1.6548261 1.7221789 1.7811525 1.8610814 1.9162516 1.9190713 1.9429250 1.9991202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.37500 583 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720686 -3.5683930 -3.5662429 -3.5626230 -3.5588145 -3.5580038 -3.1218177 -3.1217550 -3.1213655 -3.1213484 -3.1210569 -3.1210358 -3.1209402 -3.1209382 -3.1202364 -3.1202176 -0.5978765 -0.5779156 -0.0052290 0.0389130 0.0613907 0.1006719 0.1212304 0.1504916 0.1921328 0.2479936 0.2551478 0.2651348 0.2905458 0.3006903 0.3701573 0.3988224 0.4117621 0.4718027 0.7700764 0.8221176 0.9021526 0.9159478 1.0019369 1.0686755 1.0824669 1.1129642 1.1595983 1.2432127 1.3027197 1.4982738 1.5432453 1.5513800 1.5848034 1.6479570 1.7097609 1.7478440 1.8936931 1.9471810 1.9709423 1.9918117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.43750 584 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720691 -3.5683935 -3.5662428 -3.5626229 -3.5588150 -3.5580034 -3.1218198 -3.1217621 -3.1213646 -3.1213408 -3.1210555 -3.1210320 -3.1209430 -3.1209363 -3.1202381 -3.1202135 -0.5950383 -0.5807665 -0.0072334 0.0388161 0.0659712 0.0956206 0.1203831 0.1509539 0.1915917 0.2509379 0.2571775 0.2628557 0.2905418 0.3006827 0.3671897 0.4003080 0.4119316 0.4779900 0.7657464 0.8270895 0.8987548 0.9318131 1.0124615 1.0643762 1.0756985 1.0977514 1.1473121 1.2215177 1.3380424 1.4701785 1.5394026 1.5708243 1.5843650 1.6460660 1.6969312 1.7055155 1.9371334 1.9758916 1.9992083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 708.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.29167 0.50000 585 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720679 -3.5683935 -3.5662427 -3.5626223 -3.5588151 -3.5580027 -3.1218159 -3.1217581 -3.1213441 -3.1213419 -3.1210531 -3.1210171 -3.1209415 -3.1209216 -3.1202354 -3.1202021 -0.5937191 -0.5820900 -0.0079275 0.0387812 0.0680421 0.0934038 0.1200813 0.1511041 0.1914127 0.2519316 0.2598627 0.2601031 0.2905430 0.3006865 0.3661511 0.4008441 0.4120523 0.4802140 0.7643191 0.8277270 0.8992938 0.9373589 1.0190871 1.0607748 1.0728816 1.0906827 1.1434386 1.2140305 1.3584581 1.4498462 1.5382100 1.5654578 1.6117770 1.6430204 1.6802137 1.6920500 1.9631026 1.9905966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.00000 586 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720144 -3.5689923 -3.5656591 -3.5626886 -3.5587399 -3.5580717 -3.1218150 -3.1217531 -3.1213567 -3.1213560 -3.1210467 -3.1210347 -3.1209298 -3.1209148 -3.1202183 -3.1201941 -0.6029639 -0.5664800 0.0045831 0.0234617 0.0630536 0.1272799 0.1288743 0.1441161 0.2035451 0.2226924 0.2445815 0.2591459 0.2871746 0.3010743 0.3831191 0.3985266 0.4034031 0.4198416 0.7526741 0.8088299 0.8233497 0.9245904 1.0215135 1.0943288 1.1326411 1.1480000 1.1800594 1.3663630 1.4322353 1.4632781 1.5594502 1.5730388 1.5986050 1.6546486 1.7324402 1.7373033 1.8283290 1.8866247 1.8889010 1.9251177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.06250 587 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720145 -3.5689919 -3.5656607 -3.5626879 -3.5587400 -3.5580740 -3.1218083 -3.1217512 -3.1213560 -3.1213537 -3.1210615 -3.1210315 -3.1209384 -3.1209251 -3.1202280 -3.1202013 -0.6026291 -0.5667927 0.0040462 0.0238297 0.0625493 0.1255359 0.1298517 0.1443283 0.2031599 0.2234902 0.2448536 0.2593816 0.2871754 0.3010409 0.3831118 0.3935805 0.4078400 0.4213036 0.7540557 0.8137952 0.8189786 0.9271221 1.0240715 1.0887255 1.1307624 1.1381648 1.1939433 1.3575590 1.4099924 1.4802947 1.5324535 1.5812132 1.6161044 1.6730560 1.7227670 1.7425091 1.8362789 1.8644943 1.8910267 1.9226157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.12500 588 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720145 -3.5689916 -3.5656606 -3.5626879 -3.5587396 -3.5580745 -3.1218083 -3.1217495 -3.1213606 -3.1213490 -3.1210514 -3.1210429 -3.1209333 -3.1209260 -3.1202255 -3.1202129 -0.6016412 -0.5677167 0.0024789 0.0248556 0.0614258 0.1222050 0.1307340 0.1449762 0.2021553 0.2256844 0.2456487 0.2599869 0.2871779 0.3009372 0.3830197 0.3871792 0.4120251 0.4265140 0.7586945 0.8082077 0.8279301 0.9318691 1.0285049 1.0747991 1.1209496 1.1364010 1.2115633 1.3260991 1.3963264 1.4595252 1.5463772 1.5681657 1.6494256 1.6839959 1.7409435 1.7450235 1.8150536 1.8668082 1.8909006 1.9187304 1.9839746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.18750 589 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720146 -3.5689922 -3.5656604 -3.5626883 -3.5587396 -3.5580738 -3.1218174 -3.1217548 -3.1213716 -3.1213511 -3.1210617 -3.1210474 -3.1209346 -3.1209250 -3.1202207 -3.1202085 -0.6000489 -0.5692150 0.0000464 0.0263214 0.0605475 0.1177678 0.1307861 0.1460160 0.2008376 0.2288238 0.2468979 0.2606435 0.2871766 0.3007838 0.3795564 0.3847646 0.4140902 0.4351592 0.7665620 0.7968099 0.8484773 0.9332694 1.0233911 1.0697928 1.1142017 1.1357682 1.2225649 1.2865921 1.3751878 1.4512348 1.5363998 1.5910099 1.6381612 1.6948881 1.7404813 1.7862715 1.8007608 1.8757653 1.9029132 1.9242407 1.9521724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.25000 590 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720146 -3.5689920 -3.5656596 -3.5626886 -3.5587400 -3.5580731 -3.1218156 -3.1217574 -3.1213550 -3.1213517 -3.1210553 -3.1210375 -3.1209368 -3.1209289 -3.1202219 -3.1202011 -0.5979357 -0.5712174 -0.0029221 0.0279075 0.0607183 0.1124778 0.1299736 0.1472237 0.1994872 0.2324340 0.2484770 0.2609856 0.2871795 0.3006006 0.3735696 0.3859059 0.4151995 0.4453659 0.7719276 0.7935906 0.8728789 0.9260467 1.0126689 1.0761213 1.1096668 1.1298894 1.2295491 1.2536234 1.3385723 1.4709755 1.5264107 1.5950955 1.6094852 1.6947280 1.7445852 1.7937568 1.8571993 1.8709778 1.9064662 1.9364149 1.9525832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.31250 591 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720148 -3.5689926 -3.5656602 -3.5626882 -3.5587399 -3.5580737 -3.1218132 -3.1217616 -3.1213583 -3.1213528 -3.1210622 -3.1210491 -3.1209440 -3.1209319 -3.1202330 -3.1202064 -0.5954328 -0.5736105 -0.0059556 0.0292979 0.0623036 0.1067016 0.1286440 0.1483001 0.1982936 0.2360408 0.2502524 0.2607142 0.2871795 0.3004353 0.3681409 0.3876705 0.4159319 0.4556107 0.7681964 0.8055874 0.8975957 0.9101684 1.0105565 1.0794422 1.1059977 1.1156944 1.2191856 1.2525916 1.3037991 1.4896141 1.5321207 1.5659415 1.5838940 1.6939074 1.7594777 1.7927262 1.8638273 1.8867387 1.9253913 1.9537405 1.9994516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 745.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.37500 592 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720152 -3.5689929 -3.5656601 -3.5626881 -3.5587405 -3.5580748 -3.1218139 -3.1217636 -3.1213513 -3.1213398 -3.1210610 -3.1210494 -3.1209469 -3.1209392 -3.1202334 -3.1202166 -0.5927532 -0.5761981 -0.0085501 0.0303043 0.0650634 0.1009907 0.1272724 0.1490858 0.1973805 0.2391776 0.2521428 0.2597269 0.2871790 0.3003047 0.3638419 0.3894610 0.4164798 0.4644518 0.7645960 0.8204651 0.8940763 0.9175916 1.0178680 1.0764880 1.0962403 1.1020004 1.1985844 1.2750508 1.2810308 1.4795524 1.5331385 1.5638742 1.5666920 1.6947634 1.7592110 1.7718438 1.8727223 1.8996047 1.9541768 1.9953040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 526.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.516 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.43750 593 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720140 -3.5689929 -3.5656602 -3.5626881 -3.5587408 -3.5580742 -3.1218103 -3.1217607 -3.1213461 -3.1213417 -3.1210610 -3.1210300 -3.1209392 -3.1209360 -3.1202351 -3.1202116 -0.5903331 -0.5785567 -0.0102838 0.0308876 0.0680370 0.0963113 0.1262715 0.1495438 0.1968157 0.2413593 0.2541272 0.2581337 0.2871792 0.3002352 0.3610756 0.3907740 0.4168568 0.4704954 0.7636676 0.8284191 0.8882946 0.9268292 1.0318315 1.0722447 1.0834541 1.0902610 1.1830254 1.2645395 1.3079565 1.4488450 1.5232164 1.5484922 1.6082694 1.6927106 1.7369509 1.7504099 1.9006809 1.9218532 1.9622139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.50000 594 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720144 -3.5689935 -3.5656602 -3.5626882 -3.5587411 -3.5580749 -3.1218110 -3.1217625 -3.1213458 -3.1213451 -3.1210635 -3.1210337 -3.1209498 -3.1209450 -3.1202360 -3.1202222 -0.5892061 -0.5796626 -0.0108936 0.0310754 0.0694405 0.0943525 0.1259063 0.1496912 0.1966208 0.2421455 0.2561019 0.2562404 0.2871770 0.3002106 0.3601192 0.3912523 0.4169903 0.4726428 0.7638154 0.8292923 0.8896520 0.9278065 1.0414607 1.0758451 1.0760939 1.0790689 1.1773344 1.2604902 1.3245041 1.4302528 1.5228052 1.5418492 1.6362254 1.6810000 1.7227764 1.7455649 1.9070989 1.9596201 1.9646886 1.9762576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.00000 595 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718772 -3.5695636 -3.5651052 -3.5628326 -3.5586603 -3.5581475 -3.1218193 -3.1217619 -3.1213626 -3.1213535 -3.1210327 -3.1210300 -3.1209302 -3.1209154 -3.1201916 -3.1201898 -0.5961075 -0.5678615 -0.0008423 0.0128542 0.0763361 0.1294691 0.1300415 0.1444203 0.2098067 0.2185328 0.2413302 0.2538292 0.2845197 0.3007921 0.3732555 0.3878045 0.4045714 0.4171607 0.7538025 0.8094462 0.8126993 0.9022595 1.0283111 1.0856316 1.1657197 1.1896833 1.2058553 1.3753898 1.4102951 1.4542425 1.5604612 1.5911096 1.6058348 1.6793930 1.7357206 1.7906743 1.8209676 1.8398498 1.8880953 1.9003092 1.9704601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.06250 596 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718784 -3.5695641 -3.5651063 -3.5628319 -3.5586606 -3.5581501 -3.1218092 -3.1217722 -3.1213757 -3.1213669 -3.1210739 -3.1210438 -3.1209389 -3.1209261 -3.1202304 -3.1202156 -0.5958346 -0.5680890 -0.0012563 0.0131251 0.0756611 0.1265841 0.1322842 0.1445040 0.2091842 0.2193660 0.2416545 0.2540303 0.2845205 0.3006966 0.3734280 0.3849223 0.4074502 0.4184440 0.7539011 0.8046126 0.8186236 0.9073419 1.0304682 1.0825526 1.1504502 1.1834023 1.2234824 1.3580627 1.4075695 1.4716244 1.5325071 1.5907130 1.6210163 1.6981769 1.7303671 1.7899807 1.8206460 1.8249475 1.8862099 1.9145896 1.9659390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.12500 597 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718786 -3.5695635 -3.5651065 -3.5628319 -3.5586600 -3.5581514 -3.1218115 -3.1217719 -3.1213693 -3.1213586 -3.1210705 -3.1210424 -3.1209400 -3.1209261 -3.1202320 -3.1202157 -0.5950296 -0.5687643 -0.0024523 0.0138890 0.0740444 0.1224942 0.1343148 0.1447372 0.2078062 0.2213990 0.2426356 0.2545589 0.2845247 0.3004337 0.3740035 0.3792831 0.4124268 0.4228056 0.7556971 0.7937490 0.8345296 0.9181468 1.0360514 1.0720284 1.1290878 1.1749177 1.2418021 1.3270087 1.4071082 1.4703490 1.5300916 1.5700262 1.6398506 1.7113592 1.7542807 1.7773556 1.7965527 1.8257355 1.9029967 1.9377983 1.9545986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2001.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.18750 598 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718788 -3.5695639 -3.5651068 -3.5628319 -3.5586604 -3.5581505 -3.1218153 -3.1217779 -3.1213712 -3.1213609 -3.1210713 -3.1210607 -3.1209410 -3.1209255 -3.1202285 -3.1202185 -0.5937353 -0.5698641 -0.0043152 0.0150094 0.0723695 0.1175063 0.1354757 0.1452235 0.2062430 0.2239587 0.2441459 0.2551776 0.2845316 0.3000610 0.3732977 0.3750250 0.4162100 0.4305061 0.7605933 0.7833448 0.8567550 0.9265568 1.0366733 1.0622916 1.1176805 1.1593462 1.2489030 1.3006916 1.3941985 1.4615003 1.5397267 1.5661963 1.6243613 1.7161642 1.7479300 1.7990661 1.8175500 1.8234380 1.9217302 1.9377793 1.9678003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 844.482 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.37500 0.25000 599 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718790 -3.5695639 -3.5651054 -3.5628328 -3.5586599 -3.5581499 -3.1218328 -3.1217770 -3.1213622 -3.1213610 -3.1210583 -3.1210475 -3.1209381 -3.1209269 -3.1202313 -3.1202084 -0.5920253 -0.5713452 -0.0066122 0.0162940 0.0714472 0.1119515 0.1353931 0.1460705 0.2047849 0.2266676 0.2460126 0.2556062 0.2845367 0.2996630 0.3677791 0.3764052 0.4187873 0.4399737 0.7638392 0.7824613 0.8817542 0.9250400 1.0247578 1.0689714 1.1134987 1.1367539 1.2499856 1.2795558 1.3646320 1.4765646 1.5344513 1.5653170 1.5938408 1.7182910 1.7490314 1.8155978 1.8210185 1.8773554 1.8992610 1.9504269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.31250 600 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718795 -3.5695641 -3.5651056 -3.5628330 -3.5586600 -3.5581505 -3.1218308 -3.1217822 -3.1213679 -3.1213619 -3.1210717 -3.1210515 -3.1209447 -3.1209304 -3.1202270 -3.1202133 -0.5900106 -0.5731316 -0.0089977 0.0175298 0.0716886 0.1062451 0.1343797 0.1470429 0.2035703 0.2292233 0.2479999 0.2556387 0.2845325 0.2993125 0.3630353 0.3779823 0.4205611 0.4494616 0.7620079 0.7955751 0.9045490 0.9112683 1.0203732 1.0756221 1.1029412 1.1233573 1.2498131 1.2615153 1.3386979 1.4830515 1.5379688 1.5522987 1.5646098 1.7320218 1.7610983 1.8169523 1.8322808 1.8641565 1.9333335 1.9675141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.37500 601 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718779 -3.5695640 -3.5651058 -3.5628326 -3.5586608 -3.5581513 -3.1218106 -3.1217732 -3.1213653 -3.1213549 -3.1210636 -3.1210462 -3.1209384 -3.1209356 -3.1202377 -3.1202256 -0.5878650 -0.5750832 -0.0110736 0.0185375 0.0730204 0.1009050 0.1330922 0.1478312 0.2026753 0.2313559 0.2499332 0.2552030 0.2845297 0.2990607 0.3593691 0.3794562 0.4217349 0.4574873 0.7625492 0.8128856 0.8916311 0.9193983 1.0271447 1.0766983 1.0840926 1.1226402 1.2312533 1.2679420 1.3233679 1.4636978 1.5185871 1.5421220 1.5858706 1.7336076 1.7782946 1.8143353 1.8377772 1.8522286 1.9394201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.43750 602 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5718779 -3.5695645 -3.5651060 -3.5628326 -3.5586615 -3.5581511 -3.1218118 -3.1217735 -3.1213683 -3.1213553 -3.1210656 -3.1210440 -3.1209429 -3.1209393 -3.1202408 -3.1202226 -0.5859349 -0.5768842 -0.0124822 0.0191852 0.0747897 0.0967247 0.1320827 0.1483135 0.2021251 0.2327895 0.2516755 0.2543463 0.2845228 0.2989143 0.3570440 0.3805044 0.4223915 0.4628321 0.7659339 0.8255417 0.8804957 0.9194092 1.0403395 1.0735288 1.0788895 1.1126772 1.2154349 1.2827789 1.3174146 1.4334383 1.5118399 1.5268316 1.6259706 1.7204360 1.7772620 1.8009976 1.8444698 1.8837613 1.9345137 1.9870478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.50000 603 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718783 -3.5695641 -3.5651061 -3.5628333 -3.5586614 -3.5581518 -3.1218124 -3.1217730 -3.1213710 -3.1213673 -3.1210671 -3.1210491 -3.1209554 -3.1209388 -3.1202436 -3.1202348 -0.5850361 -0.5777378 -0.0129814 0.0194073 0.0756903 0.0950236 0.1317056 0.1484719 0.2019378 0.2332996 0.2531431 0.2531621 0.2845211 0.2988624 0.3562447 0.3808846 0.4226034 0.4647034 0.7681482 0.8282920 0.8805276 0.9148717 1.0472745 1.0703437 1.0899133 1.0964066 1.2103438 1.2903674 1.3171848 1.4183764 1.5120226 1.5198389 1.6510584 1.7036231 1.7745444 1.7966832 1.8468032 1.9168093 1.9382452 1.9473677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.00000 604 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716618 -3.5700986 -3.5645874 -3.5630531 -3.5585769 -3.5582302 -3.1218243 -3.1217762 -3.1213868 -3.1213730 -3.1210565 -3.1210413 -3.1209348 -3.1209332 -3.1202081 -3.1201990 -0.5894917 -0.5702143 -0.0046295 0.0042181 0.0896843 0.1269976 0.1327698 0.1437594 0.2148050 0.2167430 0.2398105 0.2488988 0.2835787 0.2988725 0.3659026 0.3784211 0.4063288 0.4146055 0.7570723 0.7954862 0.8202523 0.8813383 1.0369747 1.0768204 1.1890099 1.2216535 1.2350199 1.3500128 1.4346986 1.4595474 1.5526212 1.5983062 1.6219358 1.7004480 1.7282716 1.7429420 1.8049777 1.8299238 1.8928151 1.9391837 1.9634895 1.9897248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.06250 605 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716625 -3.5700960 -3.5645890 -3.5630521 -3.5585764 -3.5582309 -3.1218155 -3.1217817 -3.1213871 -3.1213675 -3.1210577 -3.1210480 -3.1209342 -3.1209269 -3.1202251 -3.1202186 -0.5892887 -0.5703526 -0.0049249 0.0043857 0.0888213 0.1249688 0.1341715 0.1439499 0.2137883 0.2177639 0.2401736 0.2491148 0.2835834 0.2987328 0.3660289 0.3765880 0.4086068 0.4159900 0.7557866 0.7906538 0.8270571 0.8879721 1.0385949 1.0753797 1.1686985 1.2121354 1.2537247 1.3442181 1.4331889 1.4714520 1.5313958 1.6019781 1.6210988 1.7076443 1.7314795 1.7462963 1.7870165 1.8443065 1.8846400 1.9435907 1.9687350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 1010.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.41667 0.12500 606 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716619 -3.5700966 -3.5645886 -3.5630520 -3.5585765 -3.5582319 -3.1218162 -3.1217822 -3.1213740 -3.1213686 -3.1210603 -3.1210426 -3.1209419 -3.1209224 -3.1202387 -3.1202212 -0.5886918 -0.5707657 -0.0057846 0.0048514 0.0866772 0.1207252 0.1365672 0.1442961 0.2122187 0.2193304 0.2412282 0.2496877 0.2835918 0.2983571 0.3664096 0.3724725 0.4135909 0.4202201 0.7545162 0.7804956 0.8444625 0.9028724 1.0433665 1.0696783 1.1381456 1.1901417 1.2738940 1.3354478 1.4298069 1.4828803 1.5150107 1.5826612 1.6263967 1.6985789 1.7423695 1.7611087 1.7761768 1.8644456 1.8840627 1.9476145 1.9901866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.18750 607 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716624 -3.5700966 -3.5645888 -3.5630517 -3.5585773 -3.5582314 -3.1218103 -3.1217856 -3.1213721 -3.1213619 -3.1210664 -3.1210553 -3.1209427 -3.1209284 -3.1202327 -3.1202269 -0.5877371 -0.5714452 -0.0071253 0.0055293 0.0841966 0.1155531 0.1385804 0.1446052 0.2107045 0.2209088 0.2428309 0.2504293 0.2835995 0.2978439 0.3666493 0.3682337 0.4184894 0.4272776 0.7562097 0.7717714 0.8675743 0.9174886 1.0481088 1.0594349 1.1171990 1.1593280 1.2812295 1.3269644 1.4186544 1.4758064 1.5314470 1.5645573 1.6082152 1.6962389 1.7188732 1.7691710 1.8299996 1.8627862 1.9206583 1.9458930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.25000 608 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716643 -3.5700973 -3.5645899 -3.5630519 -3.5585770 -3.5582326 -3.1218298 -3.1217906 -3.1213753 -3.1213688 -3.1210816 -3.1210648 -3.1209488 -3.1209455 -3.1202427 -3.1202149 -0.5864850 -0.5723737 -0.0087899 0.0063011 0.0822239 0.1100524 0.1394107 0.1451396 0.2093618 0.2224180 0.2447450 0.2511184 0.2835894 0.2973248 0.3632027 0.3682210 0.4224007 0.4358237 0.7582771 0.7720836 0.8918575 0.9233983 1.0357879 1.0653602 1.1076890 1.1288254 1.2785838 1.3115562 1.3983756 1.4836771 1.5367155 1.5527281 1.5803385 1.6987193 1.7194494 1.7737284 1.8552742 1.8998001 1.9298651 1.9667869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.31250 609 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716628 -3.5700971 -3.5645891 -3.5630520 -3.5585769 -3.5582328 -3.1218215 -3.1217882 -3.1213735 -3.1213598 -3.1210782 -3.1210506 -3.1209439 -3.1209358 -3.1202303 -3.1202212 -0.5850224 -0.5735110 -0.0105366 0.0070482 0.0812294 0.1047147 0.1390090 0.1459861 0.2082806 0.2237805 0.2467147 0.2516051 0.2835778 0.2968832 0.3595708 0.3691868 0.4253129 0.4441529 0.7593850 0.7842484 0.9092354 0.9165193 1.0284888 1.0742010 1.0913868 1.1208690 1.2678441 1.2911735 1.3829089 1.4778574 1.5270032 1.5500443 1.5667991 1.7099761 1.7366073 1.7772553 1.8588238 1.9030429 1.9598896 1.9918935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.37500 610 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716627 -3.5700964 -3.5645890 -3.5630527 -3.5585775 -3.5582325 -3.1218177 -3.1217878 -3.1213719 -3.1213696 -3.1210667 -3.1210645 -3.1209380 -3.1209372 -3.1202422 -3.1202241 -0.5834812 -0.5747766 -0.0120797 0.0076570 0.0812660 0.0999961 0.1380844 0.1467520 0.2074835 0.2248804 0.2485163 0.2517668 0.2835624 0.2965670 0.3567845 0.3701207 0.4272527 0.4509391 0.7643713 0.8016793 0.8941212 0.9186997 1.0338772 1.0724001 1.0829736 1.1282282 1.2483435 1.2771289 1.3749176 1.4520485 1.5161094 1.5314891 1.5961490 1.7103470 1.7604741 1.7956503 1.8608752 1.8756671 1.9613769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.43750 611 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5716623 -3.5700969 -3.5645892 -3.5630522 -3.5585777 -3.5582324 -3.1218168 -3.1217879 -3.1213722 -3.1213700 -3.1210662 -3.1210621 -3.1209426 -3.1209334 -3.1202451 -3.1202261 -0.5821074 -0.5759663 -0.0131389 0.0080522 0.0819483 0.0964823 0.1372825 0.1472292 0.2070018 0.2256007 0.2499650 0.2515723 0.2835434 0.2963953 0.3550275 0.3707923 0.4283356 0.4553082 0.7722378 0.8178483 0.8779139 0.9097613 1.0446891 1.0662991 1.0915770 1.1278435 1.2343269 1.2687558 1.3719137 1.4266812 1.5093754 1.5194602 1.6289739 1.7006129 1.7752672 1.8251853 1.8499920 1.8724490 1.9474885 1.9605487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.50000 612 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5716626 -3.5700966 -3.5645892 -3.5630521 -3.5585779 -3.5582333 -3.1218048 -3.1217772 -3.1213710 -3.1213710 -3.1210679 -3.1210564 -3.1209549 -3.1209416 -3.1202432 -3.1202377 -0.5814705 -0.5765381 -0.0135166 0.0081891 0.0823941 0.0950927 0.1369746 0.1473872 0.2068404 0.2258519 0.2509820 0.2509827 0.2835385 0.2963332 0.3544267 0.3710335 0.4286802 0.4568023 0.7767081 0.8238283 0.8740792 0.9011745 1.0496698 1.0644966 1.1046333 1.1170702 1.2317681 1.2651826 1.3713912 1.4161920 1.5070896 1.5153990 1.6468684 1.6911877 1.7842442 1.8200407 1.8577776 1.8892468 1.9258387 1.9424577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45833 0.00000 613 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713711 -3.5705813 -3.5641170 -3.5633434 -3.5584898 -3.5583157 -3.1218183 -3.1217906 -3.1213923 -3.1213664 -3.1210613 -3.1210539 -3.1209386 -3.1209248 -3.1202092 -3.1202003 -0.5833880 -0.5736094 -0.0062883 -0.0019646 0.1022946 0.1216044 0.1356081 0.1415857 0.2170052 0.2175471 0.2399791 0.2447493 0.2852735 0.2947603 0.3631667 0.3706239 0.4082162 0.4122867 0.7629504 0.7825433 0.8313377 0.8622819 1.0468706 1.0673615 1.2103518 1.2282167 1.2677727 1.3193288 1.4712387 1.4851956 1.5373095 1.5832974 1.6383430 1.6966989 1.7147307 1.7238224 1.7788848 1.8043404 1.9328905 1.9458616 1.9687448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.06250 614 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713712 -3.5705818 -3.5641171 -3.5633425 -3.5584905 -3.5583161 -3.1218104 -3.1217977 -3.1213753 -3.1213718 -3.1210684 -3.1210545 -3.1209347 -3.1209271 -3.1202229 -3.1202196 -0.5832630 -0.5736577 -0.0064705 -0.0019102 0.1012132 0.1200119 0.1365444 0.1420241 0.2162800 0.2180531 0.2403314 0.2450038 0.2852644 0.2946435 0.3630339 0.3695003 0.4101744 0.4138348 0.7603883 0.7781436 0.8387140 0.8696763 1.0479422 1.0670406 1.1874153 1.2150702 1.2843589 1.3273701 1.4664944 1.4926182 1.5234481 1.5906274 1.6266746 1.6846662 1.7176731 1.7380470 1.7694075 1.8175321 1.9317101 1.9514047 1.9836626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.12500 615 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713702 -3.5705807 -3.5641168 -3.5633423 -3.5584902 -3.5583162 -3.1218087 -3.1217863 -3.1213674 -3.1213638 -3.1210520 -3.1210445 -3.1209351 -3.1209202 -3.1202350 -3.1202218 -0.5828975 -0.5738043 -0.0069960 -0.0017656 0.0984856 0.1161397 0.1385863 0.1429310 0.2152103 0.2185652 0.2413421 0.2457124 0.2852330 0.2943276 0.3627286 0.3668225 0.4150157 0.4182366 0.7562331 0.7694403 0.8569390 0.8869200 1.0511483 1.0653943 1.1511788 1.1824278 1.3063067 1.3393363 1.4574829 1.4998744 1.5103392 1.5961520 1.6059518 1.6606565 1.7178422 1.7298314 1.7974328 1.8508357 1.9271649 1.9670719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.18750 616 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713709 -3.5705806 -3.5641172 -3.5633425 -3.5584904 -3.5583162 -3.1218081 -3.1217885 -3.1213729 -3.1213675 -3.1210588 -3.1210438 -3.1209416 -3.1209367 -3.1202337 -3.1202270 -0.5823190 -0.5740549 -0.0078254 -0.0015763 0.0951479 0.1112762 0.1406333 0.1437281 0.2141018 0.2189348 0.2428535 0.2466958 0.2851791 0.2938916 0.3622983 0.3638315 0.4206698 0.4248480 0.7548674 0.7628307 0.8799447 0.9059901 1.0559417 1.0601401 1.1203850 1.1452989 1.3145239 1.3415040 1.4473339 1.4868445 1.5286804 1.5809266 1.5909169 1.6464412 1.6981926 1.7287548 1.8529909 1.8993507 1.9235416 1.9798947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.25000 617 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713702 -3.5705811 -3.5641182 -3.5633431 -3.5584897 -3.5583163 -3.1218038 -3.1217913 -3.1213837 -3.1213737 -3.1210684 -3.1210548 -3.1209461 -3.1209378 -3.1202181 -3.1202150 -0.5815721 -0.5744145 -0.0088683 -0.0013862 0.0920779 0.1062646 0.1419395 0.1443664 0.2130836 0.2192303 0.2446127 0.2477724 0.2851109 0.2934524 0.3604352 0.3626408 0.4258620 0.4323726 0.7563511 0.7637028 0.9020785 0.9189725 1.0469936 1.0634948 1.1028557 1.1146088 1.3077761 1.3280674 1.4363734 1.4838393 1.5364937 1.5650761 1.5732266 1.6472165 1.6957955 1.7295484 1.9082430 1.9302136 1.9575212 1.9779561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 981.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45833 0.31250 618 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713714 -3.5705808 -3.5641187 -3.5633437 -3.5584909 -3.5583176 -3.1218211 -3.1217954 -3.1213874 -3.1213774 -3.1210824 -3.1210668 -3.1209462 -3.1209380 -3.1202362 -3.1202256 -0.5807179 -0.5748815 -0.0099837 -0.0012371 0.0897956 0.1016554 0.1421710 0.1450850 0.2122370 0.2194868 0.2463706 0.2487401 0.2850394 0.2930780 0.3580654 0.3626153 0.4300243 0.4393210 0.7606614 0.7738092 0.9137970 0.9193047 1.0383676 1.0659871 1.0901729 1.1098963 1.2887572 1.3060427 1.4270537 1.4693451 1.5306441 1.5605342 1.5680720 1.6510451 1.7159809 1.7370397 1.9155710 1.9536083 1.9870379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.37500 619 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713713 -3.5705811 -3.5641188 -3.5633431 -3.5584913 -3.5583175 -3.1218206 -3.1217942 -3.1213884 -3.1213770 -3.1210816 -3.1210625 -3.1209466 -3.1209371 -3.1202444 -3.1202291 -0.5798396 -0.5754305 -0.0109842 -0.0011422 0.0884876 0.0978411 0.1418158 0.1456908 0.2116182 0.2196992 0.2479096 0.2494549 0.2849757 0.2928214 0.3562551 0.3627625 0.4329307 0.4447250 0.7698920 0.7895934 0.8999488 0.9143076 1.0416066 1.0616346 1.0936673 1.1202807 1.2626242 1.2833915 1.4194788 1.4456890 1.5223971 1.5503124 1.5863923 1.6496108 1.7424098 1.7648696 1.9036979 1.9298649 1.9751458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 496.443 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.43750 620 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5713719 -3.5705811 -3.5641184 -3.5633425 -3.5584916 -3.5583181 -3.1218161 -3.1218055 -3.1213784 -3.1213728 -3.1210721 -3.1210681 -3.1209510 -3.1209413 -3.1202463 -3.1202421 -0.5790769 -0.5759733 -0.0116810 -0.0010945 0.0880263 0.0951877 0.1414083 0.1460367 0.2112433 0.2198441 0.2490402 0.2497992 0.2849334 0.2926667 0.3551352 0.3629147 0.4345947 0.4480682 0.7818457 0.8064146 0.8811994 0.8989823 1.0492800 1.0602473 1.1067937 1.1304305 1.2423677 1.2613158 1.4139786 1.4270054 1.5190053 1.5418009 1.6062513 1.6415783 1.7714757 1.8055790 1.8711519 1.9109355 1.9489259 1.9872442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.50000 621 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5713714 -3.5705813 -3.5641184 -3.5633425 -3.5584915 -3.5583179 -3.1218151 -3.1218121 -3.1213757 -3.1213700 -3.1210765 -3.1210639 -3.1209463 -3.1209408 -3.1202465 -3.1202421 -0.5787297 -0.5762436 -0.0119306 -0.0010813 0.0879868 0.0941890 0.1412399 0.1461445 0.2111157 0.2198945 0.2496530 0.2497016 0.2849173 0.2926201 0.3547566 0.3629814 0.4351340 0.4491921 0.7884299 0.8145330 0.8734452 0.8886531 1.0526634 1.0600984 1.1191063 1.1294555 1.2391118 1.2474086 1.4119278 1.4201327 1.5187369 1.5381229 1.6184215 1.6333071 1.7947164 1.8208206 1.8692658 1.8761713 1.9441299 1.9821831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 636.218 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.00000 622 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5710084 -3.5710084 -3.5636989 -3.5636989 -3.5584026 -3.5584026 -3.1217957 -3.1217957 -3.1213645 -3.1213645 -3.1210533 -3.1210533 -3.1209298 -3.1209298 -3.1202023 -3.1202023 -0.5780342 -0.5780342 -0.0054653 -0.0054653 0.1132342 0.1132342 0.1386202 0.1386202 0.2178839 0.2178839 0.2416912 0.2416912 0.2895245 0.2895245 0.3651408 0.3651408 0.4101809 0.4101809 0.7715189 0.7715189 0.8454828 0.8454828 1.0572331 1.0572331 1.2247733 1.2247733 1.2925689 1.2925689 1.5016690 1.5016690 1.5407018 1.5407018 1.6650534 1.6650534 1.7213677 1.7213677 1.7803886 1.7803886 1.9425554 1.9425554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 599.863 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.06250 623 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710082 -3.5710082 -3.5636991 -3.5636991 -3.5584027 -3.5584027 -3.1218026 -3.1218026 -3.1213643 -3.1213643 -3.1210532 -3.1210532 -3.1209231 -3.1209231 -3.1202202 -3.1202202 -0.5779936 -0.5779936 -0.0055294 -0.0055294 0.1119090 0.1119090 0.1392995 0.1392995 0.2177355 0.2177355 0.2420016 0.2420016 0.2894654 0.2894654 0.3645743 0.3645743 0.4119207 0.4119207 0.7678994 0.7678994 0.8530849 0.8530849 1.0576961 1.0576961 1.2042777 1.2042777 1.3082052 1.3082052 1.4952598 1.4952598 1.5442625 1.5442625 1.6536823 1.6536823 1.7227000 1.7227000 1.7882676 1.7882676 1.9531661 1.9531661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.12500 624 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710089 -3.5710089 -3.5636998 -3.5636998 -3.5584035 -3.5584035 -3.1218031 -3.1218031 -3.1213835 -3.1213835 -3.1210710 -3.1210710 -3.1209399 -3.1209399 -3.1202393 -3.1202393 -0.5778784 -0.5778784 -0.0057218 -0.0057218 0.1085760 0.1085760 0.1408121 0.1408121 0.2173334 0.2173334 0.2428704 0.2428704 0.2892989 0.2892989 0.3631878 0.3631878 0.4165433 0.4165433 0.7612269 0.7612269 0.8713145 0.8713145 1.0588737 1.0588737 1.1670120 1.1670120 1.3293637 1.3293637 1.4827551 1.4827551 1.5520964 1.5520964 1.6300565 1.6300565 1.7130555 1.7130555 1.8226962 1.8226962 1.9692260 1.9692260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.18750 625 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710072 -3.5710072 -3.5636996 -3.5636996 -3.5584024 -3.5584024 -3.1217925 -3.1217925 -3.1213685 -3.1213685 -3.1210428 -3.1210428 -3.1209295 -3.1209295 -3.1202230 -3.1202230 -0.5777050 -0.5777050 -0.0060362 -0.0060362 0.1043928 0.1043928 0.1423366 0.1423366 0.2168132 0.2168132 0.2441527 0.2441527 0.2890888 0.2890888 0.3615699 0.3615699 0.4227504 0.4227504 0.7570824 0.7570824 0.8930786 0.8930786 1.0597992 1.0597992 1.1303134 1.1303134 1.3365308 1.3365308 1.4734065 1.4734065 1.5594018 1.5594018 1.6057709 1.6057709 1.7018015 1.7018015 1.8762009 1.8762009 1.9754439 1.9754439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.25000 626 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710077 -3.5710077 -3.5637002 -3.5637002 -3.5584029 -3.5584029 -3.1217954 -3.1217954 -3.1213727 -3.1213727 -3.1210574 -3.1210574 -3.1209444 -3.1209444 -3.1202160 -3.1202160 -0.5775006 -0.5775006 -0.0064607 -0.0064607 0.1002512 0.1002512 0.1434231 0.1434231 0.2162741 0.2162741 0.2456067 0.2456067 0.2888522 0.2888522 0.3600960 0.3600960 0.4291401 0.4291401 0.7582530 0.7582530 0.9115063 0.9115063 1.0575261 1.0575261 1.1045224 1.1045224 1.3260068 1.3260068 1.4670526 1.4670526 1.5561128 1.5561128 1.5964383 1.5964383 1.7002761 1.7002761 1.9382344 1.9382344 1.9767633 1.9767633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 613.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.31250 627 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710078 -3.5710078 -3.5637001 -3.5637001 -3.5584041 -3.5584041 -3.1217957 -3.1217957 -3.1213735 -3.1213735 -3.1210647 -3.1210647 -3.1209483 -3.1209483 -3.1202313 -3.1202313 -0.5772958 -0.5772958 -0.0069408 -0.0069408 0.0967090 0.0967090 0.1440137 0.1440137 0.2158101 0.2158101 0.2470209 0.2470209 0.2886435 0.2886435 0.3589396 0.3589396 0.4346718 0.4346718 0.7656504 0.7656504 0.9178463 0.9178463 1.0515816 1.0515816 1.0985021 1.0985021 1.3036945 1.3036945 1.4556981 1.4556981 1.5500311 1.5500311 1.5967929 1.5967929 1.7147801 1.7147801 1.9655259 1.9655259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.37500 628 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710082 -3.5710082 -3.5637005 -3.5637005 -3.5584037 -3.5584037 -3.1218160 -3.1218160 -3.1213746 -3.1213746 -3.1210705 -3.1210705 -3.1209367 -3.1209367 -3.1202306 -3.1202306 -0.5771222 -0.5771222 -0.0073921 -0.0073921 0.0940685 0.0940685 0.1442284 0.1442284 0.2154714 0.2154714 0.2481983 0.2481983 0.2884925 0.2884925 0.3581362 0.3581362 0.4387466 0.4387466 0.7785798 0.7785798 0.9073503 0.9073503 1.0511600 1.0511600 1.1069926 1.1069926 1.2766075 1.2766075 1.4399810 1.4399810 1.5526286 1.5526286 1.5924531 1.5924531 1.7452006 1.7452006 1.9381159 1.9381159 1.9920509 1.9920509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 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) 54 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) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 626.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.43750 629 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5710096 -3.5710096 -3.5637017 -3.5637017 -3.5584051 -3.5584051 -3.1218215 -3.1218215 -3.1213935 -3.1213935 -3.1210872 -3.1210872 -3.1209530 -3.1209530 -3.1202495 -3.1202495 -0.5770061 -0.5770061 -0.0077184 -0.0077184 0.0924560 0.0924560 0.1442586 0.1442586 0.2152582 0.2152582 0.2489633 0.2489633 0.2883936 0.2883936 0.3576572 0.3576572 0.4411647 0.4411647 0.7937167 0.7937167 0.8888452 0.8888452 1.0545890 1.0545890 1.1213813 1.1213813 1.2517425 1.2517425 1.4274553 1.4274553 1.5605376 1.5605376 1.5838715 1.5838715 1.7843867 1.7843867 1.8951851 1.8951851 1.9894189 1.9894189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.50000 630 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5710089 -3.5710089 -3.5637009 -3.5637009 -3.5584045 -3.5584045 -3.1218163 -3.1218163 -3.1213869 -3.1213869 -3.1210694 -3.1210694 -3.1209402 -3.1209402 -3.1202494 -3.1202494 -0.5769649 -0.5769649 -0.0078361 -0.0078361 0.0919200 0.0919200 0.1442526 0.1442526 0.2151952 0.2151952 0.2492368 0.2492368 0.2883683 0.2883683 0.3575086 0.3575086 0.4419673 0.4419673 0.8017813 0.8017813 0.8788713 0.8788713 1.0562247 1.0562247 1.1294113 1.1294113 1.2404713 1.2404713 1.4228530 1.4228530 1.5674163 1.5674163 1.5767826 1.5767826 1.8124613 1.8124613 1.8654767 1.8654767 1.9890993 1.9890993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.00000 631 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5721786 -3.5690081 -3.5656458 -3.5625295 -3.5587554 -3.5580550 -3.1218205 -3.1217539 -3.1213634 -3.1213271 -3.1210418 -3.1210230 -3.1209256 -3.1209110 -3.1201929 -3.1201773 -0.6036414 -0.5653788 0.0039877 0.0245831 0.0617210 0.1279897 0.1306365 0.1451073 0.2022427 0.2228886 0.2415370 0.2586407 0.2883773 0.3011703 0.3931256 0.3939257 0.4013982 0.4155877 0.7464992 0.8014658 0.8205986 0.9243289 1.0545606 1.0991964 1.1352110 1.1447508 1.1531318 1.3563736 1.4759484 1.5015409 1.5303535 1.5337968 1.6395056 1.6570759 1.6800637 1.7547982 1.7991635 1.8885809 1.9430138 1.9928661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 933.277 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.29167 0.06250 632 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721774 -3.5690081 -3.5656450 -3.5625293 -3.5587554 -3.5580578 -3.1218169 -3.1217347 -3.1213682 -3.1213294 -3.1210548 -3.1210188 -3.1209318 -3.1209199 -3.1202231 -3.1201891 -0.6032949 -0.5657115 0.0035419 0.0253262 0.0607911 0.1270392 0.1307344 0.1453032 0.2018207 0.2238429 0.2417669 0.2589286 0.2883761 0.3011687 0.3906372 0.3930660 0.4025974 0.4182501 0.7493820 0.8055336 0.8161633 0.9275406 1.0567379 1.0990287 1.1082299 1.1533242 1.1675038 1.3512760 1.4521380 1.4633441 1.5655562 1.5676153 1.6165270 1.6734390 1.6852473 1.7543070 1.8105724 1.8637314 1.9349198 1.9688488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 497.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.12500 633 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721775 -3.5690081 -3.5656453 -3.5625300 -3.5587559 -3.5580580 -3.1218177 -3.1217402 -3.1213730 -3.1213293 -3.1210561 -3.1210525 -3.1209324 -3.1209267 -3.1202165 -3.1202133 -0.6022722 -0.5666969 0.0022288 0.0275227 0.0583819 0.1242760 0.1307041 0.1459424 0.2007295 0.2264823 0.2424340 0.2596608 0.2883715 0.3011579 0.3852358 0.3915921 0.4044567 0.4250134 0.7576283 0.8056760 0.8173871 0.9338852 1.0568071 1.0837324 1.0984532 1.1537595 1.1863247 1.3283190 1.4145938 1.4362120 1.5939746 1.6101901 1.6117284 1.6622408 1.7058464 1.7703193 1.8193107 1.8382875 1.9010736 1.9587140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.18750 634 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721782 -3.5690074 -3.5656457 -3.5625311 -3.5587553 -3.5580593 -3.1218012 -3.1217407 -3.1213814 -3.1213610 -3.1210624 -3.1210616 -3.1209350 -3.1209254 -3.1202339 -3.1202171 -0.6006220 -0.5682914 0.0001596 0.0310663 0.0553551 0.1198869 0.1301081 0.1469815 0.1993001 0.2303177 0.2434399 0.2604710 0.2883708 0.3011646 0.3786674 0.3908337 0.4059112 0.4341652 0.7690479 0.7952778 0.8360573 0.9364841 1.0375605 1.0860998 1.0972122 1.1540256 1.1970709 1.2882652 1.3674737 1.4482420 1.5790434 1.6240786 1.6375341 1.6732736 1.6971527 1.7905601 1.8204946 1.8592839 1.8844735 1.9606220 1.9653855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.25000 635 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721768 -3.5690083 -3.5656451 -3.5625311 -3.5587565 -3.5580566 -3.1218025 -3.1217417 -3.1213752 -3.1213561 -3.1210521 -3.1210476 -3.1209335 -3.1209194 -3.1202178 -3.1202131 -0.5984294 -0.5704190 -0.0024071 0.0357559 0.0524975 0.1142047 0.1289228 0.1481483 0.1978435 0.2348247 0.2446648 0.2609207 0.2883706 0.3011724 0.3718773 0.3911701 0.4069425 0.4445006 0.7726097 0.7981709 0.8600920 0.9285250 1.0216348 1.0943459 1.0947448 1.1534708 1.2002448 1.2507485 1.3243044 1.4764588 1.5668162 1.6138556 1.6248451 1.6802863 1.6962809 1.7996846 1.8501152 1.8838941 1.9223700 1.9251344 1.9652829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 495.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.31250 636 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721769 -3.5690084 -3.5656441 -3.5625317 -3.5587560 -3.5580567 -3.1218025 -3.1217437 -3.1213658 -3.1213413 -3.1210482 -3.1210320 -3.1209360 -3.1209298 -3.1202334 -3.1201949 -0.5958293 -0.5729558 -0.0050856 0.0412385 0.0502396 0.1077237 0.1274654 0.1491459 0.1965629 0.2395936 0.2458960 0.2606152 0.2883699 0.3011748 0.3656612 0.3923835 0.4076179 0.4548163 0.7670824 0.8153742 0.8875520 0.9104985 1.0173011 1.0900291 1.0961341 1.1514010 1.1793052 1.2479058 1.2877733 1.5063021 1.5513999 1.6024671 1.6031800 1.6623678 1.7007762 1.8098573 1.8648697 1.9056485 1.9544379 1.9634335 1.9739323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.37500 637 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721769 -3.5690085 -3.5656447 -3.5625318 -3.5587564 -3.5580584 -3.1218030 -3.1217453 -3.1213649 -3.1213470 -3.1210595 -3.1210449 -3.1209397 -3.1209327 -3.1202377 -3.1202182 -0.5930407 -0.5756914 -0.0074156 0.0468949 0.0486940 0.1012152 0.1261140 0.1498450 0.1955822 0.2442188 0.2469483 0.2593949 0.2883637 0.3011928 0.3606775 0.3939289 0.4080453 0.4637374 0.7634158 0.8319309 0.8929904 0.9156018 1.0180048 1.0818919 1.0918687 1.1467732 1.1478211 1.2609125 1.2730110 1.4899918 1.5694404 1.5956202 1.5967189 1.6456569 1.6921989 1.7807018 1.8962608 1.9314711 1.9756716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.43750 638 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721776 -3.5690093 -3.5656453 -3.5625318 -3.5587570 -3.5580586 -3.1218076 -3.1217570 -3.1213691 -3.1213515 -3.1210640 -3.1210549 -3.1209470 -3.1209428 -3.1202408 -3.1202211 -0.5905177 -0.5781796 -0.0089933 0.0478163 0.0515825 0.0959548 0.1251760 0.1502329 0.1949689 0.2476669 0.2482717 0.2574348 0.2883584 0.3012063 0.3574739 0.3951793 0.4082809 0.4698379 0.7627437 0.8379247 0.8875443 0.9391805 1.0173037 1.0713964 1.0888225 1.1213882 1.1442884 1.2453843 1.3043189 1.4508584 1.5914012 1.5967960 1.6109642 1.6339419 1.6830165 1.7375330 1.9251675 1.9720154 1.9818548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.50000 639 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5721778 -3.5690094 -3.5656454 -3.5625326 -3.5587579 -3.5580578 -3.1218092 -3.1217586 -3.1213682 -3.1213605 -3.1210651 -3.1210519 -3.1209488 -3.1209401 -3.1202420 -3.1202083 -0.5893406 -0.5793442 -0.0095492 0.0475352 0.0535157 0.0938196 0.1248416 0.1503565 0.1947609 0.2479273 0.2503951 0.2560158 0.2883566 0.3011938 0.3563686 0.3956557 0.4083451 0.4720127 0.7630463 0.8370101 0.8891889 0.9492290 1.0158596 1.0657566 1.0899222 1.1102755 1.1428525 1.2404859 1.3215989 1.4304027 1.5900927 1.6011764 1.6199234 1.6431967 1.6793859 1.7106439 1.9364954 1.9848170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.00000 640 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5722019 -3.5695969 -3.5650767 -3.5625201 -3.5586916 -3.5581159 -3.1218124 -3.1217619 -3.1213848 -3.1213538 -3.1210387 -3.1210333 -3.1209305 -3.1209225 -3.1201951 -3.1201883 -0.5972496 -0.5654095 -0.0024859 0.0139805 0.0739652 0.1311590 0.1337895 0.1470275 0.2079920 0.2181894 0.2354884 0.2524633 0.2862405 0.3017246 0.3813230 0.3897882 0.3957162 0.4124726 0.7410843 0.7978631 0.8040017 0.9010107 1.0731453 1.1374244 1.1419309 1.1663650 1.1886288 1.3628997 1.4532308 1.4961077 1.5375880 1.5404220 1.6437213 1.6878078 1.7319149 1.7642624 1.8414408 1.8601490 1.8841580 1.9605449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.06250 641 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722019 -3.5695969 -3.5650771 -3.5625200 -3.5586917 -3.5581188 -3.1218135 -3.1217513 -3.1213763 -3.1213674 -3.1210809 -3.1210304 -3.1209390 -3.1209249 -3.1202297 -3.1201953 -0.5969519 -0.5656781 -0.0027521 0.0146829 0.0728063 0.1298453 0.1343844 0.1469256 0.2072067 0.2193834 0.2357881 0.2527415 0.2862361 0.3017110 0.3810911 0.3855172 0.3989586 0.4144374 0.7437486 0.7992590 0.8022661 0.9066304 1.0750288 1.1176632 1.1416637 1.1672137 1.2005518 1.3555033 1.4318330 1.4813494 1.5374553 1.5869155 1.6288506 1.7008770 1.7294093 1.7652703 1.8253564 1.8649333 1.8833499 1.9530529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.12500 642 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722017 -3.5695965 -3.5650774 -3.5625199 -3.5586924 -3.5581194 -3.1218139 -3.1217544 -3.1213738 -3.1213551 -3.1210814 -3.1210557 -3.1209401 -3.1209281 -3.1202288 -3.1202268 -0.5960733 -0.5664728 -0.0035394 0.0167465 0.0698037 0.1264833 0.1352469 0.1468059 0.2055174 0.2222696 0.2366659 0.2534497 0.2862258 0.3016674 0.3782870 0.3810845 0.4028129 0.4200516 0.7514383 0.7890200 0.8148680 0.9191418 1.0794139 1.0844129 1.1398892 1.1674596 1.2151534 1.3255412 1.4142253 1.4472549 1.5781588 1.6080244 1.6327162 1.6945297 1.7316447 1.7810281 1.7945049 1.8759324 1.8920450 1.9342701 1.9907999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.18750 643 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722016 -3.5695961 -3.5650757 -3.5625197 -3.5586917 -3.5581194 -3.1218063 -3.1217456 -3.1213666 -3.1213292 -3.1210631 -3.1210581 -3.1209343 -3.1209254 -3.1202303 -3.1202123 -0.5946581 -0.5677620 -0.0047965 0.0200220 0.0660101 0.1214656 0.1353745 0.1470615 0.2036630 0.2259309 0.2380193 0.2542896 0.2862185 0.3016179 0.3711173 0.3809117 0.4056469 0.4283433 0.7612526 0.7813692 0.8345453 0.9299660 1.0499681 1.0888262 1.1362099 1.1666638 1.2217419 1.2821292 1.3791276 1.4574071 1.5881491 1.6070279 1.6579670 1.6777623 1.7280423 1.7696568 1.8385536 1.8626367 1.9252263 1.9284588 1.9618973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1701.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 567.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.871 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.25000 644 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722009 -3.5695966 -3.5650755 -3.5625197 -3.5586928 -3.5581173 -3.1218061 -3.1217475 -3.1213639 -3.1213288 -3.1210642 -3.1210504 -3.1209333 -3.1209207 -3.1202186 -3.1202059 -0.5927823 -0.5694896 -0.0063974 0.0242247 0.0624468 0.1152016 0.1344567 0.1477614 0.2019623 0.2298274 0.2396943 0.2548543 0.2862025 0.3015610 0.3641156 0.3813323 0.4076560 0.4380024 0.7615543 0.7907888 0.8596212 0.9291722 1.0278616 1.0964214 1.1290987 1.1636060 1.2243682 1.2404126 1.3412616 1.4865901 1.5754970 1.5921642 1.6530853 1.6747983 1.7297457 1.7914188 1.8490702 1.9018363 1.9175728 1.9375480 1.9690265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 563.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.31250 645 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722015 -3.5695960 -3.5650759 -3.5625196 -3.5586909 -3.5581191 -3.1217992 -3.1217517 -3.1213648 -3.1213319 -3.1210664 -3.1210603 -3.1209266 -3.1209229 -3.1202138 -3.1202082 -0.5905641 -0.5715602 -0.0081215 0.0288650 0.0598356 0.1082820 0.1329473 0.1485665 0.2005625 0.2335407 0.2415551 0.2548389 0.2861823 0.3015118 0.3579561 0.3821751 0.4090287 0.4476369 0.7585816 0.8114319 0.8879316 0.9123477 1.0206572 1.0987082 1.1168700 1.1560867 1.2073019 1.2328384 1.3113043 1.5028552 1.5592412 1.5835706 1.6353950 1.6731744 1.7326938 1.8190958 1.8575062 1.8872635 1.9361602 1.9743098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.032 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.37500 646 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722021 -3.5695964 -3.5650762 -3.5625193 -3.5586925 -3.5581195 -3.1218002 -3.1217533 -3.1213485 -3.1213381 -3.1210687 -3.1210597 -3.1209471 -3.1209371 -3.1202317 -3.1202151 -0.5881914 -0.5738088 -0.0096713 0.0331708 0.0585608 0.1015670 0.1314375 0.1491968 0.1995284 0.2365897 0.2435647 0.2541202 0.2861612 0.3014714 0.3531613 0.3831613 0.4099188 0.4558051 0.7594644 0.8331557 0.8895999 0.9165020 1.0187845 1.0903346 1.1050495 1.1428325 1.1874529 1.2510983 1.2917790 1.4715211 1.5707408 1.5995355 1.6182822 1.6707298 1.7262327 1.8074872 1.8710937 1.9006549 1.9484299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 327.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.507 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.29167 0.33333 0.43750 647 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722020 -3.5695965 -3.5650764 -3.5625197 -3.5586931 -3.5581196 -3.1218009 -3.1217546 -3.1213470 -3.1213420 -3.1210703 -3.1210577 -3.1209565 -3.1209388 -3.1202342 -3.1202181 -0.5860461 -0.5758712 -0.0107482 0.0361863 0.0585117 0.0963406 0.1303652 0.1495724 0.1988963 0.2385394 0.2455582 0.2529257 0.2861453 0.3014490 0.3501167 0.3839462 0.4104242 0.4612630 0.7635077 0.8446005 0.8782915 0.9383920 1.0157481 1.0735805 1.1034070 1.1265739 1.1785718 1.2738153 1.2822366 1.4338881 1.5768762 1.6030276 1.6381561 1.6700335 1.7176214 1.7678618 1.8846509 1.9408236 1.9573056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1297.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 324.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.29167 0.33333 0.50000 648 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5722020 -3.5695972 -3.5650767 -3.5625194 -3.5586932 -3.5581185 -3.1218033 -3.1217599 -3.1213496 -3.1213446 -3.1210708 -3.1210539 -3.1209496 -3.1209306 -3.1202351 -3.1202026 -0.5850427 -0.5768455 -0.0111317 0.0372450 0.0587494 0.0942835 0.1299813 0.1496913 0.1986825 0.2391922 0.2466013 0.2521718 0.2861375 0.3014511 0.3490732 0.3842430 0.4105789 0.4631790 0.7660979 0.8431312 0.8804679 0.9460199 1.0153498 1.0639318 1.1087287 1.1150463 1.1762235 1.2776492 1.2877944 1.4164957 1.5805202 1.5960371 1.6634656 1.6681930 1.7140025 1.7437226 1.8892911 1.9603201 1.9753108 1.9937549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1283.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 320.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.29167 0.37500 0.00000 649 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721402 -3.5701475 -3.5645451 -3.5625900 -3.5586233 -3.5581818 -3.1218063 -3.1217708 -3.1213723 -3.1213528 -3.1210580 -3.1210297 -3.1209301 -3.1209230 -3.1201961 -3.1201873 -0.5908739 -0.5662208 -0.0078190 0.0043751 0.0867443 0.1339682 0.1342469 0.1487152 0.2135793 0.2153330 0.2316865 0.2463679 0.2848455 0.3020529 0.3693037 0.3788498 0.3981567 0.4101222 0.7379642 0.7872849 0.7987128 0.8788358 1.0845935 1.1353055 1.1789977 1.2047808 1.2195529 1.3758087 1.4251234 1.4831612 1.5447458 1.5586993 1.6470296 1.7136523 1.7653183 1.7904122 1.8118561 1.8186092 1.9163367 1.9255143 1.9715411 1.9884617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 324.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.29167 0.37500 0.06250 650 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721404 -3.5701461 -3.5645447 -3.5625903 -3.5586228 -3.5581834 -3.1218055 -3.1217685 -3.1213702 -3.1213543 -3.1210697 -3.1210426 -3.1209287 -3.1209185 -3.1202280 -3.1201958 -0.5906324 -0.5664173 -0.0079398 0.0049826 0.0854253 0.1313852 0.1361798 0.1485112 0.2118084 0.2172620 0.2320979 0.2466559 0.2848393 0.3019916 0.3692855 0.3761324 0.4002768 0.4117740 0.7397539 0.7828583 0.8037042 0.8857286 1.0858157 1.1243948 1.1726900 1.1956578 1.2356503 1.3627034 1.4176860 1.4956883 1.5161283 1.5980318 1.6355234 1.7223642 1.7653803 1.7872776 1.7963975 1.8181867 1.9220530 1.9325832 1.9675678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 333.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.29167 0.37500 0.12500 651 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721410 -3.5701466 -3.5645459 -3.5625904 -3.5586241 -3.5581854 -3.1218103 -3.1217700 -3.1213741 -3.1213420 -3.1210783 -3.1210653 -3.1209445 -3.1209319 -3.1202338 -3.1202267 -0.5899206 -0.5670031 -0.0083018 0.0067538 0.0820147 0.1272170 0.1381306 0.1479509 0.2095855 0.2198984 0.2333061 0.2474084 0.2848165 0.3018277 0.3691949 0.3703611 0.4042367 0.4166484 0.7452922 0.7737689 0.8178555 0.9018724 1.0883964 1.0956207 1.1662680 1.1858848 1.2491041 1.3302418 1.4172066 1.4642670 1.5484085 1.6170418 1.6324296 1.7196229 1.7539376 1.7799796 1.8046060 1.8176799 1.9349327 1.9498036 1.9582205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 479.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.29167 0.37500 0.18750 652 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721417 -3.5701457 -3.5645463 -3.5625898 -3.5586235 -3.5581848 -3.1218038 -3.1217697 -3.1213681 -3.1213441 -3.1210773 -3.1210709 -3.1209445 -3.1209283 -3.1202260 -3.1202147 -0.5887768 -0.5679563 -0.0088878 0.0095314 0.0776955 0.1215757 0.1394670 0.1473890 0.2075843 0.2225305 0.2351545 0.2483742 0.2847894 0.3016134 0.3636267 0.3694428 0.4078094 0.4241195 0.7523196 0.7688669 0.8391820 0.9191647 1.0585530 1.0954297 1.1631862 1.1699222 1.2489996 1.2981560 1.3971026 1.4672788 1.5706842 1.6009694 1.6390842 1.7142356 1.7427801 1.7772341 1.8128073 1.8568024 1.9295144 1.9492933 1.9809168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 586.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.25000 653 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721412 -3.5701463 -3.5645458 -3.5625902 -3.5586245 -3.5581836 -3.1218053 -3.1217689 -3.1213661 -3.1213463 -3.1210845 -3.1210669 -3.1209422 -3.1209382 -3.1202236 -3.1202091 -0.5872671 -0.5692419 -0.0096544 0.0130294 0.0735801 0.1149109 0.1393999 0.1474403 0.2058742 0.2250119 0.2374009 0.2492066 0.2847433 0.3013761 0.3573162 0.3697353 0.4105490 0.4328435 0.7527482 0.7798285 0.8653753 0.9278608 1.0298700 1.1008833 1.1449624 1.1616971 1.2399613 1.2728521 1.3675439 1.4916583 1.5638740 1.5852587 1.6301753 1.7181010 1.7503878 1.7917534 1.8101587 1.9022398 1.9164888 1.9552544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2212.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 558.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.858 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.31250 654 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721415 -3.5701453 -3.5645459 -3.5625895 -3.5586227 -3.5581854 -3.1218021 -3.1217651 -3.1213591 -3.1213388 -3.1210781 -3.1210747 -3.1209394 -3.1209272 -3.1202159 -3.1202096 -0.5854895 -0.5707952 -0.0105079 0.0168096 0.0704549 0.1078711 0.1381662 0.1480364 0.2045163 0.2271974 0.2397738 0.2496636 0.2846909 0.3011858 0.3518479 0.3702017 0.4124988 0.4413534 0.7536579 0.8004844 0.8931382 0.9181826 1.0171701 1.1011998 1.1195913 1.1599074 1.2267663 1.2557100 1.3462219 1.4917248 1.5523375 1.5900530 1.6143304 1.7223616 1.7643987 1.8090787 1.8199560 1.8750543 1.9407209 1.9930575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 586.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.032 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.37500 655 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721415 -3.5701454 -3.5645458 -3.5625890 -3.5586233 -3.5581854 -3.1217973 -3.1217607 -3.1213581 -3.1213384 -3.1210744 -3.1210659 -3.1209394 -3.1209353 -3.1202343 -3.1202156 -0.5835972 -0.5724974 -0.0113036 0.0202698 0.0687027 0.1012946 0.1366772 0.1486432 0.2035268 0.2289296 0.2420173 0.2496272 0.2846365 0.3010468 0.3476387 0.3707239 0.4137741 0.4483266 0.7594510 0.8244237 0.8924841 0.9206258 1.0141064 1.0880632 1.1085923 1.1543179 1.2144934 1.2501219 1.3342655 1.4582707 1.5563490 1.5962421 1.6193435 1.7214871 1.7689907 1.8144798 1.8369957 1.8638751 1.9401648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.43750 656 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5721410 -3.5701450 -3.5645460 -3.5625898 -3.5586243 -3.5581851 -3.1217983 -3.1217607 -3.1213562 -3.1213409 -3.1210741 -3.1210591 -3.1209437 -3.1209363 -3.1202360 -3.1202151 -0.5818918 -0.5740759 -0.0118717 0.0227238 0.0681876 0.0963377 0.1355665 0.1490306 0.2029303 0.2300557 0.2438072 0.2492281 0.2845928 0.3009487 0.3449809 0.3711350 0.4144866 0.4528330 0.7684215 0.8441284 0.8732291 0.9324316 1.0160810 1.0731921 1.1051724 1.1431955 1.2105801 1.2526857 1.3292177 1.4267500 1.5598765 1.5825998 1.6564423 1.7174162 1.7663729 1.7969338 1.8318473 1.9053413 1.9368312 1.9973950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 507.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.50000 657 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721406 -3.5701453 -3.5645460 -3.5625893 -3.5586242 -3.5581856 -3.1217906 -3.1217546 -3.1213419 -3.1213412 -3.1210730 -3.1210473 -3.1209504 -3.1209406 -3.1202339 -3.1202212 -0.5810939 -0.5748294 -0.0120785 0.0236141 0.0681921 0.0944266 0.1351629 0.1491606 0.2027322 0.2304446 0.2445674 0.2489359 0.2845789 0.3009320 0.3440725 0.3712929 0.4147238 0.4543816 0.7735443 0.8468772 0.8715802 0.9320078 1.0224183 1.0632630 1.1056563 1.1368919 1.2103188 1.2554721 1.3281666 1.4137002 1.5625669 1.5760377 1.6797194 1.7102311 1.7656637 1.7816804 1.8334045 1.9297362 1.9493265 1.9635376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 520.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.738 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.00000 658 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719958 -3.5706463 -3.5640612 -3.5627394 -3.5585504 -3.5582530 -3.1218002 -3.1217769 -3.1213644 -3.1213226 -3.1210490 -3.1210404 -3.1209261 -3.1209227 -3.1201993 -3.1201867 -0.5847921 -0.5679655 -0.0115200 -0.0035280 0.0994324 0.1324506 0.1366221 0.1483713 0.2149379 0.2178261 0.2300953 0.2407670 0.2851548 0.3011746 0.3598422 0.3691321 0.4004187 0.4080718 0.7379801 0.7719600 0.8036912 0.8584477 1.0954398 1.1312543 1.2033625 1.2379342 1.2528380 1.3720821 1.4260381 1.4801804 1.5434634 1.5731530 1.6573217 1.7274724 1.7443413 1.7489327 1.7965394 1.8619976 1.8936753 1.9326878 1.9632030 1.9805056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.06250 659 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719955 -3.5706473 -3.5640613 -3.5627404 -3.5585514 -3.5582530 -3.1218054 -3.1217787 -3.1213697 -3.1213518 -3.1210658 -3.1210540 -3.1209302 -3.1209222 -3.1202133 -3.1202122 -0.5846141 -0.5680867 -0.0115128 -0.0030322 0.0979552 0.1304237 0.1378796 0.1483810 0.2140567 0.2184586 0.2306289 0.2410962 0.2851428 0.3010599 0.3597351 0.3672509 0.4022269 0.4096310 0.7385639 0.7681044 0.8094819 0.8658474 1.0961183 1.1260613 1.1878709 1.2256743 1.2702883 1.3625857 1.4269687 1.4956752 1.5145475 1.5983178 1.6481736 1.7278194 1.7417907 1.7474079 1.7950628 1.8592692 1.8977232 1.9400786 1.9726550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.12500 660 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719960 -3.5706469 -3.5640610 -3.5627403 -3.5585513 -3.5582539 -3.1218061 -3.1217795 -3.1213724 -3.1213460 -3.1210640 -3.1210584 -3.1209383 -3.1209256 -3.1202306 -3.1202174 -0.5840904 -0.5684488 -0.0114933 -0.0015919 0.0941601 0.1258571 0.1400902 0.1481959 0.2124301 0.2194800 0.2321257 0.2419928 0.2851162 0.3007654 0.3593630 0.3629029 0.4062447 0.4141564 0.7413132 0.7607373 0.8253039 0.8837896 1.0966150 1.1072281 1.1685784 1.2027753 1.2845054 1.3463752 1.4301518 1.4812892 1.5259272 1.6177044 1.6339312 1.7153469 1.7250508 1.7512295 1.8208366 1.8501774 1.9151076 1.9502629 1.9930105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.18750 661 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719965 -3.5706470 -3.5640622 -3.5627398 -3.5585518 -3.5582543 -3.1218009 -3.1217831 -3.1213750 -3.1213604 -3.1210843 -3.1210711 -3.1209517 -3.1209252 -3.1202340 -3.1202206 -0.5832526 -0.5690440 -0.0114809 0.0006484 0.0893199 0.1198137 0.1420932 0.1476611 0.2107536 0.2204146 0.2342771 0.2432019 0.2850630 0.3003717 0.3568949 0.3597720 0.4104662 0.4209219 0.7458044 0.7579680 0.8481275 0.9050899 1.0703335 1.1023570 1.1598120 1.1711007 1.2837134 1.3289769 1.4207982 1.4771823 1.5476542 1.6107003 1.6224362 1.7065078 1.7168521 1.7586402 1.8356193 1.8760293 1.9361069 1.9529285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.25000 662 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719977 -3.5706464 -3.5640633 -3.5627400 -3.5585515 -3.5582551 -3.1218060 -3.1217773 -3.1213705 -3.1213655 -3.1210908 -3.1210770 -3.1209488 -3.1209454 -3.1202364 -3.1202091 -0.5821543 -0.5698570 -0.0114955 0.0034391 0.0845713 0.1130018 0.1430057 0.1472787 0.2092595 0.2212612 0.2367241 0.2444341 0.2849771 0.2999641 0.3519744 0.3593135 0.4140134 0.4285855 0.7478717 0.7681859 0.8748431 0.9219080 1.0370574 1.1016024 1.1371427 1.1583564 1.2715487 1.3073466 1.4023327 1.4915155 1.5489561 1.5975738 1.6096651 1.7092730 1.7311805 1.7653427 1.8328602 1.9228444 1.9356418 1.9781545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.31250 663 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719975 -3.5706461 -3.5640629 -3.5627398 -3.5585507 -3.5582556 -3.1218044 -3.1217777 -3.1213710 -3.1213640 -3.1210893 -3.1210753 -3.1209461 -3.1209339 -3.1202215 -3.1202186 -0.5808716 -0.5708529 -0.0115486 0.0064212 0.0807127 0.1061330 0.1424042 0.1476351 0.2080465 0.2219984 0.2391426 0.2454643 0.2848755 0.2996199 0.3475689 0.3591432 0.4166547 0.4357591 0.7529614 0.7871326 0.9005173 0.9232935 1.0168893 1.0873122 1.1215268 1.1576062 1.2502426 1.2861551 1.3901002 1.4825555 1.5488551 1.5927371 1.6039420 1.7152701 1.7569605 1.7766969 1.8346013 1.9006209 1.9693914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.37500 664 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719969 -3.5706461 -3.5640624 -3.5627401 -3.5585521 -3.5582554 -3.1218004 -3.1217775 -3.1213693 -3.1213596 -3.1210878 -3.1210747 -3.1209493 -3.1209394 -3.1202369 -3.1202257 -0.5795191 -0.5719627 -0.0116286 0.0091256 0.0781840 0.0999882 0.1412230 0.1481885 0.2071582 0.2225836 0.2412500 0.2461271 0.2847713 0.2993639 0.3441683 0.3590866 0.4184169 0.4413842 0.7635308 0.8106675 0.8988546 0.9240787 1.0128794 1.0728647 1.1160517 1.1572273 1.2289117 1.2675627 1.3842249 1.4559109 1.5514535 1.5773431 1.6276685 1.7152241 1.7721903 1.8065300 1.8438446 1.8732959 1.9573428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.43750 665 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5719956 -3.5706456 -3.5640625 -3.5627399 -3.5585524 -3.5582549 -3.1217940 -3.1217720 -3.1213664 -3.1213511 -3.1210730 -3.1210664 -3.1209419 -3.1209372 -3.1202383 -3.1202210 -0.5783102 -0.5730090 -0.0117004 0.0110382 0.0770021 0.0955256 0.1402770 0.1485540 0.2066249 0.2229638 0.2427727 0.2464099 0.2846934 0.2992207 0.3420204 0.3590885 0.4194071 0.4448919 0.7771813 0.8339474 0.8764449 0.9223308 1.0218671 1.0679504 1.1099105 1.1528801 1.2225702 1.2495391 1.3824748 1.4337009 1.5528398 1.5654256 1.6547558 1.7094530 1.7882831 1.8215341 1.8431061 1.8779809 1.9419547 1.9737634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 507.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.50000 666 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5719961 -3.5706449 -3.5640625 -3.5627389 -3.5585518 -3.5582557 -3.1217912 -3.1217640 -3.1213544 -3.1213449 -3.1210732 -3.1210540 -3.1209501 -3.1209329 -3.1202373 -3.1202297 -0.5777466 -0.5735151 -0.0117297 0.0117321 0.0767255 0.0938411 0.1399275 0.1486745 0.2064490 0.2230961 0.2433544 0.2464472 0.2846659 0.2991829 0.3412855 0.3590963 0.4197204 0.4460729 0.7848562 0.8442133 0.8672800 0.9148847 1.0325737 1.0631889 1.1073939 1.1491098 1.2312759 1.2340463 1.3824252 1.4251612 1.5547372 1.5596006 1.6684990 1.7040112 1.8090356 1.8115594 1.8301602 1.9108599 1.9379839 1.9396550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 526.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.00000 667 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717701 -3.5710889 -3.5636325 -3.5629668 -3.5584760 -3.5583263 -3.1218021 -3.1217914 -3.1213650 -3.1213587 -3.1210534 -3.1210433 -3.1209231 -3.1209195 -3.1202013 -3.1202012 -0.5792681 -0.5707320 -0.0131701 -0.0092289 0.1112388 0.1282808 0.1393687 0.1458137 0.2165961 0.2195958 0.2304762 0.2360508 0.2879556 0.2979905 0.3551683 0.3611809 0.4024667 0.4061868 0.7414950 0.7588215 0.8125489 0.8403227 1.1062026 1.1248649 1.2242141 1.2440000 1.2918406 1.3468202 1.4570233 1.4895120 1.5371844 1.5722344 1.6749171 1.7009826 1.7191760 1.7201715 1.8062022 1.8572577 1.9210297 1.9293335 1.9419354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.06250 668 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717693 -3.5710895 -3.5636326 -3.5629672 -3.5584770 -3.5583260 -3.1218062 -3.1217891 -3.1213654 -3.1213578 -3.1210665 -3.1210586 -3.1209297 -3.1209204 -3.1202174 -3.1202142 -0.5791599 -0.5707760 -0.0130369 -0.0088509 0.1095939 0.1264325 0.1402558 0.1462000 0.2161341 0.2194903 0.2310517 0.2364612 0.2879293 0.2978741 0.3548116 0.3599221 0.4041499 0.4077554 0.7407928 0.7558285 0.8190766 0.8477471 1.1063495 1.1227121 1.2042551 1.2296943 1.3062315 1.3516872 1.4546331 1.4937508 1.5244932 1.5842930 1.6666326 1.7004824 1.7119127 1.7178113 1.8124453 1.8652044 1.9181798 1.9399553 1.9588054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.12500 669 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717691 -3.5710897 -3.5636321 -3.5629665 -3.5584770 -3.5583269 -3.1217978 -3.1217830 -3.1213687 -3.1213560 -3.1210731 -3.1210596 -3.1209396 -3.1209230 -3.1202308 -3.1202190 -0.5788429 -0.5709086 -0.0126555 -0.0077562 0.1054086 0.1218069 0.1421469 0.1468452 0.2150081 0.2191720 0.2325882 0.2375727 0.2878587 0.2975725 0.3538446 0.3568612 0.4082642 0.4120997 0.7406708 0.7505710 0.8363034 0.8662220 1.1054253 1.1134283 1.1734332 1.1966323 1.3218504 1.3567659 1.4510519 1.4870934 1.5272744 1.5980441 1.6487636 1.6843551 1.7039379 1.7135528 1.8419749 1.8870869 1.9136174 1.9624028 1.9900210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.18750 670 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717701 -3.5710891 -3.5636327 -3.5629668 -3.5584773 -3.5583267 -3.1217990 -3.1217860 -3.1213722 -3.1213659 -3.1210781 -3.1210601 -3.1209448 -3.1209383 -3.1202324 -3.1202241 -0.5783410 -0.5711339 -0.0120751 -0.0060662 0.1000351 0.1157082 0.1440007 0.1471277 0.2136363 0.2187308 0.2347195 0.2391165 0.2877374 0.2971524 0.3520582 0.3536362 0.4131361 0.4182283 0.7430727 0.7495503 0.8600899 0.8895726 1.0848726 1.1050791 1.1547185 1.1614042 1.3207253 1.3482828 1.4472868 1.4808713 1.5444685 1.6026609 1.6262041 1.6673475 1.6967603 1.7205501 1.8852255 1.9073659 1.9297401 1.9782304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.25000 671 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717707 -3.5710886 -3.5636331 -3.5629660 -3.5584760 -3.5583272 -3.1217928 -3.1217867 -3.1213706 -3.1213544 -3.1210831 -3.1210688 -3.1209479 -3.1209428 -3.1202112 -3.1202077 -0.5776925 -0.5714555 -0.0113777 -0.0039755 0.0945864 0.1090830 0.1451910 0.1470777 0.2123248 0.2182794 0.2370617 0.2408086 0.2875818 0.2967279 0.3487571 0.3519840 0.4176031 0.4248027 0.7472948 0.7580967 0.8864742 0.9116330 1.0510591 1.0893562 1.1362496 1.1511932 1.3034933 1.3261495 1.4403388 1.4848460 1.5540828 1.5946719 1.6105628 1.6611585 1.7108826 1.7288205 1.8939758 1.9525954 1.9658071 1.9841557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 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) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.31250 672 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717712 -3.5710882 -3.5636338 -3.5629661 -3.5584772 -3.5583287 -3.1217983 -3.1217817 -3.1213648 -3.1213574 -3.1210896 -3.1210791 -3.1209533 -3.1209431 -3.1202226 -3.1202214 -0.5769503 -0.5718714 -0.0106684 -0.0017635 0.0898514 0.1026965 0.1452156 0.1472923 0.2112139 0.2178880 0.2393125 0.2423722 0.2874022 0.2963532 0.3455386 0.3508894 0.4211172 0.4306195 0.7564776 0.7743750 0.9089532 0.9229762 1.0253085 1.0644134 1.1301116 1.1495590 1.2755477 1.2998805 1.4351578 1.4780302 1.5586254 1.5806030 1.6089169 1.6615871 1.7367918 1.7491596 1.8920904 1.9483419 1.9842915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1935.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 516.181 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.37500 673 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717696 -3.5710879 -3.5636344 -3.5629659 -3.5584771 -3.5583280 -3.1217929 -3.1217799 -3.1213682 -3.1213544 -3.1210870 -3.1210623 -3.1209342 -3.1209330 -3.1202212 -3.1202192 -0.5761851 -0.5723584 -0.0100579 0.0002267 0.0863575 0.0972564 0.1445848 0.1476577 0.2103972 0.2175942 0.2412116 0.2436151 0.2872445 0.2960791 0.3430211 0.3500893 0.4235389 0.4349783 0.7714026 0.7959789 0.9070425 0.9223414 1.0199585 1.0535532 1.1264139 1.1491158 1.2472180 1.2733112 1.4322375 1.4625583 1.5599494 1.5693897 1.6170736 1.6598474 1.7623769 1.7900717 1.8890735 1.9208589 1.9705396 1.9945002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.43750 674 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5717697 -3.5710885 -3.5636338 -3.5629662 -3.5584779 -3.5583284 -3.1217896 -3.1217802 -3.1213699 -3.1213672 -3.1210786 -3.1210738 -3.1209480 -3.1209402 -3.1202388 -3.1202338 -0.5755182 -0.5728400 -0.0096461 0.0016206 0.0843380 0.0934861 0.1440110 0.1478676 0.2098928 0.2174129 0.2425018 0.2443723 0.2871295 0.2959162 0.3414262 0.3495944 0.4249060 0.4375932 0.7891526 0.8190439 0.8851514 0.9097071 1.0324257 1.0578749 1.1204561 1.1475409 1.2299058 1.2495223 1.4310472 1.4493862 1.5578944 1.5635396 1.6286501 1.6541014 1.7959985 1.8351948 1.8719573 1.8992403 1.9511171 1.9671857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.50000 675 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5717699 -3.5710893 -3.5636339 -3.5629674 -3.5584788 -3.5583286 -3.1217920 -3.1217908 -3.1213738 -3.1213686 -3.1210910 -3.1210834 -3.1209568 -3.1209403 -3.1202400 -3.1202366 -0.5752130 -0.5730806 -0.0095016 0.0021235 0.0837100 0.0921079 0.1437891 0.1479298 0.2097245 0.2173519 0.2429671 0.2446186 0.2870816 0.2958523 0.3408729 0.3494204 0.4253437 0.4384554 0.7991538 0.8314848 0.8730177 0.8984054 1.0431619 1.0599528 1.1166254 1.1458819 1.2278157 1.2366729 1.4309855 1.4442138 1.5566239 1.5618476 1.6359648 1.6488838 1.8309689 1.8386613 1.8683124 1.8859310 1.9341656 1.9600055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.00000 676 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5714661 -3.5714661 -3.5632658 -3.5632658 -3.5584013 -3.5584013 -3.1217978 -3.1217978 -3.1213629 -3.1213629 -3.1210552 -3.1210552 -3.1209233 -3.1209233 -3.1202037 -3.1202037 -0.5745272 -0.5745272 -0.0124572 -0.0124572 0.1211666 0.1211666 0.1424561 0.1424561 0.2187782 0.2187782 0.2325415 0.2325415 0.2928735 0.2928735 0.3560132 0.3560132 0.4043575 0.4043575 0.7485205 0.7485205 0.8248908 0.8248908 1.1162891 1.1162891 1.2389621 1.2389621 1.3207311 1.3207311 1.4855702 1.4855702 1.5490095 1.5490095 1.6958616 1.6958616 1.6990073 1.6990073 1.8290632 1.8290632 1.9263622 1.9263622 1.9828047 1.9828047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 617.506 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.06250 677 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714661 -3.5714661 -3.5632661 -3.5632661 -3.5584017 -3.5584017 -3.1217997 -3.1217997 -3.1213639 -3.1213639 -3.1210691 -3.1210691 -3.1209290 -3.1209290 -3.1202187 -3.1202187 -0.5744937 -0.5744937 -0.0122013 -0.0122013 0.1193804 0.1193804 0.1431411 0.1431411 0.2184378 0.2184378 0.2330471 0.2330471 0.2928013 0.2928013 0.3552610 0.3552610 0.4059689 0.4059689 0.7465978 0.7465978 0.8319905 0.8319905 1.1156455 1.1156455 1.2197242 1.2197242 1.3334668 1.3334668 1.4808644 1.4808644 1.5523688 1.5523688 1.6873529 1.6873529 1.6977504 1.6977504 1.8368289 1.8368289 1.9401487 1.9401487 1.9829634 1.9829634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.12500 678 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714652 -3.5714652 -3.5632653 -3.5632653 -3.5584012 -3.5584012 -3.1217912 -3.1217912 -3.1213611 -3.1213611 -3.1210715 -3.1210715 -3.1209212 -3.1209212 -3.1202284 -3.1202284 -0.5743973 -0.5743973 -0.0114608 -0.0114608 0.1148783 0.1148783 0.1445340 0.1445340 0.2175690 0.2175690 0.2344079 0.2344079 0.2926216 0.2926216 0.3533555 0.3533555 0.4101960 0.4101960 0.7437747 0.7437747 0.8501567 0.8501567 1.1121491 1.1121491 1.1838680 1.1838680 1.3483495 1.3483495 1.4725216 1.4725216 1.5609386 1.5609386 1.6661070 1.6661070 1.6949768 1.6949768 1.8642768 1.8642768 1.9611418 1.9611418 1.9917771 1.9917771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 723.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.18750 679 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714660 -3.5714660 -3.5632655 -3.5632655 -3.5584014 -3.5584014 -3.1217913 -3.1217913 -3.1213638 -3.1213638 -3.1210658 -3.1210658 -3.1209417 -3.1209417 -3.1202202 -3.1202202 -0.5742532 -0.5742532 -0.0103245 -0.0103245 0.1090384 0.1090384 0.1457419 0.1457419 0.2164538 0.2164538 0.2362924 0.2362924 0.2923524 0.2923524 0.3509449 0.3509449 0.4156984 0.4156984 0.7444020 0.7444020 0.8741913 0.8741913 1.0985398 1.0985398 1.1545275 1.1545275 1.3450462 1.3450462 1.4693616 1.4693616 1.5711554 1.5711554 1.6415340 1.6415340 1.6966520 1.6966520 1.9083545 1.9083545 1.9644310 1.9644310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 723.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.25000 680 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714652 -3.5714652 -3.5632657 -3.5632657 -3.5584014 -3.5584014 -3.1217915 -3.1217915 -3.1213606 -3.1213606 -3.1210602 -3.1210602 -3.1209472 -3.1209472 -3.1202115 -3.1202115 -0.5740826 -0.5740826 -0.0089290 -0.0089290 0.1029124 0.1029124 0.1464417 0.1464417 0.2153514 0.2153514 0.2383700 0.2383700 0.2920543 0.2920543 0.3485314 0.3485314 0.4211920 0.4211920 0.7508647 0.7508647 0.8991800 0.8991800 1.0697637 1.0697637 1.1429701 1.1429701 1.3238867 1.3238867 1.4696715 1.4696715 1.5761079 1.5761079 1.6252457 1.6252457 1.7082057 1.7082057 1.9473263 1.9473263 1.9780582 1.9780582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2274.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 707.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.31250 681 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714652 -3.5714652 -3.5632664 -3.5632664 -3.5584024 -3.5584024 -3.1217909 -3.1217909 -3.1213751 -3.1213751 -3.1210741 -3.1210741 -3.1209469 -3.1209469 -3.1202267 -3.1202267 -0.5739121 -0.5739121 -0.0074710 -0.0074710 0.0972810 0.0972810 0.1466756 0.1466756 0.2143920 0.2143920 0.2403481 0.2403481 0.2917696 0.2917696 0.3464128 0.3464128 0.4257718 0.4257718 0.7638312 0.7638312 0.9172227 0.9172227 1.0423153 1.0423153 1.1399268 1.1399268 1.2942602 1.2942602 1.4669709 1.4669709 1.5739998 1.5739998 1.6186502 1.6186502 1.7336411 1.7336411 1.9475911 1.9475911 1.9955804 1.9955804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2249.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 699.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.37500 682 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714657 -3.5714657 -3.5632665 -3.5632665 -3.5584025 -3.5584025 -3.1217932 -3.1217932 -3.1213729 -3.1213729 -3.1210863 -3.1210863 -3.1209372 -3.1209372 -3.1202235 -3.1202235 -0.5737676 -0.5737676 -0.0061764 -0.0061764 0.0927629 0.0927629 0.1466266 0.1466266 0.2136770 0.2136770 0.2419780 0.2419780 0.2915478 0.2915478 0.3447662 0.3447662 0.4290469 0.4290469 0.7824865 0.7824865 0.9156522 0.9156522 1.0347222 1.0347222 1.1378424 1.1378424 1.2642391 1.2642391 1.4608181 1.4608181 1.5726263 1.5726263 1.6139798 1.6139798 1.7707843 1.7707843 1.9344320 1.9344320 1.9739597 1.9739597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2249.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 699.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.43750 683 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5714658 -3.5714658 -3.5632664 -3.5632664 -3.5584033 -3.5584033 -3.1217926 -3.1217926 -3.1213708 -3.1213708 -3.1210878 -3.1210878 -3.1209473 -3.1209473 -3.1202376 -3.1202376 -0.5736709 -0.5736709 -0.0052794 -0.0052794 0.0898403 0.0898403 0.1464991 0.1464991 0.2132361 0.2132361 0.2430477 0.2430477 0.2913987 0.2913987 0.3437224 0.3437224 0.4309507 0.4309507 0.8034848 0.8034848 0.8967332 0.8967332 1.0452635 1.0452635 1.1342245 1.1342245 1.2412347 1.2412347 1.4549333 1.4549333 1.5738097 1.5738097 1.6095054 1.6095054 1.8143396 1.8143396 1.9026053 1.9026053 1.9640801 1.9640801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 715.958 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.50000 684 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5714658 -3.5714658 -3.5632654 -3.5632654 -3.5584029 -3.5584029 -3.1217909 -3.1217909 -3.1213557 -3.1213557 -3.1210914 -3.1210914 -3.1209389 -3.1209389 -3.1202333 -3.1202333 -0.5736369 -0.5736369 -0.0049567 -0.0049567 0.0888288 0.0888288 0.1464393 0.1464393 0.2130923 0.2130923 0.2434238 0.2434238 0.2913504 0.2913504 0.3433710 0.3433710 0.4315718 0.4315718 0.8152709 0.8152709 0.8841180 0.8841180 1.0527662 1.0527662 1.1315910 1.1315910 1.2324888 1.2324888 1.4525999 1.4525999 1.5748159 1.5748159 1.6074826 1.6074826 1.8575417 1.8575417 1.8621476 1.8621476 1.9620414 1.9620414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.00000 685 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5723038 -3.5701642 -3.5645310 -3.5624320 -3.5586392 -3.5581657 -3.1218040 -3.1217652 -3.1213823 -3.1213513 -3.1210648 -3.1210410 -3.1209251 -3.1209122 -3.1201965 -3.1201831 -0.5913495 -0.5648512 -0.0089030 0.0045527 0.0857179 0.1344346 0.1365867 0.1506781 0.2132317 0.2152816 0.2280940 0.2454895 0.2853117 0.3023930 0.3738719 0.3791957 0.3930498 0.4084081 0.7313802 0.7847135 0.7909220 0.8779615 1.1168446 1.1638064 1.1696936 1.1879696 1.2078767 1.3621965 1.4590175 1.5118993 1.5226447 1.5237253 1.6735379 1.7181126 1.7531460 1.7772979 1.8282104 1.8535628 1.8900109 1.9726987 1.9923001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.06250 686 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723047 -3.5701628 -3.5645303 -3.5624320 -3.5586386 -3.5581670 -3.1218092 -3.1217658 -3.1213799 -3.1213131 -3.1210733 -3.1210415 -3.1209218 -3.1209210 -3.1202244 -3.1201898 -0.5910950 -0.5650693 -0.0089662 0.0053324 0.0842114 0.1331986 0.1372164 0.1502692 0.2111864 0.2176592 0.2284418 0.2458061 0.2852999 0.3023923 0.3736667 0.3761036 0.3951494 0.4102450 0.7344939 0.7804159 0.7950506 0.8849308 1.1169947 1.1416786 1.1627901 1.2077871 1.2081078 1.3538034 1.4408828 1.4750482 1.5425975 1.5717356 1.6605509 1.7308618 1.7458259 1.7719095 1.8177378 1.8522212 1.9009272 1.9804215 1.9823906 1.9936433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.12500 687 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723055 -3.5701628 -3.5645319 -3.5624320 -3.5586396 -3.5581700 -3.1218097 -3.1217674 -3.1213825 -3.1213174 -3.1210769 -3.1210679 -3.1209482 -3.1209272 -3.1202328 -3.1202234 -0.5903446 -0.5657151 -0.0091625 0.0076295 0.0802679 0.1296098 0.1385878 0.1492562 0.2086990 0.2210519 0.2294041 0.2466268 0.2852554 0.3023832 0.3696698 0.3731938 0.3988001 0.4153946 0.7430874 0.7719182 0.8071452 0.9014535 1.0961662 1.1258693 1.1593875 1.2073815 1.2225320 1.3208921 1.4293328 1.4411256 1.5820725 1.6183993 1.6423241 1.7291497 1.7326478 1.7578045 1.8283423 1.8474260 1.9266322 1.9472179 1.9794350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.18750 688 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723041 -3.5701640 -3.5645308 -3.5624324 -3.5586396 -3.5581695 -3.1218120 -3.1217619 -3.1213721 -3.1213201 -3.1210779 -3.1210732 -3.1209430 -3.1209315 -3.1202311 -3.1202173 -0.5891376 -0.5667651 -0.0094914 0.0113188 0.0750995 0.1240451 0.1395206 0.1483122 0.2065028 0.2246350 0.2308158 0.2476694 0.2851981 0.3023756 0.3624126 0.3727402 0.4020896 0.4229804 0.7512744 0.7703003 0.8264070 0.9196061 1.0574716 1.1304846 1.1524413 1.2063883 1.2248923 1.2746485 1.3883670 1.4657068 1.5934485 1.6259538 1.6592218 1.7109910 1.7233278 1.7549071 1.8382086 1.8742674 1.9245655 1.9569931 1.9650459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.25000 689 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723036 -3.5701631 -3.5645310 -3.5624338 -3.5586408 -3.5581672 -3.1218118 -3.1217523 -3.1213664 -3.1213431 -3.1210772 -3.1210707 -3.1209421 -3.1209294 -3.1202241 -3.1202091 -0.5875410 -0.5681760 -0.0099484 0.0161493 0.0698252 0.1170536 0.1390649 0.1481794 0.2046555 0.2282366 0.2324440 0.2485366 0.2851238 0.3023724 0.3553877 0.3724989 0.4046411 0.4317475 0.7505729 0.7865996 0.8516502 0.9292616 1.0268916 1.1346396 1.1399590 1.2047162 1.2189387 1.2322631 1.3548485 1.4961156 1.5699535 1.6187258 1.6820129 1.7013561 1.7067976 1.7887830 1.8301718 1.9192150 1.9213176 1.9411717 1.9994301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1914.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 523.523 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.31250 690 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723036 -3.5701619 -3.5645307 -3.5624337 -3.5586387 -3.5581688 -3.1217944 -3.1217503 -3.1213645 -3.1213436 -3.1210691 -3.1210672 -3.1209371 -3.1209240 -3.1202165 -3.1202162 -0.5856570 -0.5698738 -0.0104833 0.0217005 0.0652271 0.1093948 0.1375651 0.1486783 0.2032003 0.2316761 0.2340077 0.2489674 0.2850492 0.3023687 0.3492671 0.3725222 0.4064789 0.4403074 0.7514747 0.8106786 0.8813340 0.9183667 1.0147524 1.1201617 1.1305772 1.1944319 1.2027677 1.2221829 1.3308167 1.4942773 1.5665877 1.6215500 1.6745338 1.6877171 1.7078214 1.8325824 1.8366664 1.8860785 1.9278072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 397.985 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.37500 691 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723047 -3.5701624 -3.5645313 -3.5624338 -3.5586399 -3.5581692 -3.1217986 -3.1217603 -3.1213689 -3.1213478 -3.1210765 -3.1210746 -3.1209420 -3.1209411 -3.1202386 -3.1202207 -0.5836462 -0.5717282 -0.0110013 0.0272417 0.0617514 0.1020895 0.1359366 0.1492188 0.2021418 0.2346835 0.2353158 0.2488649 0.2849683 0.3023738 0.3445534 0.3727193 0.4076985 0.4473406 0.7574679 0.8367420 0.8929191 0.9132444 1.0113833 1.0938749 1.1192651 1.1733348 1.2011477 1.2309419 1.3161387 1.4570546 1.5938647 1.6346835 1.6652952 1.6713979 1.7059837 1.8393899 1.8430245 1.8906563 1.9382284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 912.835 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.33333 0.43750 692 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723058 -3.5701625 -3.5645315 -3.5624337 -3.5586401 -3.5581695 -3.1217996 -3.1217612 -3.1213678 -3.1213558 -3.1210763 -3.1210745 -3.1209544 -3.1209428 -3.1202411 -3.1202241 -0.5818281 -0.5734418 -0.0113821 0.0316075 0.0596180 0.0965597 0.1347692 0.1495723 0.2015029 0.2361827 0.2368984 0.2484438 0.2849108 0.3023798 0.3415895 0.3729399 0.4083857 0.4518954 0.7666925 0.8565998 0.8716330 0.9428236 1.0023718 1.0666261 1.1153223 1.1577886 1.2001670 1.2458211 1.3087398 1.4233607 1.6131077 1.6435819 1.6596190 1.6765218 1.7009342 1.7987694 1.8521499 1.9346343 1.9462155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.50000 693 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5723047 -3.5701617 -3.5645315 -3.5624345 -3.5586405 -3.5581684 -3.1218003 -3.1217606 -3.1213644 -3.1213577 -3.1210764 -3.1210680 -3.1209393 -3.1209344 -3.1202417 -3.1202100 -0.5809749 -0.5742577 -0.0115211 0.0333229 0.0589021 0.0944388 0.1343516 0.1496904 0.2012925 0.2364916 0.2377600 0.2481995 0.2848918 0.3023663 0.3405789 0.3730345 0.4086110 0.4534657 0.7719560 0.8536963 0.8740003 0.9573146 0.9958111 1.0527102 1.1169978 1.1505353 1.1998494 1.2536296 1.3065445 1.4093316 1.6225069 1.6365644 1.6577607 1.6945541 1.6986564 1.7757809 1.8554748 1.9488574 1.9660815 1.9814034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1882.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 501.896 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.385 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.00000 694 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723198 -3.5706803 -3.5640317 -3.5624284 -3.5585820 -3.5582198 -3.1217994 -3.1217694 -3.1213721 -3.1213214 -3.1210500 -3.1210382 -3.1209166 -3.1209130 -3.1201972 -3.1201830 -0.5855323 -0.5650128 -0.0141922 -0.0040594 0.0978300 0.1372051 0.1374733 0.1531862 0.2143647 0.2184509 0.2232166 0.2386897 0.2850079 0.3029701 0.3628423 0.3686732 0.3940418 0.4056777 0.7248568 0.7668588 0.7884347 0.8564353 1.1403036 1.1821801 1.1975796 1.2210396 1.2375802 1.3689896 1.4419101 1.4957120 1.5297134 1.5362589 1.6836745 1.7395144 1.7566757 1.8003191 1.8040512 1.8335254 1.9404275 1.9486577 1.9661015 1.9727736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.06250 695 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723202 -3.5706809 -3.5640324 -3.5624279 -3.5585823 -3.5582214 -3.1218021 -3.1217691 -3.1213732 -3.1213230 -3.1210780 -3.1210452 -3.1209294 -3.1209171 -3.1202227 -3.1201961 -0.5853273 -0.5651746 -0.0140936 -0.0033034 0.0960986 0.1353294 0.1387348 0.1527217 0.2131435 0.2195745 0.2237538 0.2390646 0.2849820 0.3029543 0.3626345 0.3663467 0.3956200 0.4073234 0.7276655 0.7633364 0.7927871 0.8638408 1.1383422 1.1607620 1.2008373 1.2182473 1.2478224 1.3574911 1.4314956 1.4877325 1.5222387 1.5788946 1.6746653 1.7441662 1.7479112 1.7963828 1.8010280 1.8322302 1.9487849 1.9534236 1.9663586 1.9919639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.12500 696 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723207 -3.5706804 -3.5640334 -3.5624273 -3.5585833 -3.5582226 -3.1218035 -3.1217698 -3.1213616 -3.1213288 -3.1210778 -3.1210697 -3.1209398 -3.1209246 -3.1202273 -3.1202254 -0.5847234 -0.5656542 -0.0138081 -0.0010840 0.0915928 0.1312042 0.1406707 0.1514448 0.2110552 0.2214185 0.2253077 0.2400558 0.2849049 0.3028988 0.3607248 0.3622267 0.3989738 0.4119796 0.7352941 0.7572353 0.8054814 0.8820932 1.1114210 1.1485705 1.1954633 1.2159905 1.2553742 1.3235470 1.4321620 1.4547504 1.5577216 1.6198665 1.6599678 1.7246029 1.7476876 1.7825268 1.7988749 1.8507876 1.9510828 1.9525087 1.9786449 1.9997692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.18750 697 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723207 -3.5706811 -3.5640340 -3.5624277 -3.5585829 -3.5582235 -3.1218084 -3.1217675 -3.1213608 -3.1213338 -3.1210882 -3.1210744 -3.1209482 -3.1209314 -3.1202309 -3.1202108 -0.5837545 -0.5664373 -0.0133790 0.0024584 0.0856783 0.1250570 0.1424842 0.1497747 0.2090346 0.2231852 0.2275181 0.2413717 0.2847795 0.3028286 0.3542200 0.3614499 0.4024062 0.4187885 0.7415912 0.7599728 0.8255242 0.9044250 1.0690811 1.1490771 1.1803649 1.2138285 1.2477129 1.2879726 1.4049793 1.4741884 1.5683619 1.6416281 1.6527874 1.7291694 1.7382268 1.7675194 1.7958611 1.8940008 1.9316041 1.9484289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.25000 698 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723203 -3.5706806 -3.5640337 -3.5624273 -3.5585834 -3.5582212 -3.1218002 -3.1217695 -3.1213565 -3.1213373 -3.1210914 -3.1210760 -3.1209462 -3.1209239 -3.1202191 -3.1202021 -0.5824768 -0.5674942 -0.0128707 0.0070564 0.0795663 0.1175441 0.1430760 0.1486521 0.2073026 0.2248561 0.2299342 0.2426562 0.2846250 0.3027599 0.3478105 0.3607171 0.4052796 0.4264801 0.7431084 0.7777082 0.8515327 0.9231940 1.0305011 1.1441828 1.1571014 1.2104932 1.2291769 1.2646234 1.3788106 1.4988254 1.5558392 1.6312319 1.6712120 1.7211148 1.7504761 1.7771995 1.7924724 1.9101521 1.9310723 1.9664234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1935.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 825.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.507 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.31250 699 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723204 -3.5706798 -3.5640341 -3.5624276 -3.5585822 -3.5582233 -3.1218003 -3.1217653 -3.1213515 -3.1213380 -3.1210919 -3.1210858 -3.1209368 -3.1209322 -3.1202127 -3.1202097 -0.5809754 -0.5687753 -0.0123621 0.0122517 0.0741350 0.1095071 0.1419792 0.1487525 0.2059315 0.2263444 0.2322144 0.2436761 0.2844423 0.3026965 0.3422472 0.3601062 0.4074239 0.4337303 0.7484622 0.8022557 0.8816726 0.9245632 1.0080337 1.1180554 1.1385545 1.2051406 1.2156979 1.2505687 1.3615425 1.4840721 1.5685218 1.6335714 1.6675486 1.7178553 1.7459760 1.7924000 1.8215346 1.8864783 1.9357588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.37500 700 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723209 -3.5706795 -3.5640337 -3.5624274 -3.5585833 -3.5582233 -3.1217907 -3.1217580 -3.1213474 -3.1213370 -3.1210814 -3.1210744 -3.1209474 -3.1209417 -3.1202309 -3.1202164 -0.5793789 -0.5701851 -0.0119320 0.0173154 0.0699899 0.1020251 0.1403872 0.1492531 0.2049396 0.2275345 0.2341209 0.2443146 0.2842800 0.3026507 0.3380117 0.3596763 0.4088857 0.4394544 0.7594641 0.8296839 0.9005188 0.9154975 1.0022426 1.0889681 1.1185233 1.1913496 1.2182176 1.2426004 1.3518697 1.4508738 1.5904213 1.6456269 1.6601706 1.7145051 1.7415792 1.7973769 1.8524435 1.8739012 1.9358083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 500.783 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.43750 701 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723214 -3.5706788 -3.5640339 -3.5624277 -3.5585836 -3.5582234 -3.1217935 -3.1217615 -3.1213461 -3.1213394 -3.1210813 -3.1210791 -3.1209553 -3.1209359 -3.1202334 -3.1202198 -0.5779390 -0.5715002 -0.0116449 0.0211739 0.0674751 0.0964794 0.1392035 0.1496141 0.2043452 0.2283087 0.2354131 0.2446242 0.2841541 0.3026208 0.3353590 0.3594318 0.4097241 0.4430420 0.7735935 0.8550125 0.8750112 0.9410261 0.9960719 1.0627230 1.1099227 1.1760479 1.2264237 1.2380547 1.3474389 1.4243530 1.6029216 1.6382564 1.6826301 1.7116862 1.7373892 1.8002312 1.8288049 1.9147320 1.9342554 1.9844973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.50000 702 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723208 -3.5706788 -3.5640340 -3.5624280 -3.5585840 -3.5582223 -3.1217945 -3.1217627 -3.1213443 -3.1213426 -3.1210798 -3.1210754 -3.1209391 -3.1209374 -3.1202339 -3.1202048 -0.5772624 -0.5721327 -0.0115432 0.0226479 0.0666532 0.0943842 0.1387773 0.1497374 0.2041466 0.2285797 0.2358778 0.2447109 0.2841063 0.3026041 0.3344577 0.3593546 0.4099907 0.4442527 0.7815222 0.8622864 0.8669944 0.9492853 0.9965894 1.0468113 1.1112114 1.1685727 1.2326922 1.2343120 1.3462736 1.4141498 1.6078252 1.6326370 1.6976488 1.7097991 1.7367366 1.7966279 1.8194047 1.9330879 1.9497725 1.9571366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 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) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 501.896 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.385 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.00000 703 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5722484 -3.5711396 -3.5635903 -3.5625057 -3.5585227 -3.5582781 -3.1217947 -3.1217770 -3.1213626 -3.1213227 -3.1210516 -3.1210512 -3.1209198 -3.1209181 -3.1202000 -3.1201880 -0.5800702 -0.5660638 -0.0179035 -0.0111798 0.1097015 0.1368225 0.1397053 0.1527817 0.2154983 0.2212874 0.2222897 0.2325818 0.2862889 0.3027444 0.3526897 0.3591002 0.3958957 0.4035017 0.7222018 0.7512374 0.7904292 0.8370711 1.1550810 1.1857139 1.2219299 1.2572392 1.2689345 1.3806735 1.4257716 1.4846883 1.5419301 1.5453956 1.6889694 1.7187854 1.7448883 1.7549433 1.8447551 1.8614734 1.9249590 1.9257545 1.9527506 1.9995620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 495.198 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.06250 704 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722487 -3.5711399 -3.5635902 -3.5625057 -3.5585228 -3.5582782 -3.1217957 -3.1217781 -3.1213648 -3.1213228 -3.1210621 -3.1210521 -3.1209215 -3.1209173 -3.1202093 -3.1201949 -0.5799204 -0.5661645 -0.0176642 -0.0104957 0.1077843 0.1352180 0.1405379 0.1525800 0.2148923 0.2206109 0.2236858 0.2330459 0.2862562 0.3026835 0.3523531 0.3573444 0.3973108 0.4050300 0.7242013 0.7487100 0.7953419 0.8444035 1.1532697 1.1730512 1.2174153 1.2415881 1.2848162 1.3680140 1.4277003 1.4948163 1.5125764 1.5822174 1.6835106 1.7131313 1.7435353 1.7537034 1.8459669 1.8554009 1.9200698 1.9438311 1.9697697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.12500 705 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722500 -3.5711408 -3.5635906 -3.5625060 -3.5585237 -3.5582793 -3.1217997 -3.1217863 -3.1213721 -3.1213236 -3.1210814 -3.1210765 -3.1209354 -3.1209276 -3.1202236 -3.1202130 -0.5794802 -0.5664651 -0.0169696 -0.0084894 0.1028678 0.1306798 0.1424982 0.1518540 0.2133652 0.2204405 0.2257500 0.2342832 0.2861476 0.3025132 0.3511944 0.3532490 0.4006218 0.4092819 0.7298769 0.7450610 0.8093802 0.8629957 1.1290190 1.1602876 1.2125408 1.2177174 1.2918632 1.3442281 1.4381272 1.4715449 1.5352371 1.6133494 1.6729868 1.7005849 1.7427759 1.7461375 1.8415661 1.8667574 1.9248533 1.9594005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.18750 706 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722498 -3.5711402 -3.5635908 -3.5625059 -3.5585234 -3.5582802 -3.1217994 -3.1217822 -3.1213722 -3.1213308 -3.1211005 -3.1210671 -3.1209487 -3.1209298 -3.1202415 -3.1202129 -0.5787760 -0.5669587 -0.0158859 -0.0053087 0.0964544 0.1240583 0.1445358 0.1505792 0.2115589 0.2207012 0.2279687 0.2359621 0.2859655 0.3022891 0.3470488 0.3507478 0.4043310 0.4153395 0.7353025 0.7497625 0.8309002 0.8871990 1.0856641 1.1556472 1.1850785 1.2094577 1.2824649 1.3215512 1.4286062 1.4806980 1.5485495 1.6342126 1.6532803 1.7129275 1.7306926 1.7469421 1.8279497 1.9071067 1.9322555 1.9622609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.25000 707 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722496 -3.5711397 -3.5635916 -3.5625051 -3.5585233 -3.5582793 -3.1217969 -3.1217789 -3.1213695 -3.1213238 -3.1210925 -3.1210835 -3.1209508 -3.1209320 -3.1202195 -3.1201966 -0.5778530 -0.5676330 -0.0145403 -0.0012234 0.0897561 0.1162484 0.1458604 0.1492050 0.2099026 0.2210371 0.2301958 0.2377477 0.2857210 0.3020613 0.3417620 0.3493195 0.4076075 0.4219216 0.7400161 0.7663393 0.8579227 0.9113970 1.0424941 1.1319324 1.1637374 1.2043078 1.2643649 1.3007763 1.4122598 1.4966789 1.5495868 1.6408882 1.6446920 1.7209720 1.7431021 1.7513216 1.8194574 1.9184742 1.9514243 1.9873188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.31250 708 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722504 -3.5711394 -3.5635929 -3.5625052 -3.5585233 -3.5582811 -3.1217976 -3.1217815 -3.1213696 -3.1213407 -3.1211049 -3.1210953 -3.1209478 -3.1209397 -3.1202237 -3.1202124 -0.5767770 -0.5684608 -0.0131119 0.0033173 0.0836856 0.1081601 0.1455412 0.1488789 0.2085644 0.2212720 0.2322564 0.2393745 0.2854332 0.3018617 0.3371048 0.3480368 0.4101196 0.4278513 0.7498145 0.7895561 0.8877366 0.9254911 1.0095729 1.0952522 1.1484744 1.1965969 1.2466877 1.2831788 1.4022494 1.4828960 1.5652345 1.6387977 1.6441306 1.7214527 1.7536421 1.7767045 1.8216938 1.9003520 1.9618866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.37500 709 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722500 -3.5711389 -3.5635920 -3.5625057 -3.5585234 -3.5582807 -3.1217984 -3.1217763 -3.1213609 -3.1213510 -3.1210948 -3.1210862 -3.1209481 -3.1209314 -3.1202232 -3.1202199 -0.5756418 -0.5693848 -0.0118225 0.0076457 0.0789549 0.1008464 0.1442610 0.1493125 0.2076031 0.2214131 0.2339494 0.2406746 0.2851586 0.3017087 0.3335514 0.3470068 0.4118520 0.4323483 0.7654282 0.8166261 0.9066538 0.9232925 0.9972858 1.0688226 1.1255267 1.1838607 1.2378071 1.2696165 1.3975059 1.4594447 1.5805224 1.6281071 1.6578071 1.7226578 1.7611200 1.7909021 1.8451303 1.8842030 1.9518342 1.9933232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.43750 710 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5722495 -3.5711389 -3.5635919 -3.5625060 -3.5585246 -3.5582801 -3.1217953 -3.1217762 -3.1213597 -3.1213480 -3.1210875 -3.1210794 -3.1209463 -3.1209393 -3.1202366 -3.1202200 -0.5746254 -0.5702601 -0.0109158 0.0108637 0.0760329 0.0955611 0.1432459 0.1496464 0.2070322 0.2214735 0.2350672 0.2415076 0.2849543 0.3016120 0.3313302 0.3463358 0.4128509 0.4350763 0.7839130 0.8431404 0.8847296 0.9335970 0.9990165 1.0570476 1.1063914 1.1668402 1.2376284 1.2601932 1.3961477 1.4414348 1.5888623 1.6179781 1.6741175 1.7221726 1.7726150 1.7911399 1.8559252 1.8969226 1.9391773 1.9668353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 513.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.50000 711 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5722499 -3.5711381 -3.5635920 -3.5625051 -3.5585239 -3.5582808 -3.1217932 -3.1217689 -3.1213533 -3.1213518 -3.1210800 -3.1210738 -3.1209529 -3.1209373 -3.1202372 -3.1202289 -0.5741494 -0.5706862 -0.0105870 0.0120711 0.0750669 0.0935934 0.1428782 0.1497566 0.2068434 0.2214889 0.2354590 0.2417942 0.2848834 0.3015970 0.3305775 0.3461058 0.4131786 0.4359826 0.7943256 0.8564095 0.8713482 0.9306380 1.0096827 1.0461659 1.1039015 1.1571683 1.2392560 1.2561902 1.3961360 1.4346684 1.5919960 1.6134949 1.6810383 1.7216192 1.7835963 1.7856461 1.8509350 1.9315625 1.9339575 1.9350405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 483.407 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.00000 712 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720916 -3.5715327 -3.5632114 -3.5626653 -3.5584616 -3.5583382 -3.1217993 -3.1217823 -3.1213616 -3.1213558 -3.1210576 -3.1210557 -3.1209216 -3.1209197 -3.1202022 -3.1202007 -0.5752169 -0.5681114 -0.0196522 -0.0163115 0.1205024 0.1343474 0.1423096 0.1495908 0.2179545 0.2222129 0.2231714 0.2278463 0.2899266 0.3003363 0.3466680 0.3512925 0.3978464 0.4015778 0.7236638 0.7385093 0.7966576 0.8203711 1.1673577 1.1838136 1.2415529 1.2620635 1.3122288 1.3695806 1.4418315 1.4794222 1.5439488 1.5560997 1.6808726 1.6891343 1.7178049 1.7461347 1.8600593 1.8962158 1.9126189 1.9249377 1.9336233 1.9995583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1914.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 486.128 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.06250 713 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720920 -3.5715329 -3.5632113 -3.5626645 -3.5584617 -3.5583384 -3.1217957 -3.1217864 -3.1213629 -3.1213417 -3.1210698 -3.1210565 -3.1209240 -3.1209185 -3.1202128 -3.1201995 -0.5751269 -0.5681486 -0.0192864 -0.0157206 0.1184241 0.1325255 0.1430557 0.1498717 0.2175251 0.2209796 0.2246028 0.2284087 0.2898820 0.3002469 0.3461174 0.3500214 0.3992299 0.4030320 0.7245878 0.7370896 0.8022785 0.8273041 1.1657785 1.1781311 1.2268889 1.2463421 1.3239527 1.3695902 1.4426667 1.4816429 1.5303468 1.5754308 1.6834033 1.6846710 1.7126038 1.7420707 1.8610459 1.8893686 1.9222229 1.9352654 1.9525412 1.9992354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 502.668 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.12500 714 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720926 -3.5715343 -3.5632117 -3.5626649 -3.5584629 -3.5583392 -3.1218005 -3.1217905 -3.1213682 -3.1213422 -3.1210914 -3.1210763 -3.1209383 -3.1209287 -3.1202288 -3.1202176 -0.5748637 -0.5682618 -0.0182205 -0.0139936 0.1132045 0.1275756 0.1447440 0.1501787 0.2161962 0.2198745 0.2264651 0.2299076 0.2897368 0.3000043 0.3445678 0.3468628 0.4026688 0.4069607 0.7279805 0.7358130 0.8178794 0.8453929 1.1471365 1.1663266 1.2099133 1.2135177 1.3312794 1.3631633 1.4500702 1.4771050 1.5346387 1.5952343 1.6748824 1.6897313 1.7002652 1.7312545 1.8783951 1.8903910 1.9230045 1.9641373 1.9918238 1.9994252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.18750 715 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720931 -3.5715339 -3.5632117 -3.5626647 -3.5584625 -3.5583388 -3.1217990 -3.1217936 -3.1213716 -3.1213409 -3.1210983 -3.1210803 -3.1209485 -3.1209288 -3.1202294 -3.1202127 -0.5744463 -0.5684527 -0.0165500 -0.0112697 0.1064204 0.1206619 0.1464176 0.1499910 0.2144033 0.2190474 0.2285138 0.2319378 0.2895004 0.2996771 0.3417988 0.3434974 0.4068162 0.4123047 0.7332295 0.7411198 0.8408873 0.8700082 1.1056542 1.1471017 1.1859796 1.2023024 1.3202788 1.3445902 1.4545071 1.4812560 1.5477657 1.6088619 1.6607754 1.6903581 1.7027022 1.7233760 1.8852634 1.9194082 1.9392415 1.9773289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.25000 716 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720931 -3.5715328 -3.5632113 -3.5626644 -3.5584621 -3.5583398 -3.1217908 -3.1217856 -3.1213697 -3.1213444 -3.1210972 -3.1210879 -3.1209503 -3.1209392 -3.1202208 -3.1202137 -0.5739070 -0.5687243 -0.0144482 -0.0078009 0.0992183 0.1128206 0.1475963 0.1493669 0.2126676 0.2182159 0.2306678 0.2341210 0.2891864 0.2993223 0.3379019 0.3410648 0.4106584 0.4178374 0.7413282 0.7553799 0.8685978 0.8968125 1.0609039 1.1080623 1.1743392 1.1956282 1.2974076 1.3205312 1.4499170 1.4935212 1.5556116 1.6150511 1.6503264 1.6824321 1.7260344 1.7288276 1.8805538 1.9453714 1.9660566 1.9912534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.31250 717 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720934 -3.5715322 -3.5632128 -3.5626645 -3.5584627 -3.5583407 -3.1217960 -3.1217855 -3.1213673 -3.1213572 -3.1210982 -3.1210912 -3.1209523 -3.1209470 -3.1202248 -3.1202220 -0.5732897 -0.5690749 -0.0121812 -0.0039888 0.0924995 0.1049809 0.1477991 0.1489974 0.2112247 0.2173836 0.2327267 0.2361675 0.2888205 0.2989933 0.3342570 0.3390010 0.4137154 0.4225961 0.7552920 0.7761984 0.8972620 0.9190009 1.0223172 1.0684008 1.1606183 1.1854731 1.2739297 1.2974902 1.4470433 1.4913792 1.5642593 1.6120671 1.6470945 1.6779068 1.7438047 1.7616665 1.8769798 1.9349245 1.9693112 1.9999733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 723.972 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.45833 0.37500 718 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720934 -3.5715316 -3.5632127 -3.5626643 -3.5584624 -3.5583409 -3.1217955 -3.1217834 -3.1213651 -3.1213550 -3.1210958 -3.1210893 -3.1209535 -3.1209361 -3.1202263 -3.1202212 -0.5726527 -0.5694847 -0.0101012 -0.0004097 0.0870657 0.0981272 0.1470674 0.1492358 0.2101780 0.2166754 0.2344371 0.2378449 0.2884739 0.2987355 0.3314133 0.3373513 0.4158365 0.4260741 0.7749398 0.8017057 0.9135971 0.9259734 1.0031730 1.0438493 1.1382521 1.1688571 1.2589035 1.2795624 1.4462925 1.4802427 1.5729516 1.6042217 1.6485940 1.6757816 1.7680948 1.7988049 1.8779096 1.9165051 1.9589387 1.9798508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.43750 719 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5720925 -3.5715322 -3.5632121 -3.5626636 -3.5584632 -3.5583400 -3.1217947 -3.1217834 -3.1213570 -3.1213388 -3.1210964 -3.1210840 -3.1209484 -3.1209319 -3.1202343 -3.1202178 -0.5720953 -0.5698905 -0.0086131 0.0022111 0.0835602 0.0933236 0.1464325 0.1494085 0.2095528 0.2162021 0.2355672 0.2389490 0.2882222 0.2985745 0.3296197 0.3362775 0.4170675 0.4281293 0.7970368 0.8280320 0.8959861 0.9218455 1.0105458 1.0439975 1.1134452 1.1473584 1.2531479 1.2686617 1.4469935 1.4698092 1.5787166 1.5970517 1.6516555 1.6736055 1.7966724 1.8234304 1.8894289 1.8993166 1.9443135 1.9568884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 524.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.50000 720 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5720932 -3.5715329 -3.5632129 -3.5626642 -3.5584637 -3.5583405 -3.1217945 -3.1217920 -3.1213590 -3.1213531 -3.1210987 -3.1210899 -3.1209543 -3.1209432 -3.1202360 -3.1202319 -0.5718390 -0.5700943 -0.0080694 0.0031816 0.0823593 0.0915691 0.1461962 0.1494585 0.2093422 0.2160276 0.2359580 0.2393295 0.2881267 0.2985170 0.3290089 0.3359013 0.4174624 0.4287991 0.8095305 0.8422516 0.8822806 0.9121282 1.0243168 1.0450112 1.1032211 1.1346072 1.2521767 1.2648970 1.4477524 1.4654526 1.5810037 1.5939313 1.6532585 1.6724185 1.8199144 1.8203884 1.8913268 1.9132232 1.9199342 1.9490054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 629.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.00000 721 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5718527 -3.5718527 -3.5629015 -3.5629015 -3.5584002 -3.5584002 -3.1217963 -3.1217963 -3.1213629 -3.1213629 -3.1210686 -3.1210686 -3.1209258 -3.1209258 -3.1202049 -3.1202049 -0.5711829 -0.5711829 -0.0191615 -0.0191615 0.1290530 0.1290530 0.1455651 0.1455651 0.2208729 0.2208729 0.2247695 0.2247695 0.2953658 0.2953658 0.3465311 0.3465311 0.3997289 0.3997289 0.7291841 0.7291841 0.8067667 0.8067667 1.1773081 1.1773081 1.2558476 1.2558476 1.3447759 1.3447759 1.4671367 1.4671367 1.5518311 1.5518311 1.6716899 1.6716899 1.7289629 1.7289629 1.8786002 1.8786002 1.9175190 1.9175190 1.9700283 1.9700283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 629.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.06250 722 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718524 -3.5718524 -3.5629015 -3.5629015 -3.5584004 -3.5584004 -3.1217950 -3.1217950 -3.1213626 -3.1213626 -3.1210745 -3.1210745 -3.1209245 -3.1209245 -3.1202177 -3.1202177 -0.5711557 -0.5711557 -0.0186784 -0.0186784 0.1269579 0.1269579 0.1462345 0.1462345 0.2201842 0.2201842 0.2255718 0.2255718 0.2952928 0.2952928 0.3456670 0.3456670 0.4011336 0.4011336 0.7289365 0.7289365 0.8130966 0.8130966 1.1749087 1.1749087 1.2380196 1.2380196 1.3539824 1.3539824 1.4650643 1.4650643 1.5549107 1.5549107 1.6724027 1.6724027 1.7237236 1.7237236 1.8766228 1.8766228 1.9384192 1.9384192 1.9683031 1.9683031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 636.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.12500 723 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718523 -3.5718523 -3.5629016 -3.5629016 -3.5584006 -3.5584006 -3.1217965 -3.1217965 -3.1213596 -3.1213596 -3.1210873 -3.1210873 -3.1209285 -3.1209285 -3.1202294 -3.1202294 -0.5710787 -0.5710787 -0.0172677 -0.0172677 0.1216833 0.1216833 0.1474508 0.1474508 0.2187568 0.2187568 0.2273325 0.2273325 0.2950900 0.2950900 0.3434089 0.3434089 0.4047952 0.4047952 0.7299945 0.7299945 0.8301238 0.8301238 1.1618582 1.1618582 1.2086199 1.2086199 1.3589488 1.3589488 1.4654250 1.4654250 1.5631242 1.5631242 1.6733083 1.6733083 1.7111903 1.7111903 1.8900144 1.8900144 1.9628798 1.9628798 1.9768822 1.9768822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 631.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.18750 724 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718530 -3.5718530 -3.5629018 -3.5629018 -3.5584011 -3.5584011 -3.1217965 -3.1217965 -3.1213651 -3.1213651 -3.1210931 -3.1210931 -3.1209468 -3.1209468 -3.1202324 -3.1202324 -0.5709629 -0.5709629 -0.0150523 -0.0150523 0.1147040 0.1147040 0.1483587 0.1483587 0.2171280 0.2171280 0.2294957 0.2294957 0.2947799 0.2947799 0.3404336 0.3404336 0.4094922 0.4094922 0.7353274 0.7353274 0.8542393 0.8542393 1.1272500 1.1272500 1.1937190 1.1937190 1.3440827 1.3440827 1.4729329 1.4729329 1.5733757 1.5733757 1.6692473 1.6692473 1.7057716 1.7057716 1.9181434 1.9181434 1.9629730 1.9629730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 617.506 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.25000 725 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718523 -3.5718523 -3.5629011 -3.5629011 -3.5584004 -3.5584004 -3.1217884 -3.1217884 -3.1213623 -3.1213623 -3.1210897 -3.1210897 -3.1209415 -3.1209415 -3.1202191 -3.1202191 -0.5708257 -0.5708257 -0.0122464 -0.0122464 0.1070906 0.1070906 0.1487725 0.1487725 0.2155323 0.2155323 0.2317929 0.2317929 0.2944210 0.2944210 0.3373409 0.3373409 0.4141033 0.4141033 0.7466780 0.7466780 0.8819961 0.8819961 1.0834086 1.0834086 1.1853655 1.1853655 1.3181365 1.3181365 1.4803124 1.4803124 1.5802052 1.5802052 1.6596164 1.6596164 1.7193950 1.7193950 1.9329137 1.9329137 1.9809319 1.9809319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 613.292 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.31250 726 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718529 -3.5718529 -3.5629012 -3.5629012 -3.5584015 -3.5584015 -3.1217921 -3.1217921 -3.1213660 -3.1213660 -3.1210989 -3.1210989 -3.1209543 -3.1209543 -3.1202253 -3.1202253 -0.5706889 -0.5706889 -0.0091932 -0.0091932 0.0997428 0.0997428 0.1488031 0.1488031 0.2141286 0.2141286 0.2339513 0.2339513 0.2940397 0.2940397 0.3345227 0.3345227 0.4178916 0.4178916 0.7643568 0.7643568 0.9084106 0.9084106 1.0431321 1.0431321 1.1732432 1.1732432 1.2923601 1.2923601 1.4832323 1.4832323 1.5811944 1.5811944 1.6520691 1.6520691 1.7474950 1.7474950 1.9309427 1.9309427 1.9756942 1.9756942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 715.958 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.37500 727 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718521 -3.5718521 -3.5629009 -3.5629009 -3.5584012 -3.5584012 -3.1217924 -3.1217924 -3.1213427 -3.1213427 -3.1210896 -3.1210896 -3.1209358 -3.1209358 -3.1202168 -3.1202168 -0.5705728 -0.5705728 -0.0063565 -0.0063565 0.0935558 0.0935558 0.1486417 0.1486417 0.2130585 0.2130585 0.2357358 0.2357358 0.2937033 0.2937033 0.3322930 0.3322930 0.4205922 0.4205922 0.7873399 0.7873399 0.9211612 0.9211612 1.0204297 1.0204297 1.1531888 1.1531888 1.2740551 1.2740551 1.4824386 1.4824386 1.5797582 1.5797582 1.6473762 1.6473762 1.7829757 1.7829757 1.9246616 1.9246616 1.9583593 1.9583593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 636.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.43750 728 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5718526 -3.5718526 -3.5629011 -3.5629011 -3.5584019 -3.5584019 -3.1217909 -3.1217909 -3.1213609 -3.1213609 -3.1210935 -3.1210935 -3.1209496 -3.1209496 -3.1202333 -3.1202333 -0.5704953 -0.5704953 -0.0043074 -0.0043074 0.0893814 0.0893814 0.1484642 0.1484642 0.2123789 0.2123789 0.2369044 0.2369044 0.2934710 0.2934710 0.3308638 0.3308638 0.4221534 0.4221534 0.8121201 0.8121201 0.9086264 0.9086264 1.0268900 1.0268900 1.1284147 1.1284147 1.2647383 1.2647383 1.4804156 1.4804156 1.5786960 1.5786960 1.6445940 1.6445940 1.8177290 1.8177290 1.9120456 1.9120456 1.9457663 1.9457663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.50000 729 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5718525 -3.5718525 -3.5629017 -3.5629017 -3.5584025 -3.5584025 -3.1217911 -3.1217911 -3.1213577 -3.1213577 -3.1211031 -3.1211031 -3.1209585 -3.1209585 -3.1202349 -3.1202349 -0.5704682 -0.5704682 -0.0035529 -0.0035529 0.0879003 0.0879003 0.1483909 0.1483909 0.2121501 0.2121501 0.2373149 0.2373149 0.2933790 0.2933790 0.3303658 0.3303658 0.4226611 0.4226611 0.8260053 0.8260053 0.8958535 0.8958535 1.0372338 1.0372338 1.1144818 1.1144818 1.2620788 1.2620788 1.4794507 1.4794507 1.5783970 1.5783970 1.6436365 1.6436365 1.8358735 1.8358735 1.9011762 1.9011762 1.9422326 1.9422326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1488.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 496.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.164 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.00000 730 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5724126 -3.5711568 -3.5635758 -3.5623482 -3.5585386 -3.5582611 -3.1217946 -3.1217731 -3.1213693 -3.1212991 -3.1210588 -3.1210515 -3.1209157 -3.1209139 -3.1201975 -3.1201762 -0.5803485 -0.5644574 -0.0195019 -0.0117664 0.1091307 0.1393122 0.1398033 0.1560540 0.2158702 0.2167956 0.2235095 0.2314362 0.2855514 0.3037472 0.3535641 0.3584800 0.3927947 0.4025507 0.7155590 0.7489206 0.7824627 0.8359581 1.1840208 1.2151234 1.2255378 1.2420595 1.2633543 1.3644107 1.4473697 1.4874622 1.5153907 1.5418953 1.7058095 1.7184318 1.7669117 1.7670314 1.8375466 1.8679939 1.9311186 1.9473824 1.9682600 1.9803208 1.9956703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 483.407 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.06250 731 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724134 -3.5711567 -3.5635759 -3.5623482 -3.5585385 -3.5582631 -3.1217946 -3.1217745 -3.1213688 -3.1212989 -3.1210695 -3.1210634 -3.1209210 -3.1209186 -3.1202190 -3.1201954 -0.5801848 -0.5645783 -0.0192287 -0.0109703 0.1071038 0.1382755 0.1402456 0.1555087 0.2149486 0.2172613 0.2241699 0.2319062 0.2854937 0.3037456 0.3532186 0.3565029 0.3940791 0.4040766 0.7186848 0.7466108 0.7865885 0.8432621 1.1713206 1.2012081 1.2222552 1.2549100 1.2635097 1.3519173 1.4374917 1.4851885 1.5152677 1.5737285 1.6977920 1.7148689 1.7664393 1.7679893 1.8302217 1.8660004 1.9343546 1.9571345 1.9817097 1.9844579 1.9970251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 503.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.12500 732 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724125 -3.5711582 -3.5635758 -3.5623482 -3.5585405 -3.5582629 -3.1217962 -3.1217712 -3.1213680 -3.1212973 -3.1210763 -3.1210734 -3.1209296 -3.1209210 -3.1202327 -3.1202174 -0.5797025 -0.5649383 -0.0184315 -0.0086260 0.1019010 0.1339060 0.1423417 0.1540020 0.2129902 0.2185628 0.2254298 0.2331710 0.2853315 0.3037343 0.3516061 0.3522576 0.3970801 0.4083119 0.7267006 0.7440111 0.7987286 0.8618895 1.1313994 1.1969863 1.2118518 1.2579898 1.2639547 1.3167257 1.4492484 1.4514428 1.5463710 1.6146162 1.6899101 1.7012616 1.7647496 1.7669417 1.8133246 1.8785074 1.9349009 1.9636248 1.9741533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 491.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.18750 733 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724131 -3.5711573 -3.5635768 -3.5623480 -3.5585392 -3.5582638 -3.1218034 -3.1217703 -3.1213703 -3.1212911 -3.1210732 -3.1210668 -3.1209487 -3.1209269 -3.1202307 -3.1202023 -0.5789302 -0.5655274 -0.0171868 -0.0048799 0.0950598 0.1272539 0.1444941 0.1519138 0.2109280 0.2203793 0.2266083 0.2348890 0.2850648 0.3037289 0.3455285 0.3508685 0.4004213 0.4143419 0.7326746 0.7523591 0.8182142 0.8863589 1.0845889 1.1916936 1.1931647 1.2430257 1.2646237 1.2821510 1.4198667 1.4819016 1.5520866 1.6518267 1.6702884 1.7234033 1.7550655 1.7613778 1.7941962 1.9042233 1.9437219 1.9453281 1.9887795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.37500 0.25000 734 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724131 -3.5711574 -3.5635789 -3.5623484 -3.5585387 -3.5582642 -3.1218027 -3.1217782 -3.1213726 -3.1213237 -3.1211105 -3.1210950 -3.1209525 -3.1209260 -3.1202190 -3.1201990 -0.5779151 -0.5663254 -0.0156313 -0.0000049 0.0878159 0.1191130 0.1458959 0.1499114 0.2091352 0.2223599 0.2275027 0.2366998 0.2847187 0.3037182 0.3395207 0.3492975 0.4033841 0.4209149 0.7374676 0.7728472 0.8440590 0.9112498 1.0393998 1.1658328 1.1675867 1.2306326 1.2566659 1.2654310 1.3989152 1.4993087 1.5512893 1.6601095 1.6811156 1.7372358 1.7567243 1.7653610 1.7771180 1.9082187 1.9355915 1.9870393 1.9965036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 505.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.31250 735 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724137 -3.5711576 -3.5635780 -3.5623497 -3.5585390 -3.5582644 -3.1218043 -3.1217797 -3.1213724 -3.1213526 -3.1211065 -3.1211043 -3.1209487 -3.1209287 -3.1202255 -3.1202124 -0.5767257 -0.5672980 -0.0139638 0.0055287 0.0810953 0.1104499 0.1454746 0.1493195 0.2077207 0.2242094 0.2280972 0.2383625 0.2843399 0.3037123 0.3343668 0.3477919 0.4056990 0.4268713 0.7474302 0.7990486 0.8750207 0.9262052 1.0046443 1.1304768 1.1314029 1.2225163 1.2410928 1.2662638 1.3857763 1.4789776 1.5772437 1.6617159 1.6985128 1.7194678 1.7515050 1.7660981 1.8085799 1.9015826 1.9326792 1.9949566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 497.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.37500 736 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724138 -3.5711557 -3.5635781 -3.5623495 -3.5585388 -3.5582647 -3.1217952 -3.1217721 -3.1213699 -3.1213526 -3.1210971 -3.1210959 -3.1209427 -3.1209341 -3.1202247 -3.1202213 -0.5754644 -0.5683742 -0.0124456 0.0109594 0.0756557 0.1024603 0.1439709 0.1497622 0.2067322 0.2256956 0.2284554 0.2397053 0.2839930 0.3037036 0.3304763 0.3465587 0.4073257 0.4314142 0.7632189 0.8276689 0.9094231 0.9137703 0.9922035 1.0930302 1.1018917 1.1979978 1.2447793 1.2669929 1.3784442 1.4516104 1.6033644 1.6726791 1.7040312 1.7057833 1.7436899 1.7657469 1.8370119 1.9011691 1.9316947 1.9847934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.43750 737 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724148 -3.5711555 -3.5635777 -3.5623501 -3.5585405 -3.5582646 -3.1217902 -3.1217647 -3.1213641 -3.1213536 -3.1210935 -3.1210827 -3.1209672 -3.1209391 -3.1202387 -3.1202262 -0.5743285 -0.5693874 -0.0113678 0.0151330 0.0721056 0.0966126 0.1428068 0.1501373 0.2061475 0.2266567 0.2286243 0.2405706 0.2837421 0.3036857 0.3280874 0.3457547 0.4082717 0.4341750 0.7818566 0.8530685 0.8877423 0.9437688 0.9835102 1.0556920 1.0961954 1.1721205 1.2507940 1.2674919 1.3749040 1.4313020 1.6192499 1.6779273 1.7038958 1.7074805 1.7370439 1.7693503 1.8379171 1.9203203 1.9305631 1.9681976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.50000 738 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5724136 -3.5711555 -3.5635778 -3.5623502 -3.5585405 -3.5582633 -3.1217906 -3.1217652 -3.1213636 -3.1213530 -3.1210840 -3.1210832 -3.1209400 -3.1209398 -3.1202394 -3.1202107 -0.5737936 -0.5698787 -0.0109741 0.0167399 0.0708702 0.0944256 0.1423906 0.1502669 0.2059561 0.2269949 0.2286740 0.2408813 0.2836468 0.3036856 0.3272778 0.3454753 0.4085855 0.4350963 0.7923262 0.8615318 0.8772818 0.9633269 0.9758376 1.0350457 1.1013381 1.1586384 1.2533940 1.2676703 1.3738760 1.4238114 1.6247770 1.6755552 1.7033475 1.7146434 1.7346089 1.7710050 1.8330863 1.9299981 1.9417391 1.9502363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 496.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.305 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.00000 739 MATRIX SIZE 530 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724165 -3.5715671 -3.5631833 -3.5623522 -3.5584930 -3.5583058 -3.1217900 -3.1217771 -3.1213601 -3.1212995 -3.1210635 -3.1210613 -3.1209197 -3.1209163 -3.1201998 -3.1201809 -0.5755871 -0.5647392 -0.0233116 -0.0181269 0.1200451 0.1399608 0.1420057 0.1558511 0.2131233 0.2195998 0.2237764 0.2286685 0.2874305 0.3039860 0.3438061 0.3490572 0.3933279 0.4001162 0.7106105 0.7338692 0.7811187 0.8180366 1.2096192 1.2321222 1.2473526 1.2837756 1.2839574 1.3719926 1.4362747 1.4747517 1.5226457 1.5481324 1.6855168 1.7065155 1.7323890 1.7739486 1.8812807 1.8834404 1.9171390 1.9347069 1.9624662 1.9811593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 533 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 533 128 allocate hpanel 0.5 MB dimensions 533 128 allocate spanelus 0.5 MB dimensions 533 128 allocate slen 0.5 MB dimensions 533 128 allocate x2 0.5 MB dimensions 533 128 allocate legendre 6.8 MB dimensions 533 13 128 allocate al,bl (row) 0.2 MB dimensions 533 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 533 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2523.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1682.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 492.421 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.06250 740 MATRIX SIZE 533 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724171 -3.5715675 -3.5631833 -3.5623528 -3.5584932 -3.5583058 -3.1217921 -3.1217799 -3.1213621 -3.1213119 -3.1210662 -3.1210644 -3.1209230 -3.1209197 -3.1202008 -3.1201846 -0.5754685 -0.5648154 -0.0228956 -0.0173517 0.1177578 0.1391541 0.1421582 0.1554849 0.2135966 0.2183258 0.2248568 0.2288184 0.2873462 0.3039653 0.3432910 0.3474390 0.3945000 0.4015144 0.7134775 0.7328411 0.7854363 0.8248900 1.1945747 1.2214460 1.2497333 1.2691678 1.2981323 1.3590254 1.4352525 1.4873373 1.5081510 1.5741985 1.6802513 1.7072735 1.7306650 1.7736403 1.8741372 1.8798961 1.9144213 1.9528029 1.9735417 1.9815119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.12500 741 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724172 -3.5715686 -3.5631831 -3.5623528 -3.5584941 -3.5583070 -3.1217931 -3.1217796 -3.1213655 -3.1213116 -3.1210870 -3.1210753 -3.1209324 -3.1209234 -3.1202254 -3.1202102 -0.5751199 -0.5650430 -0.0216797 -0.0150697 0.1120736 0.1346074 0.1440880 0.1544078 0.2146631 0.2162120 0.2266381 0.2292442 0.2870980 0.3039107 0.3417848 0.3434150 0.3973628 0.4053230 0.7208183 0.7333686 0.7980763 0.8429367 1.1527125 1.2152145 1.2316312 1.2622887 1.2979846 1.3330156 1.4529317 1.4679425 1.5291157 1.6079329 1.6761881 1.7057154 1.7259608 1.7710354 1.8588626 1.8848021 1.9199889 1.9661075 1.9762348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 494.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.18750 742 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724175 -3.5715681 -3.5631835 -3.5623527 -3.5584935 -3.5583067 -3.1217959 -3.1217818 -3.1213668 -3.1213116 -3.1210897 -3.1210838 -3.1209423 -3.1209227 -3.1202369 -3.1202028 -0.5745633 -0.5654179 -0.0197648 -0.0114313 0.1046843 0.1275128 0.1461771 0.1527878 0.2133785 0.2168855 0.2277926 0.2303547 0.2866913 0.3038375 0.3378669 0.3400944 0.4007564 0.4105726 0.7276424 0.7440941 0.8182021 0.8678076 1.1039543 1.1933827 1.2065709 1.2521578 1.2876320 1.3138558 1.4422756 1.4879569 1.5387087 1.6374995 1.6728148 1.7177952 1.7234638 1.7615065 1.8414367 1.8980773 1.9432978 1.9624684 1.9836095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 497.114 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.25000 743 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724179 -3.5715681 -3.5631843 -3.5623527 -3.5584932 -3.5583078 -3.1217996 -3.1217808 -3.1213569 -3.1213123 -3.1211101 -3.1210978 -3.1209570 -3.1209270 -3.1202141 -3.1201990 -0.5738354 -0.5659312 -0.0173390 -0.0067189 0.0967615 0.1189737 0.1477652 0.1509638 0.2113934 0.2185731 0.2279606 0.2322982 0.2861511 0.3037573 0.3327460 0.3377336 0.4038798 0.4160945 0.7362376 0.7645444 0.8446391 0.8954674 1.0553868 1.1500596 1.1812985 1.2365117 1.2786428 1.3034634 1.4284614 1.4996862 1.5502567 1.6587090 1.6689784 1.7203072 1.7473192 1.7529259 1.8262961 1.9056434 1.9560036 1.9777395 1.9979015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 503.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.31250 744 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724176 -3.5715668 -3.5631835 -3.5623530 -3.5584937 -3.5583080 -3.1217963 -3.1217783 -3.1213522 -3.1213049 -3.1211084 -3.1210886 -3.1209450 -3.1209372 -3.1202178 -3.1202072 -0.5729884 -0.5665634 -0.0146919 -0.0014080 0.0892486 0.1100427 0.1481862 0.1498585 0.2098184 0.2199008 0.2279066 0.2343279 0.2855517 0.3036770 0.3283333 0.3354882 0.4063874 0.4209252 0.7505718 0.7904990 0.8758904 0.9196353 1.0125459 1.1060007 1.1459911 1.2127291 1.2755107 1.2995546 1.4202671 1.4848553 1.5766695 1.6656116 1.6736877 1.7189522 1.7423934 1.7803536 1.8195585 1.9082958 1.9533475 1.9799268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.37500 745 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724186 -3.5715663 -3.5631840 -3.5623527 -3.5584936 -3.5583084 -3.1217930 -3.1217767 -3.1213510 -3.1213257 -3.1211073 -3.1210929 -3.1209526 -3.1209353 -3.1202192 -3.1202133 -0.5720965 -0.5672728 -0.0122345 0.0037437 0.0830224 0.1019327 0.1470339 0.1502136 0.2087212 0.2206327 0.2279956 0.2360275 0.2849829 0.3036151 0.3250319 0.3336137 0.4081587 0.4244888 0.7705516 0.8192793 0.9087438 0.9243838 0.9877938 1.0708528 1.1080074 1.1817486 1.2775772 1.2982626 1.4161081 1.4662055 1.5985650 1.6687978 1.6761038 1.7209714 1.7410313 1.7862305 1.8335077 1.9127589 1.9478590 1.9726154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 509.238 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.43750 746 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724185 -3.5715667 -3.5631848 -3.5623530 -3.5584948 -3.5583080 -3.1217900 -3.1217766 -3.1213508 -3.1213398 -3.1211044 -3.1210919 -3.1209591 -3.1209433 -3.1202316 -3.1202204 -0.5712982 -0.5679494 -0.0104573 0.0076532 0.0788829 0.0960825 0.1460684 0.1505686 0.2080859 0.2208792 0.2281953 0.2371518 0.2845723 0.3035689 0.3230230 0.3323696 0.4092140 0.4266128 0.7929209 0.8455709 0.9005134 0.9410091 0.9811853 1.0487098 1.0841442 1.1496936 1.2809424 1.2976395 1.4145083 1.4523709 1.6114511 1.6646687 1.6817630 1.7239174 1.7442185 1.7810375 1.8501679 1.9227902 1.9413006 1.9609559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 506.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.50000 747 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724178 -3.5715663 -3.5631848 -3.5623529 -3.5584950 -3.5583069 -3.1217880 -3.1217748 -3.1213458 -3.1213432 -3.1210930 -3.1210925 -3.1209433 -3.1209393 -3.1202313 -3.1202062 -0.5709227 -0.5682813 -0.0098022 0.0091420 0.0774294 0.0939157 0.1457239 0.1506888 0.2078812 0.2209253 0.2283022 0.2375517 0.2844215 0.3035508 0.3223465 0.3319337 0.4095532 0.4273132 0.8055060 0.8564077 0.8883663 0.9479505 0.9870843 1.0303602 1.0872878 1.1313060 1.2825238 1.2973600 1.4142122 1.4472462 1.6157980 1.6620331 1.6842449 1.7251208 1.7468114 1.7781384 1.8562748 1.9339242 1.9346858 1.9531284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 501.896 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.385 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.00000 748 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723319 -3.5719038 -3.5628603 -3.5624411 -3.5584461 -3.5583517 -3.1217885 -3.1217813 -3.1213593 -3.1213224 -3.1210694 -3.1210661 -3.1209212 -3.1209207 -3.1202005 -3.1201887 -0.5714895 -0.5659859 -0.0252526 -0.0226604 0.1296479 0.1392854 0.1443349 0.1525201 0.2124961 0.2185271 0.2243203 0.2299547 0.2915376 0.3022225 0.3371831 0.3412855 0.3946373 0.3980723 0.7101600 0.7221200 0.7843255 0.8031708 1.2267956 1.2392371 1.2625280 1.2845156 1.3293625 1.3813285 1.4319533 1.4635165 1.5384922 1.5509221 1.6572624 1.6691315 1.7358180 1.7639213 1.8861078 1.8944616 1.9301891 1.9376526 1.9710346 1.9766346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 495.198 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.06250 749 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723326 -3.5719041 -3.5628603 -3.5624410 -3.5584463 -3.5583517 -3.1217895 -3.1217859 -3.1213611 -3.1213229 -3.1210711 -3.1210702 -3.1209247 -3.1209234 -3.1202020 -3.1201879 -0.5714189 -0.5660144 -0.0247165 -0.0219414 0.1271433 0.1377915 0.1449048 0.1526259 0.2129116 0.2182812 0.2244244 0.2298583 0.2914425 0.3021650 0.3364713 0.3400270 0.3957961 0.3993604 0.7123660 0.7223103 0.7891509 0.8093868 1.2150784 1.2307742 1.2585250 1.2686250 1.3371740 1.3740718 1.4382395 1.4707954 1.5274856 1.5692215 1.6557945 1.6716352 1.7345104 1.7634721 1.8822163 1.8892651 1.9289469 1.9555558 1.9752138 1.9840595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.12500 750 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723330 -3.5719044 -3.5628602 -3.5624410 -3.5584470 -3.5583526 -3.1217909 -3.1217872 -3.1213627 -3.1213224 -3.1210932 -3.1210827 -3.1209305 -3.1209237 -3.1202226 -3.1202117 -0.5712123 -0.5661006 -0.0231470 -0.0198311 0.1211906 0.1327976 0.1464993 0.1525528 0.2139446 0.2173605 0.2250640 0.2295841 0.2911549 0.3020025 0.3345141 0.3368018 0.3987208 0.4027940 0.7185530 0.7252377 0.8030345 0.8262799 1.1750461 1.2147455 1.2368124 1.2562982 1.3356431 1.3584161 1.4591038 1.4750290 1.5303308 1.5909943 1.6556717 1.6780829 1.7289650 1.7607524 1.8833154 1.8906667 1.9274529 1.9692281 1.9823344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.18750 751 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723329 -3.5719045 -3.5628603 -3.5624410 -3.5584468 -3.5583525 -3.1217947 -3.1217901 -3.1213645 -3.1213195 -3.1211066 -3.1210879 -3.1209328 -3.1209247 -3.1202370 -3.1202063 -0.5708856 -0.5662468 -0.0206672 -0.0164761 0.1135091 0.1253576 0.1480598 0.1520187 0.2148008 0.2161621 0.2263134 0.2293670 0.2906783 0.3017650 0.3316002 0.3328448 0.4023426 0.4073616 0.7268340 0.7360758 0.8245618 0.8505441 1.1260128 1.1734789 1.2201587 1.2449911 1.3221616 1.3408040 1.4674969 1.4897523 1.5411603 1.6082635 1.6610603 1.6845928 1.7275265 1.7542815 1.8860257 1.9034296 1.9402889 1.9742739 1.9860107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1957.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.25000 752 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723327 -3.5719043 -3.5628607 -3.5624409 -3.5584463 -3.5583530 -3.1217939 -3.1217905 -3.1213664 -3.1213197 -3.1211068 -3.1210996 -3.1209553 -3.1209223 -3.1202206 -3.1202036 -0.5704633 -0.5664552 -0.0175052 -0.0121563 0.1051433 0.1166568 0.1491985 0.1511521 0.2135979 0.2164845 0.2274220 0.2299500 0.2900245 0.3014761 0.3278803 0.3294034 0.4057736 0.4119894 0.7391794 0.7546829 0.8520074 0.8790476 1.0760645 1.1251540 1.1965140 1.2257329 1.3092556 1.3266698 1.4640324 1.5058225 1.5522048 1.6197001 1.6675938 1.6861643 1.7410954 1.7514301 1.8815109 1.9169274 1.9636048 1.9787129 1.9919044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.31250 753 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723336 -3.5719040 -3.5628605 -3.5624411 -3.5584471 -3.5583539 -3.1217963 -3.1217843 -3.1213637 -3.1213238 -3.1211102 -3.1210978 -3.1209519 -3.1209439 -3.1202244 -3.1202127 -0.5699806 -0.5667250 -0.0140239 -0.0073306 0.0970303 0.1077696 0.1497813 0.1503292 0.2120305 0.2166772 0.2280951 0.2314701 0.2892809 0.3011586 0.3243502 0.3265280 0.4085661 0.4159070 0.7574467 0.7789588 0.8831978 0.9076319 1.0298103 1.0786914 1.1625161 1.1971496 1.3026479 1.3185501 1.4622423 1.5042818 1.5674472 1.6246416 1.6705031 1.6857476 1.7527146 1.7692665 1.8769769 1.9236864 1.9647055 1.9708855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.37500 754 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723342 -3.5719036 -3.5628604 -3.5624410 -3.5584473 -3.5583542 -3.1217970 -3.1217903 -3.1213650 -3.1213251 -3.1211165 -3.1211006 -3.1209524 -3.1209447 -3.1202277 -3.1202181 -0.5694832 -0.5670412 -0.0107530 -0.0027039 0.0901542 0.0998673 0.1491840 0.1504896 0.2108191 0.2163886 0.2287844 0.2330362 0.2885589 0.3008651 0.3216559 0.3242419 0.4105578 0.4187453 0.7809235 0.8069513 0.9129239 0.9260691 0.9961476 1.0424373 1.1237247 1.1620607 1.3012254 1.3146361 1.4620915 1.4953919 1.5809389 1.6237465 1.6713152 1.6858716 1.7644179 1.7911669 1.8776890 1.9268088 1.9546786 1.9664179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.43750 755 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5723335 -3.5719039 -3.5628595 -3.5624413 -3.5584482 -3.5583535 -3.1217970 -3.1217875 -3.1213479 -3.1213253 -3.1211079 -3.1210986 -3.1209536 -3.1209463 -3.1202307 -3.1202162 -0.5690470 -0.5673561 -0.0083578 0.0007583 0.0854960 0.0942716 0.1486056 0.1506937 0.2100813 0.2160008 0.2293594 0.2341364 0.2880293 0.3006440 0.3200097 0.3227651 0.4117367 0.4204204 0.8061017 0.8341598 0.9114649 0.9329661 0.9911803 1.0312382 1.0891458 1.1262704 1.3020226 1.3127529 1.4630127 1.4870641 1.5899763 1.6201340 1.6716537 1.6862354 1.7764007 1.8023254 1.8845917 1.9309837 1.9444176 1.9629431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.50000 756 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723333 -3.5719050 -3.5628594 -3.5624422 -3.5584489 -3.5583535 -3.1217958 -3.1217945 -3.1213521 -3.1213392 -3.1211125 -3.1210951 -3.1209624 -3.1209455 -3.1202308 -3.1202296 -0.5688458 -0.5675152 -0.0074699 0.0020640 0.0838408 0.0922206 0.1483967 0.1507576 0.2098339 0.2158270 0.2295779 0.2345236 0.2878346 0.3005518 0.3194665 0.3222535 0.4121365 0.4209650 0.8201206 0.8474562 0.8994990 0.9289887 1.0044219 1.0285999 1.0786000 1.1049475 1.3026403 1.3121111 1.4637228 1.4835866 1.5934388 1.6180561 1.6717895 1.6863691 1.7817481 1.8045443 1.8895177 1.9363123 1.9368769 1.9609343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 1092.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.00000 757 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5721612 -3.5721612 -3.5626121 -3.5626121 -3.5583993 -3.5583993 -3.1217938 -3.1217938 -3.1213615 -3.1213615 -3.1210795 -3.1210795 -3.1209271 -3.1209271 -3.1202049 -3.1202049 -0.5682485 -0.5682485 -0.0250684 -0.0250684 0.1363357 0.1363357 0.1478353 0.1478353 0.2145007 0.2145007 0.2283144 0.2283144 0.2973532 0.2973532 0.3365989 0.3365989 0.3962580 0.3962580 0.7140891 0.7140891 0.7917985 0.7917985 1.2373248 1.2373248 1.2751753 1.2751753 1.3637661 1.3637661 1.4489594 1.4489594 1.5496954 1.5496954 1.6469255 1.6469255 1.7483984 1.7483984 1.8891414 1.8891414 1.9402414 1.9402414 1.9790453 1.9790453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 634.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.06250 758 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721601 -3.5721601 -3.5626119 -3.5626119 -3.5583986 -3.5583986 -3.1217892 -3.1217892 -3.1213572 -3.1213572 -3.1210675 -3.1210675 -3.1209220 -3.1209220 -3.1202007 -3.1202007 -0.5682272 -0.5682272 -0.0244304 -0.0244304 0.1340329 0.1340329 0.1484865 0.1484865 0.2147651 0.2147651 0.2280947 0.2280947 0.2972695 0.2972695 0.3356521 0.3356521 0.3974674 0.3974674 0.7153774 0.7153774 0.7973015 0.7973015 1.2296175 1.2296175 1.2616506 1.2616506 1.3671680 1.3671680 1.4529587 1.4529587 1.5522952 1.5522952 1.6491778 1.6491778 1.7478698 1.7478698 1.8848508 1.8848508 1.9481094 1.9481094 1.9872326 1.9872326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.12500 759 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721604 -3.5721604 -3.5626119 -3.5626119 -3.5583994 -3.5583994 -3.1217907 -3.1217907 -3.1213565 -3.1213565 -3.1210882 -3.1210882 -3.1209253 -3.1209253 -3.1202268 -3.1202268 -0.5681672 -0.5681672 -0.0225625 -0.0225625 0.1283083 0.1283083 0.1495093 0.1495093 0.2153091 0.2153091 0.2276440 0.2276440 0.2970089 0.2970089 0.3331421 0.3331421 0.4005966 0.4005966 0.7201189 0.7201189 0.8127198 0.8127198 1.1970831 1.1970831 1.2466595 1.2466595 1.3608439 1.3608439 1.4672539 1.4672539 1.5593725 1.5593725 1.6550184 1.6550184 1.7446413 1.7446413 1.8882020 1.8882020 1.9531179 1.9531179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.18750 760 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721605 -3.5721605 -3.5626113 -3.5626113 -3.5583992 -3.5583992 -3.1217906 -3.1217906 -3.1213400 -3.1213400 -3.1211012 -3.1211012 -3.1209279 -3.1209279 -3.1202197 -3.1202197 -0.5680770 -0.5680770 -0.0196020 -0.0196020 0.1206170 0.1206170 0.1501666 0.1501666 0.2155973 0.2155973 0.2275139 0.2275139 0.2965885 0.2965885 0.3298023 0.3298023 0.4046132 0.4046132 0.7299072 0.7299072 0.8357710 0.8357710 1.1496985 1.1496985 1.2333426 1.2333426 1.3435531 1.3435531 1.4842022 1.4842022 1.5687485 1.5687485 1.6626791 1.6626791 1.7406974 1.7406974 1.9047644 1.9047644 1.9563315 1.9563315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.25000 761 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721612 -3.5721612 -3.5626114 -3.5626114 -3.5583996 -3.5583996 -3.1217915 -3.1217915 -3.1213460 -3.1213460 -3.1211071 -3.1211071 -3.1209426 -3.1209426 -3.1202136 -3.1202136 -0.5679705 -0.5679705 -0.0158108 -0.0158108 0.1119824 0.1119824 0.1504189 0.1504189 0.2151874 0.2151874 0.2281138 0.2281138 0.2960246 0.2960246 0.3263191 0.3263191 0.4085410 0.4085410 0.7456710 0.7456710 0.8640416 0.8640416 1.0997751 1.0997751 1.2116669 1.2116669 1.3274453 1.3274453 1.4956581 1.4956581 1.5764173 1.5764173 1.6690694 1.6690694 1.7445989 1.7445989 1.9192116 1.9192116 1.9624188 1.9624188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.31250 762 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721608 -3.5721608 -3.5626109 -3.5626109 -3.5584002 -3.5584002 -3.1217850 -3.1217850 -3.1213460 -3.1213460 -3.1211041 -3.1211041 -3.1209495 -3.1209495 -3.1202198 -3.1202198 -0.5678638 -0.5678638 -0.0116056 -0.0116056 0.1033951 0.1033951 0.1504052 0.1504052 0.2142508 0.2142508 0.2292829 0.2292829 0.2953790 0.2953790 0.3232180 0.3232180 0.4117888 0.4117888 0.7673012 0.7673012 0.8945405 0.8945405 1.0526535 1.0526535 1.1799117 1.1799117 1.3181101 1.3181101 1.5011478 1.5011478 1.5799659 1.5799659 1.6713327 1.6713327 1.7602236 1.7602236 1.9252350 1.9252350 1.9570043 1.9570043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.37500 763 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721607 -3.5721607 -3.5626101 -3.5626101 -3.5584003 -3.5584003 -3.1217835 -3.1217835 -3.1213271 -3.1213271 -3.1210980 -3.1210980 -3.1209477 -3.1209477 -3.1202180 -3.1202180 -0.5677734 -0.5677734 -0.0076147 -0.0076147 0.0959381 0.0959381 0.1502754 0.1502754 0.2132508 0.2132508 0.2305283 0.2305283 0.2947468 0.2947468 0.3208317 0.3208317 0.4141203 0.4141203 0.7934875 0.7934875 0.9200547 0.9200547 1.0163227 1.0163227 1.1422183 1.1422183 1.3142090 1.3142090 1.5027504 1.5027504 1.5806426 1.5806426 1.6710354 1.6710354 1.7806640 1.7806640 1.9277167 1.9277167 1.9490030 1.9490030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 692.093 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.43750 764 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5721608 -3.5721608 -3.5626106 -3.5626106 -3.5584001 -3.5584001 -3.1217946 -3.1217946 -3.1213285 -3.1213285 -3.1210989 -3.1210989 -3.1209341 -3.1209341 -3.1202143 -3.1202143 -0.5677132 -0.5677132 -0.0046630 -0.0046630 0.0907699 0.0907699 0.1501421 0.1501421 0.2125306 0.2125306 0.2314418 0.2314418 0.2942636 0.2942636 0.3193398 0.3193398 0.4154981 0.4154981 0.8203583 0.8203583 0.9222817 0.9222817 1.0097010 1.0097010 1.1052266 1.1052266 1.3129958 1.3129958 1.5026022 1.5026022 1.5804371 1.5804371 1.6703350 1.6703350 1.7967830 1.7967830 1.9254084 1.9254084 1.9492073 1.9492073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 707.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.50000 765 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5721617 -3.5721617 -3.5626107 -3.5626107 -3.5584010 -3.5584010 -3.1217981 -3.1217981 -3.1213324 -3.1213324 -3.1211117 -3.1211117 -3.1209560 -3.1209560 -3.1202277 -3.1202277 -0.5676924 -0.5676924 -0.0035602 -0.0035602 0.0889042 0.0889042 0.1500879 0.1500879 0.2122670 0.2122670 0.2317670 0.2317670 0.2940850 0.2940850 0.3188365 0.3188365 0.4159471 0.4159471 0.8347462 0.8347462 0.9127764 0.9127764 1.0199055 1.0199055 1.0851220 1.0851220 1.3127685 1.3127685 1.5023381 1.5023381 1.5802975 1.5802975 1.6700451 1.6700451 1.8027823 1.8027823 1.9232984 1.9232984 1.9513948 1.9513948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2126.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 522.375 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.00000 766 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5724963 -3.5719213 -3.5628461 -3.5622839 -3.5584618 -3.5583345 -3.1217865 -3.1217794 -3.1213621 -3.1213013 -3.1210711 -3.1210708 -3.1209192 -3.1209145 -3.1201968 -3.1201765 -0.5715983 -0.5641924 -0.0273055 -0.0238054 0.1298937 0.1419205 0.1437252 0.1565026 0.2082964 0.2171665 0.2247167 0.2332207 0.2894865 0.3049057 0.3341690 0.3396008 0.3925052 0.3975137 0.7036122 0.7199952 0.7762936 0.8019509 1.2473216 1.2618239 1.2792949 1.3048583 1.3159179 1.3611128 1.4414883 1.4610096 1.5140639 1.5539640 1.6526725 1.6885218 1.7266159 1.7742548 1.8940981 1.9069621 1.9262549 1.9515150 1.9543907 1.9734007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 557.662 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.06250 767 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724960 -3.5719220 -3.5628462 -3.5622839 -3.5584624 -3.5583352 -3.1217886 -3.1217762 -3.1213575 -3.1213004 -3.1210786 -3.1210683 -3.1209246 -3.1209198 -3.1202013 -3.1201822 -0.5715129 -0.5642408 -0.0267527 -0.0230010 0.1271837 0.1419363 0.1432625 0.1561202 0.2089050 0.2170582 0.2245594 0.2331131 0.2893396 0.3049028 0.3334832 0.3381664 0.3935670 0.3987701 0.7068140 0.7204236 0.7803932 0.8081295 1.2216821 1.2629186 1.2708309 1.3039565 1.3184265 1.3488875 1.4395772 1.4870893 1.4990154 1.5720442 1.6507071 1.6886579 1.7288075 1.7755598 1.8892077 1.9051580 1.9167664 1.9551314 1.9576980 1.9936036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2199.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.12500 768 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724962 -3.5719219 -3.5628461 -3.5622839 -3.5584635 -3.5583363 -3.1217883 -3.1217769 -3.1213579 -3.1212997 -3.1210969 -3.1210876 -3.1209265 -3.1209224 -3.1202320 -3.1202137 -0.5712626 -0.5643851 -0.0251336 -0.0206392 0.1209417 0.1368875 0.1455892 0.1550881 0.2105159 0.2163926 0.2246474 0.2326671 0.2889071 0.3048917 0.3315805 0.3344840 0.3962139 0.4021337 0.7149159 0.7246054 0.7924860 0.8249752 1.1757905 1.2471181 1.2488115 1.2916559 1.3229473 1.3261587 1.4643354 1.4783467 1.5149555 1.6010876 1.6518815 1.6889166 1.7308227 1.7793334 1.8827855 1.8982607 1.9115598 1.9612229 1.9628434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1268.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 350.054 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.41667 0.18750 769 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724958 -3.5719218 -3.5628458 -3.5622836 -3.5584627 -3.5583355 -3.1217848 -3.1217754 -3.1213596 -3.1212977 -3.1210952 -3.1210789 -3.1209284 -3.1209165 -3.1202430 -3.1201952 -0.5708642 -0.5646239 -0.0225733 -0.0168720 0.1129927 0.1293594 0.1476122 0.1536550 0.2126835 0.2149198 0.2255215 0.2318235 0.2882065 0.3048837 0.3288563 0.3298216 0.3994764 0.4066487 0.7239627 0.7386824 0.8120001 0.8492807 1.1247106 1.2080379 1.2169838 1.2707824 1.3141422 1.3271529 1.4627603 1.4958206 1.5291214 1.6281796 1.6592197 1.6888871 1.7388021 1.7782651 1.8784880 1.8842451 1.9325537 1.9646557 1.9737237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1407.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 349.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.41667 0.25000 770 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724980 -3.5719210 -3.5628472 -3.5622834 -3.5584619 -3.5583372 -3.1217952 -3.1217792 -3.1213655 -3.1212973 -3.1211136 -3.1211007 -3.1209508 -3.1209247 -3.1202188 -3.1201947 -0.5703454 -0.5649553 -0.0193013 -0.0119930 0.1043348 0.1203323 0.1491133 0.1520910 0.2131097 0.2149487 0.2265042 0.2310562 0.2872743 0.3048746 0.3252443 0.3257590 0.4025692 0.4112846 0.7365852 0.7608711 0.8380855 0.8780142 1.0734052 1.1590851 1.1781349 1.2406354 1.3128845 1.3307384 1.4526181 1.5034244 1.5521698 1.6499523 1.6636271 1.6881261 1.7610587 1.7689723 1.8599961 1.8964783 1.9515684 1.9676890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 347.980 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.41667 0.31250 771 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724980 -3.5719215 -3.5628471 -3.5622836 -3.5584625 -3.5583376 -3.1217975 -3.1217844 -3.1213659 -3.1212955 -3.1211225 -3.1211147 -3.1209590 -3.1209273 -3.1202235 -3.1202001 -0.5697456 -0.5653679 -0.0156908 -0.0064910 0.0959123 0.1109233 0.1500252 0.1507551 0.2114635 0.2169803 0.2263122 0.2314289 0.2862389 0.3048640 0.3214497 0.3227512 0.4051260 0.4152366 0.7550220 0.7880173 0.8696870 0.9072802 1.0254457 1.1109460 1.1350285 1.2037466 1.3164345 1.3337154 1.4465598 1.4930181 1.5816348 1.6654803 1.6658158 1.6866577 1.7552215 1.7894866 1.8441383 1.9159361 1.9600945 1.9633449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.37500 772 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724979 -3.5719208 -3.5628469 -3.5622840 -3.5584632 -3.5583380 -3.1217983 -3.1217834 -3.1213642 -3.1212916 -3.1211187 -3.1211041 -3.1209510 -3.1209496 -3.1202270 -3.1202080 -0.5691178 -0.5658364 -0.0122857 -0.0011511 0.0887320 0.1024176 0.1493055 0.1509566 0.2102418 0.2185695 0.2252439 0.2325946 0.2852754 0.3048414 0.3187118 0.3202388 0.4069789 0.4181224 0.7786335 0.8174860 0.9054861 0.9266249 0.9882425 1.0719511 1.0902638 1.1638290 1.3213297 1.3360084 1.4431995 1.4804289 1.6044957 1.6691938 1.6748426 1.6854878 1.7420367 1.8144467 1.8319735 1.9346508 1.9560094 1.9669967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.43750 773 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724985 -3.5719217 -3.5628456 -3.5622855 -3.5584640 -3.5583378 -3.1217924 -3.1217827 -3.1213656 -3.1213333 -3.1211128 -3.1211024 -3.1209719 -3.1209516 -3.1202360 -3.1202228 -0.5685578 -0.5662890 -0.0097871 0.0029003 0.0838295 0.0963100 0.1485496 0.1513121 0.2095028 0.2195781 0.2243022 0.2335528 0.2845878 0.3048261 0.3170967 0.3185699 0.4080742 0.4198255 0.8039082 0.8437000 0.9168361 0.9429610 0.9726583 1.0471456 1.0578733 1.1249151 1.3254200 1.3374724 1.4415475 1.4709521 1.6182171 1.6729371 1.6780754 1.6863121 1.7323718 1.8243019 1.8318836 1.9470407 1.9505777 1.9719925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2224.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.50000 774 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5724971 -3.5719216 -3.5628437 -3.5622854 -3.5584640 -3.5583356 -3.1217890 -3.1217791 -3.1213359 -3.1213263 -3.1211024 -3.1210850 -3.1209399 -3.1209367 -3.1202280 -3.1202050 -0.5682951 -0.5665137 -0.0088551 0.0044460 0.0820763 0.0940576 0.1482844 0.1514291 0.2092678 0.2199361 0.2239480 0.2339213 0.2843431 0.3048244 0.3165832 0.3179872 0.4084470 0.4203908 0.8179601 0.8544226 0.9052000 0.9656309 0.9674505 1.0207487 1.0667009 1.1009481 1.3270234 1.3379824 1.4410635 1.4674551 1.6227775 1.6745696 1.6783410 1.6872647 1.7287918 1.8217054 1.8382841 1.9486449 1.9519959 1.9728302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 573.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.309 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.00000 775 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724852 -3.5721961 -3.5625844 -3.5622995 -3.5584305 -3.5583662 -3.1217849 -3.1217800 -3.1213557 -3.1213002 -3.1210849 -3.1210740 -3.1209245 -3.1209189 -3.1202019 -3.1201832 -0.5683302 -0.5645730 -0.0295152 -0.0277565 0.1381885 0.1427743 0.1455254 0.1541877 0.2064374 0.2115214 0.2304045 0.2357370 0.2935448 0.3041263 0.3269921 0.3315751 0.3928671 0.3954847 0.7012692 0.7097592 0.7761531 0.7893231 1.2739515 1.2794958 1.2910246 1.3179264 1.3441839 1.3730841 1.4353892 1.4481410 1.5253640 1.5556855 1.6250858 1.6487176 1.7341118 1.7594730 1.9009673 1.9033319 1.9382178 1.9406795 1.9873825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 533 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 533 128 allocate hpanel 0.5 MB dimensions 533 128 allocate spanelus 0.5 MB dimensions 533 128 allocate slen 0.5 MB dimensions 533 128 allocate x2 0.5 MB dimensions 533 128 allocate legendre 6.8 MB dimensions 533 13 128 allocate al,bl (row) 0.2 MB dimensions 533 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 533 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5047.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1892.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 545.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 404.827 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.06250 776 MATRIX SIZE 533 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724857 -3.5721962 -3.5625843 -3.5622994 -3.5584305 -3.5583662 -3.1217847 -3.1217828 -3.1213571 -3.1213002 -3.1210841 -3.1210770 -3.1209271 -3.1209203 -3.1202017 -3.1201819 -0.5682795 -0.5645900 -0.0288576 -0.0269711 0.1350025 0.1418897 0.1460690 0.1540830 0.2070548 0.2118701 0.2298473 0.2353901 0.2933641 0.3040917 0.3261250 0.3303761 0.3938875 0.3966199 0.7043412 0.7114123 0.7804279 0.7947648 1.2455492 1.2783440 1.2820282 1.3096317 1.3474936 1.3651143 1.4418542 1.4678395 1.5192237 1.5667818 1.6257824 1.6499565 1.7378894 1.7625797 1.8949853 1.8999834 1.9366758 1.9448395 1.9851077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1177.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 319.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.871 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.45833 0.12500 777 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724858 -3.5721955 -3.5625843 -3.5622999 -3.5584306 -3.5583669 -3.1217844 -3.1217839 -3.1213553 -3.1213098 -3.1210965 -3.1210849 -3.1209253 -3.1209209 -3.1202187 -3.1202073 -0.5681309 -0.5646421 -0.0269287 -0.0246627 0.1285326 0.1367373 0.1478510 0.1536778 0.2086673 0.2126854 0.2285329 0.2343390 0.2928144 0.3039820 0.3237787 0.3272861 0.3965049 0.3996232 0.7126318 0.7180438 0.7929794 0.8100804 1.1991704 1.2419675 1.2643154 1.2928040 1.3461714 1.3567973 1.4707642 1.4857300 1.5186850 1.5852749 1.6302816 1.6531362 1.7454331 1.7712149 1.8858899 1.8997006 1.9330197 1.9517295 1.9802413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2552.173 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1276.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 314.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.871 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.45833 0.18750 778 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724857 -3.5721948 -3.5625841 -3.5622997 -3.5584314 -3.5583672 -3.1217852 -3.1217791 -3.1213539 -3.1213079 -3.1211082 -3.1210962 -3.1209235 -3.1209167 -3.1202474 -3.1202246 -0.5678967 -0.5647318 -0.0238686 -0.0209858 0.1203534 0.1289095 0.1493107 0.1530000 0.2107672 0.2133851 0.2272382 0.2327153 0.2918961 0.3037866 0.3205389 0.3233764 0.3998113 0.4035588 0.7241596 0.7328500 0.8130725 0.8331257 1.1472938 1.1934701 1.2322583 1.2644711 1.3445636 1.3558067 1.4863517 1.5020188 1.5307593 1.6014011 1.6400491 1.6566537 1.7556184 1.7785416 1.8857116 1.9054501 1.9321294 1.9626521 1.9784463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1177.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 319.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.871 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.45833 0.25000 779 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724866 -3.5721953 -3.5625837 -3.5622996 -3.5584301 -3.5583669 -3.1217910 -3.1217789 -3.1213431 -3.1213089 -3.1211067 -3.1211049 -3.1209400 -3.1209219 -3.1202118 -3.1201989 -0.5675953 -0.5648624 -0.0199416 -0.0162342 0.1112724 0.1196453 0.1503367 0.1522136 0.2128086 0.2134774 0.2265582 0.2309543 0.2906455 0.3034750 0.3170654 0.3196060 0.4030260 0.4075102 0.7405226 0.7545501 0.8396704 0.8616372 1.0947619 1.1418129 1.1915595 1.2275993 1.3458236 1.3575407 1.4837615 1.5160307 1.5504879 1.6132839 1.6503842 1.6591432 1.7704659 1.7782701 1.8995042 1.9033838 1.9390559 1.9835029 1.9861776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 321.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.45833 0.31250 780 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724871 -3.5721962 -3.5625836 -3.5623000 -3.5584311 -3.5583682 -3.1217971 -3.1217858 -3.1213300 -3.1213118 -3.1211209 -3.1211154 -3.1209516 -3.1209380 -3.1202135 -3.1202079 -0.5672531 -0.5650350 -0.0155769 -0.0108984 0.1022499 0.1100947 0.1510207 0.1514622 0.2126824 0.2146171 0.2261960 0.2298729 0.2892150 0.3029965 0.3139471 0.3165480 0.4057050 0.4108388 0.7624938 0.7812115 0.8714873 0.8929550 1.0446572 1.0917948 1.1468655 1.1857564 1.3490422 1.3598368 1.4820296 1.5145385 1.5724246 1.6213229 1.6559669 1.6622602 1.7719979 1.7875978 1.8955390 1.9224874 1.9486663 1.9820574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 333.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.45833 0.37500 781 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724877 -3.5721971 -3.5625836 -3.5623004 -3.5584319 -3.5583686 -3.1217990 -3.1217918 -3.1213319 -3.1213194 -3.1211282 -3.1211251 -3.1209561 -3.1209542 -3.1202180 -3.1202134 -0.5669024 -0.5652416 -0.0114239 -0.0057495 0.0944123 0.1015498 0.1508292 0.1514723 0.2118049 0.2156636 0.2255585 0.2299527 0.2878720 0.3023703 0.3116252 0.3144243 0.4076574 0.4132582 0.7889451 0.8106172 0.9065685 0.9212978 1.0016172 1.0488238 1.1014615 1.1421052 1.3528474 1.3618647 1.4813107 1.5086178 1.5887635 1.6254835 1.6582873 1.6658800 1.7649965 1.8010385 1.8881272 1.9443972 1.9622124 1.9761259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 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) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 355.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.45833 0.43750 782 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5724873 -3.5721956 -3.5625829 -3.5623001 -3.5584312 -3.5583684 -3.1217937 -3.1217856 -3.1213303 -3.1213152 -3.1211185 -3.1211049 -3.1209628 -3.1209340 -3.1202205 -3.1202108 -0.5665960 -0.5654504 -0.0083393 -0.0018663 0.0889786 0.0954730 0.1504287 0.1517123 0.2111429 0.2161031 0.2250657 0.2304391 0.2869176 0.3017841 0.3102871 0.3132141 0.4088348 0.4147090 0.8160391 0.8376989 0.9275936 0.9400617 0.9791983 1.0255550 1.0609154 1.1002317 1.3559460 1.3631630 1.4813088 1.5030812 1.5988720 1.6262326 1.6603172 1.6680771 1.7596891 1.8087499 1.8831616 1.9612783 1.9637204 1.9854229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 361.714 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.45833 0.50000 783 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5724875 -3.5721969 -3.5625829 -3.5623016 -3.5584329 -3.5583685 -3.1217987 -3.1217940 -3.1213326 -3.1213321 -3.1211270 -3.1211030 -3.1209765 -3.1209641 -3.1202289 -3.1202253 -0.5664551 -0.5655579 -0.0071853 -0.0003977 0.0870165 0.0932390 0.1502888 0.1517880 0.2108963 0.2161905 0.2249041 0.2306585 0.2865612 0.3015276 0.3098572 0.3128136 0.4092143 0.4151823 0.8306036 0.8499418 0.9197321 0.9485467 0.9861777 1.0164322 1.0507612 1.0735941 1.3571642 1.3635809 1.4814472 1.5008123 1.6024645 1.6258967 1.6612274 1.6687868 1.7577300 1.8111035 1.8814440 1.9598679 1.9729388 1.9892250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1384.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 441.372 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.00000 784 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5723855 -3.5723855 -3.5624004 -3.5624004 -3.5583984 -3.5583984 -3.1217850 -3.1217850 -3.1213207 -3.1213207 -3.1210866 -3.1210866 -3.1209253 -3.1209253 -3.1201903 -3.1201903 -0.5659559 -0.5659559 -0.0296944 -0.0296944 0.1422605 0.1422605 0.1495077 0.1495077 0.2077129 0.2077129 0.2346416 0.2346416 0.2994687 0.2994687 0.3264495 0.3264495 0.3939269 0.3939269 0.7034130 0.7034130 0.7805943 0.7805943 1.2890520 1.2890520 1.2983754 1.2983754 1.3742137 1.3742137 1.4365992 1.4365992 1.5454731 1.5454731 1.6209386 1.6209386 1.7445599 1.7445599 1.9027579 1.9027579 1.9362485 1.9362485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1268.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 441.372 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.06250 785 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723849 -3.5723849 -3.5624011 -3.5624011 -3.5583982 -3.5583982 -3.1217852 -3.1217852 -3.1213370 -3.1213370 -3.1210798 -3.1210798 -3.1209245 -3.1209245 -3.1201969 -3.1201969 -0.5659395 -0.5659395 -0.0289592 -0.0289592 0.1398540 0.1398540 0.1500892 0.1500892 0.2082333 0.2082333 0.2341102 0.2341102 0.2993305 0.2993305 0.3254512 0.3254512 0.3949832 0.3949832 0.7059596 0.7059596 0.7853579 0.7853579 1.2663347 1.2663347 1.2965988 1.2965988 1.3713082 1.3713082 1.4502832 1.4502832 1.5472924 1.5472924 1.6234976 1.6234976 1.7486040 1.7486040 1.8975413 1.8975413 1.9386886 1.9386886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1254.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 436.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.12500 786 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723847 -3.5723847 -3.5624002 -3.5624002 -3.5583980 -3.5583980 -3.1217834 -3.1217834 -3.1213182 -3.1213182 -3.1210849 -3.1210849 -3.1209201 -3.1209201 -3.1201994 -3.1201994 -0.5658930 -0.5658930 -0.0267992 -0.0267992 0.1339441 0.1339441 0.1508518 0.1508518 0.2095902 0.2095902 0.2326806 0.2326806 0.2988984 0.2988984 0.3228382 0.3228382 0.3977291 0.3977291 0.7138497 0.7138497 0.7991226 0.7991226 1.2221544 1.2221544 1.2798866 1.2798866 1.3659001 1.3659001 1.4770834 1.4770834 1.5523467 1.5523467 1.6300214 1.6300214 1.7585219 1.7585219 1.8918217 1.8918217 1.9431134 1.9431134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1384.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 441.372 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.18750 787 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723847 -3.5723847 -3.5624001 -3.5624001 -3.5583987 -3.5583987 -3.1217841 -3.1217841 -3.1213190 -3.1213190 -3.1211020 -3.1211020 -3.1209178 -3.1209178 -3.1202254 -3.1202254 -0.5658233 -0.5658233 -0.0233676 -0.0233676 0.1258586 0.1258586 0.1512890 0.1512890 0.2112467 0.2112467 0.2307898 0.2307898 0.2981256 0.2981256 0.3194617 0.3194617 0.4012591 0.4012591 0.7275180 0.7275180 0.8206033 0.8206033 1.1708194 1.1708194 1.2493892 1.2493892 1.3629640 1.3629640 1.5000332 1.5000332 1.5599202 1.5599202 1.6383107 1.6383107 1.7691271 1.7691271 1.8958519 1.8958519 1.9506728 1.9506728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1268.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 676.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.25000 788 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723848 -3.5723848 -3.5624003 -3.5624003 -3.5583981 -3.5583981 -3.1217885 -3.1217885 -3.1213203 -3.1213203 -3.1211111 -3.1211111 -3.1209231 -3.1209231 -3.1202025 -3.1202025 -0.5657409 -0.5657409 -0.0189464 -0.0189464 0.1165799 0.1165799 0.1514799 0.1514799 0.2126599 0.2126599 0.2290221 0.2290221 0.2969778 0.2969778 0.3161814 0.3161814 0.4047502 0.4047502 0.7470474 0.7470474 0.8482281 0.8482281 1.1181413 1.1181413 1.2098643 1.2098643 1.3630099 1.3630099 1.5136437 1.5136437 1.5682057 1.5682057 1.6464759 1.6464759 1.7770556 1.7770556 1.9098663 1.9098663 1.9592766 1.9592766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 466.560 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.31250 789 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723864 -3.5723864 -3.5624004 -3.5624004 -3.5583991 -3.5583991 -3.1217924 -3.1217924 -3.1213295 -3.1213295 -3.1211184 -3.1211184 -3.1209426 -3.1209426 -3.1202127 -3.1202127 -0.5656590 -0.5656590 -0.0140082 -0.0140082 0.1071787 0.1071787 0.1515282 0.1515282 0.2133917 0.2133917 0.2278707 0.2278707 0.2955354 0.2955354 0.3135546 0.3135546 0.4076655 0.4076655 0.7718415 0.7718415 0.8801178 0.8801178 1.0674993 1.0674993 1.1658000 1.1658000 1.3647058 1.3647058 1.5198378 1.5198378 1.5745614 1.5745614 1.6531091 1.6531091 1.7821692 1.7821692 1.9299061 1.9299061 1.9554786 1.9554786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 471.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.37500 790 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723863 -3.5723863 -3.5624005 -3.5624005 -3.5583998 -3.5583998 -3.1217925 -3.1217925 -3.1213314 -3.1213314 -3.1211173 -3.1211173 -3.1209532 -3.1209532 -3.1202184 -3.1202184 -0.5655892 -0.5655892 -0.0092729 -0.0092729 0.0988801 0.0988801 0.1515163 0.1515163 0.2134392 0.2134392 0.2274693 0.2274693 0.2940775 0.2940775 0.3117785 0.3117785 0.4097962 0.4097962 0.8002588 0.8002588 0.9128508 0.9128508 1.0233034 1.0233034 1.1205791 1.1205791 1.3668595 1.3668595 1.5219153 1.5219153 1.5782815 1.5782815 1.6577281 1.6577281 1.7848557 1.7848557 1.9430194 1.9430194 1.9567224 1.9567224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 482.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.50000 0.43750 791 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5723857 -3.5723857 -3.5624007 -3.5624007 -3.5583994 -3.5583994 -3.1217941 -3.1217941 -3.1213315 -3.1213315 -3.1211134 -3.1211134 -3.1209471 -3.1209471 -3.1202156 -3.1202156 -0.5655425 -0.5655425 -0.0057295 -0.0057295 0.0930472 0.0930472 0.1514889 0.1514889 0.2131905 0.2131905 0.2274953 0.2274953 0.2929882 0.2929882 0.3107947 0.3107947 0.4110734 0.4110734 0.8279269 0.8279269 0.9342550 0.9342550 0.9993755 0.9993755 1.0781539 1.0781539 1.3685678 1.3685678 1.5221968 1.5221968 1.5800839 1.5800839 1.6604299 1.6604299 1.7858110 1.7858110 1.9366799 1.9366799 1.9780895 1.9780895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 748.374 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.50000 792 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5723862 -3.5723862 -3.5624015 -3.5624015 -3.5584008 -3.5584008 -3.1217997 -3.1217997 -3.1213322 -3.1213322 -3.1211230 -3.1211230 -3.1209674 -3.1209674 -3.1202271 -3.1202271 -0.5655265 -0.5655265 -0.0043951 -0.0043951 0.0909219 0.0909219 0.1514756 0.1514756 0.2130505 0.2130505 0.2275481 0.2275481 0.2925777 0.2925777 0.3104745 0.3104745 0.4115026 0.4115026 0.8418239 0.8418239 0.9333844 0.9333844 1.0049292 1.0049292 1.0537564 1.0537564 1.3692113 1.3692113 1.5221087 1.5221087 1.5806153 1.5806153 1.6613227 1.6613227 1.7859834 1.7859834 1.9341043 1.9341043 1.9878532 1.9878532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1268.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 369.147 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.00000 793 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5725480 -3.5724038 -3.5623881 -3.5622435 -3.5584150 -3.5583821 -3.1217838 -3.1217737 -3.1213446 -3.1212992 -3.1210980 -3.1210768 -3.1209291 -3.1209242 -3.1202062 -3.1201905 -0.5659488 -0.5640428 -0.0320636 -0.0311760 0.1448474 0.1454935 0.1460612 0.1539067 0.2030361 0.2060703 0.2363855 0.2397810 0.2970787 0.3056713 0.3181138 0.3229759 0.3922988 0.3936920 0.6969774 0.7014060 0.7725464 0.7793395 1.3017808 1.3024703 1.3177282 1.3510861 1.3570832 1.3621291 1.4376485 1.4396206 1.5263018 1.5593746 1.5937261 1.6180173 1.7298088 1.7438473 1.9093584 1.9210319 1.9251353 1.9414971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1353.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 367.598 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.06250 794 MATRIX SIZE 530 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725484 -3.5724032 -3.5623863 -3.5622434 -3.5584142 -3.5583813 -3.1217813 -3.1217760 -3.1213111 -3.1212995 -3.1210886 -3.1210770 -3.1209224 -3.1209198 -3.1201868 -3.1201818 -0.5659174 -0.5640457 -0.0313224 -0.0303702 0.1407729 0.1440870 0.1478804 0.1537381 0.2037661 0.2066314 0.2356750 0.2392430 0.2968122 0.3056710 0.3170523 0.3219046 0.3932561 0.3947194 0.7004563 0.7041713 0.7766206 0.7840823 1.2699479 1.2985394 1.3020032 1.3308139 1.3651275 1.3655575 1.4469441 1.4656935 1.5229807 1.5655606 1.5953978 1.6188743 1.7359699 1.7491995 1.9079649 1.9137857 1.9264271 1.9414274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1323.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 366.117 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.12500 795 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725481 -3.5724017 -3.5623862 -3.5622432 -3.5584126 -3.5583815 -3.1217768 -3.1217727 -3.1213108 -3.1212949 -3.1210923 -3.1210659 -3.1209153 -3.1209133 -3.1202008 -3.1201752 -0.5658259 -0.5640560 -0.0291483 -0.0280016 0.1343092 0.1385745 0.1495148 0.1533399 0.2056166 0.2080706 0.2338013 0.2376675 0.2959691 0.3056705 0.3141868 0.3191955 0.3957461 0.3974188 0.7101287 0.7132856 0.7886535 0.7978019 1.2223756 1.2574466 1.2691674 1.2977359 1.3713585 1.3765070 1.4801652 1.4972526 1.5176461 1.5778263 1.6002821 1.6212878 1.7516498 1.7650098 1.8991394 1.9061001 1.9308383 1.9436253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1384.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 369.147 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.18750 796 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725496 -3.5724018 -3.5623864 -3.5622431 -3.5584152 -3.5583833 -3.1217843 -3.1217736 -3.1213172 -3.1212961 -3.1211207 -3.1211082 -3.1209204 -3.1209178 -3.1202382 -3.1202318 -0.5656833 -0.5640781 -0.0256939 -0.0242309 0.1259660 0.1304733 0.1505604 0.1528838 0.2080039 0.2098237 0.2313450 0.2352573 0.2944859 0.3056499 0.3102407 0.3159381 0.3989266 0.4009099 0.7245999 0.7300138 0.8081286 0.8192579 1.1693937 1.2047083 1.2285257 1.2575901 1.3785404 1.3855009 1.5109315 1.5136076 1.5232178 1.5895437 1.6070488 1.6246340 1.7720369 1.7852398 1.8891948 1.9082891 1.9379150 1.9541827 1.9897601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1672.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 365.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.309 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.25000 797 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725495 -3.5724028 -3.5623861 -3.5622429 -3.5584138 -3.5583817 -3.1217849 -3.1217795 -3.1213186 -3.1212997 -3.1211121 -3.1211114 -3.1209212 -3.1209210 -3.1202008 -3.1201936 -0.5655017 -0.5641160 -0.0212454 -0.0193556 0.1164868 0.1209011 0.1512836 0.1524758 0.2104440 0.2113739 0.2289435 0.2324631 0.2924405 0.3056392 0.3059886 0.3130918 0.4020913 0.4044104 0.7444109 0.7530475 0.8342774 0.8469296 1.1155945 1.1502407 1.1834141 1.2130928 1.3853096 1.3923986 1.5109810 1.5244101 1.5507421 1.5985143 1.6132478 1.6277381 1.7904069 1.7953771 1.8984092 1.9188144 1.9401995 1.9770094 1.9904776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1276.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 378.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.559 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.31250 798 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725494 -3.5724034 -3.5623862 -3.5622426 -3.5584143 -3.5583825 -3.1217866 -3.1217779 -3.1213257 -3.1212989 -3.1211100 -3.1211096 -3.1209482 -3.1209230 -3.1202117 -3.1201994 -0.5652998 -0.5641756 -0.0162752 -0.0138818 0.1069082 0.1110419 0.1517912 0.1521435 0.2122704 0.2125691 0.2269781 0.2299026 0.2901456 0.3020587 0.3056308 0.3110542 0.4047579 0.4073701 0.7693711 0.7807016 0.8661463 0.8790265 1.0637031 1.0979251 1.1360351 1.1663803 1.3914968 1.3977470 1.5092508 1.5276812 1.5745705 1.6048849 1.6175970 1.6295870 1.7895935 1.8011142 1.9274023 1.9327183 1.9423619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 390.964 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.37500 799 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725504 -3.5724041 -3.5623873 -3.5622434 -3.5584155 -3.5583837 -3.1217957 -3.1217885 -3.1213291 -3.1213008 -3.1211298 -3.1211281 -3.1209563 -3.1209512 -3.1202168 -3.1202082 -0.5650983 -0.5642576 -0.0115120 -0.0085989 0.0984626 0.1022247 0.1518938 0.1521397 0.2124804 0.2142005 0.2253346 0.2283146 0.2880794 0.2989114 0.3056049 0.3097847 0.4067299 0.4095434 0.7979248 0.8106756 0.9026014 0.9125145 1.0168029 1.0516887 1.0881892 1.1194416 1.3967535 1.4017265 1.5080643 1.5266298 1.5926262 1.6092445 1.6200727 1.6301460 1.7789779 1.8040707 1.9234990 1.9592776 1.9770567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 393.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45833 0.45833 0.43750 800 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725515 -3.5724032 -3.5623872 -3.5622429 -3.5584156 -3.5583840 -3.1217931 -3.1217869 -3.1213060 -3.1212983 -3.1211322 -3.1211219 -3.1209776 -3.1209416 -3.1202119 -3.1202035 -0.5649266 -0.5643483 -0.0079494 -0.0046177 0.0925364 0.0959638 0.1517443 0.1523445 0.2123448 0.2152227 0.2240492 0.2277647 0.2866796 0.2968910 0.3055795 0.3091199 0.4079100 0.4108494 0.8257769 0.8377954 0.9373178 0.9417080 0.9822353 1.0219259 1.0421466 1.0749609 1.4004067 1.4042431 1.5073161 1.5245327 1.6049373 1.6118742 1.6205138 1.6300550 1.7704265 1.8038449 1.9170544 1.9882056 1.9988003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 786.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.50000 801 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5725495 -3.5724040 -3.5623866 -3.5622438 -3.5584171 -3.5583821 -3.1217934 -3.1217904 -3.1213026 -3.1212986 -3.1211391 -3.1211069 -3.1209690 -3.1209448 -3.1202166 -3.1201943 -0.5648489 -0.5643973 -0.0066058 -0.0031099 0.0903820 0.0936652 0.1516958 0.1524109 0.2122442 0.2155775 0.2235496 0.2276838 0.2861801 0.2961992 0.3055669 0.3089106 0.4083058 0.4112927 0.8399375 0.8500062 0.9392983 0.9698427 0.9710657 1.0116967 1.0245274 1.0454732 1.4017311 1.4051114 1.5070573 1.5235581 1.6100356 1.6127705 1.6197887 1.6299467 1.7672296 1.8034372 1.9147797 1.9965167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1654.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 484.153 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.630 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.00000 802 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5725208 -3.5725208 -3.5622721 -3.5622721 -3.5583982 -3.5583982 -3.1217739 -3.1217739 -3.1212918 -3.1212918 -3.1210871 -3.1210871 -3.1209228 -3.1209228 -3.1201886 -3.1201886 -0.5644958 -0.5644958 -0.0326438 -0.0326438 0.1458228 0.1458228 0.1510118 0.1510118 0.2029961 0.2029961 0.2400629 0.2400629 0.3025652 0.3025652 0.3169857 0.3169857 0.3926286 0.3926286 0.6970971 0.6970971 0.7736483 0.7736483 1.3149699 1.3149699 1.3300185 1.3300185 1.3735272 1.3735272 1.4361845 1.4361845 1.5461329 1.5461329 1.5903378 1.5903378 1.7326661 1.7326661 1.9147226 1.9147226 1.9355638 1.9355638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1455.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 473.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.06250 803 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725205 -3.5725205 -3.5622720 -3.5622720 -3.5583974 -3.5583974 -3.1217720 -3.1217720 -3.1212932 -3.1212932 -3.1210792 -3.1210792 -3.1209169 -3.1209169 -3.1201810 -3.1201810 -0.5644824 -0.5644824 -0.0318544 -0.0318544 0.1435778 0.1435778 0.1513041 0.1513041 0.2036894 0.2036894 0.2393832 0.2393832 0.3023525 0.3023525 0.3159751 0.3159751 0.3935936 0.3935936 0.7004831 0.7004831 0.7778963 0.7778963 1.2904322 1.2904322 1.3185441 1.3185441 1.3773311 1.3773311 1.4554413 1.4554413 1.5471427 1.5471427 1.5922923 1.5922923 1.7391019 1.7391019 1.9138915 1.9138915 1.9322937 1.9322937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2425.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1455.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 473.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.12500 804 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725207 -3.5725207 -3.5622719 -3.5622719 -3.5583969 -3.5583969 -3.1217748 -3.1217748 -3.1212950 -3.1212950 -3.1210866 -3.1210866 -3.1209147 -3.1209147 -3.1201845 -3.1201845 -0.5644447 -0.5644447 -0.0295357 -0.0295357 0.1377607 0.1377607 0.1516594 0.1516594 0.2054693 0.2054693 0.2374856 0.2374856 0.3015931 0.3015931 0.3134543 0.3134543 0.3961097 0.3961097 0.7105512 0.7105512 0.7903879 0.7903879 1.2440803 1.2440803 1.2840674 1.2840674 1.3879180 1.3879180 1.4882785 1.4882785 1.5496769 1.5496769 1.5971627 1.5971627 1.7571808 1.7571808 1.9070440 1.9070440 1.9330438 1.9330438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 507.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.18750 805 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725216 -3.5725216 -3.5622719 -3.5622719 -3.5583992 -3.5583992 -3.1217793 -3.1217793 -3.1212987 -3.1212987 -3.1211237 -3.1211237 -3.1209197 -3.1209197 -3.1202311 -3.1202311 -0.5643885 -0.5643885 -0.0258459 -0.0258459 0.1295021 0.1295021 0.1518921 0.1518921 0.2077318 0.2077318 0.2347552 0.2347552 0.2999627 0.2999627 0.3106597 0.3106597 0.3993563 0.3993563 0.7270069 0.7270069 0.8104368 0.8104368 1.1909493 1.1909493 1.2413801 1.2413801 1.3974047 1.3974047 1.5161718 1.5161718 1.5533606 1.5533606 1.6028574 1.6028574 1.7813604 1.7813604 1.8993292 1.8993292 1.9446367 1.9446367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 514.765 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.25000 806 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725216 -3.5725216 -3.5622722 -3.5622722 -3.5583976 -3.5583976 -3.1217821 -3.1217821 -3.1213093 -3.1213093 -3.1211140 -3.1211140 -3.1209217 -3.1209217 -3.1201977 -3.1201977 -0.5643214 -0.5643214 -0.0210825 -0.0210825 0.1198632 0.1198632 0.1520706 0.1520706 0.2099811 0.2099811 0.2317262 0.2317262 0.2973242 0.2973242 0.3086741 0.3086741 0.4026091 0.4026091 0.7492642 0.7492642 0.8370733 0.8370733 1.1365879 1.1365879 1.1949558 1.1949558 1.4049801 1.4049801 1.5335995 1.5335995 1.5593267 1.5593267 1.6078819 1.6078819 1.7986961 1.7986961 1.9067404 1.9067404 1.9628033 1.9628033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1254.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 514.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.234 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.31250 807 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725214 -3.5725214 -3.5622718 -3.5622718 -3.5583979 -3.5583979 -3.1217808 -3.1217808 -3.1213082 -3.1213082 -3.1211102 -3.1211102 -3.1209229 -3.1209229 -3.1202032 -3.1202032 -0.5642550 -0.5642550 -0.0157434 -0.0157434 0.1100049 0.1100049 0.1522132 0.1522132 0.2118176 0.2118176 0.2289287 0.2289287 0.2942539 0.2942539 0.3076005 0.3076005 0.4053681 0.4053681 0.7762610 0.7762610 0.8691114 0.8691114 1.0840400 1.0840400 1.1468534 1.1468534 1.4110740 1.4110740 1.5405579 1.5405579 1.5675881 1.5675881 1.6120074 1.6120074 1.8002452 1.8002452 1.9356071 1.9356071 1.9749363 1.9749363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.37500 808 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725226 -3.5725226 -3.5622731 -3.5622731 -3.5583992 -3.5583992 -3.1217906 -3.1217906 -3.1213290 -3.1213290 -3.1211214 -3.1211214 -3.1209530 -3.1209530 -3.1202171 -3.1202171 -0.5641991 -0.5641991 -0.0106077 -0.0106077 0.1012345 0.1012345 0.1523246 0.1523246 0.2130450 0.2130450 0.2267938 0.2267938 0.2915606 0.2915606 0.3070464 0.3070464 0.4073949 0.4073949 0.8059853 0.8059853 0.9049197 0.9049197 1.0363683 1.0363683 1.0988239 1.0988239 1.4157683 1.4157683 1.5422004 1.5422004 1.5745127 1.5745127 1.6155272 1.6155272 1.7939163 1.7939163 1.9718396 1.9718396 1.9742299 1.9742299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.43750 809 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5725235 -3.5725235 -3.5622746 -3.5622746 -3.5584005 -3.5584005 -3.1218026 -3.1218026 -3.1213321 -3.1213321 -3.1211423 -3.1211423 -3.1209755 -3.1209755 -3.1202234 -3.1202234 -0.5641621 -0.5641621 -0.0067483 -0.0067483 0.0950314 0.0950314 0.1523965 0.1523965 0.2136605 0.2136605 0.2255504 0.2255504 0.2897748 0.2897748 0.3067698 0.3067698 0.4086257 0.4086257 0.8336177 0.8336177 0.9401986 0.9401986 1.0006309 1.0006309 1.0534326 1.0534326 1.4188183 1.4188183 1.5421391 1.5421391 1.5785104 1.5785104 1.6181961 1.6181961 1.7878035 1.7878035 1.9678814 1.9678814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.187 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.50000 0.50000 810 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5725236 -3.5725236 -3.5622741 -3.5622741 -3.5584002 -3.5584002 -3.1217975 -3.1217975 -3.1213346 -3.1213346 -3.1211337 -3.1211337 -3.1209779 -3.1209779 -3.1202249 -3.1202249 -0.5641487 -0.5641487 -0.0052891 -0.0052891 0.0927654 0.0927654 0.1524233 0.1524233 0.2138269 0.2138269 0.2251600 0.2251600 0.2891605 0.2891605 0.3067017 0.3067017 0.4090293 0.4090293 0.8467235 0.8467235 0.9557600 0.9557600 0.9945228 0.9945228 1.0247860 1.0247860 1.4198865 1.4198865 1.5419561 1.5419561 1.5797734 1.5797734 1.6192275 1.6192275 1.7854329 1.7854329 1.9660147 1.9660147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1654.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 536.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.00000 811 MATRIX SIZE 530 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5725658 -3.5725658 -3.5622301 -3.5622301 -3.5583978 -3.5583978 -3.1217711 -3.1217711 -3.1213137 -3.1213137 -3.1210807 -3.1210807 -3.1209193 -3.1209193 -3.1201977 -3.1201977 -0.5639943 -0.5639943 -0.0336577 -0.0336577 0.1468256 0.1468256 0.1518241 0.1518241 0.2012708 0.2012708 0.2422485 0.2422485 0.3059420 0.3059420 0.3111131 0.3111131 0.3922189 0.3922189 0.6950137 0.6950137 0.7712921 0.7712921 1.3320576 1.3320576 1.3327024 1.3327024 1.3732104 1.3732104 1.4393274 1.4393274 1.5604879 1.5604879 1.5619236 1.5619236 1.7276621 1.7276621 1.9147527 1.9147527 1.9404641 1.9404641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1488.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 536.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.06250 812 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725657 -3.5725657 -3.5622301 -3.5622301 -3.5583977 -3.5583977 -3.1217705 -3.1217705 -3.1213131 -3.1213131 -3.1210786 -3.1210786 -3.1209196 -3.1209196 -3.1201968 -3.1201968 -0.5639822 -0.5639822 -0.0328508 -0.0328508 0.1447835 0.1447835 0.1518550 0.1518550 0.2020269 0.2020269 0.2415234 0.2415234 0.3059404 0.3059404 0.3098480 0.3098480 0.3931547 0.3931547 0.6986938 0.6986938 0.7753537 0.7753537 1.3077921 1.3077921 1.3125477 1.3125477 1.3854857 1.3854857 1.4589084 1.4589084 1.5609146 1.5609146 1.5637645 1.5637645 1.7348076 1.7348076 1.9174392 1.9174392 1.9332862 1.9332862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 522 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 522 128 allocate hpanel 0.5 MB dimensions 522 128 allocate spanelus 0.5 MB dimensions 522 128 allocate slen 0.5 MB dimensions 522 128 allocate x2 0.5 MB dimensions 522 128 allocate legendre 6.6 MB dimensions 522 13 128 allocate al,bl (row) 0.2 MB dimensions 522 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 522 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4741.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1422.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 557.791 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12500 813 MATRIX SIZE 522 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725669 -3.5725669 -3.5622285 -3.5622285 -3.5583964 -3.5583964 -3.1217709 -3.1217709 -3.1212636 -3.1212636 -3.1210795 -3.1210795 -3.1209160 -3.1209160 -3.1201593 -3.1201593 -0.5639474 -0.5639474 -0.0304818 -0.0304818 0.1391135 0.1391135 0.1519465 0.1519465 0.2039855 0.2039855 0.2394818 0.2394818 0.3059370 0.3059370 0.3064797 0.3064797 0.3955895 0.3955895 0.7095497 0.7095497 0.7873629 0.7873629 1.2582544 1.2582544 1.2754602 1.2754602 1.4021830 1.4021830 1.4924649 1.4924649 1.5621506 1.5621506 1.5680577 1.5680577 1.7553236 1.7553236 1.9171457 1.9171457 1.9260128 1.9260128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 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) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 551.396 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.18750 814 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725672 -3.5725672 -3.5622285 -3.5622285 -3.5583991 -3.5583991 -3.1217731 -3.1217731 -3.1212651 -3.1212651 -3.1211257 -3.1211257 -3.1209201 -3.1209201 -3.1202204 -3.1202204 -0.5638957 -0.5638957 -0.0267093 -0.0267093 0.1308167 0.1308167 0.1520852 0.1520852 0.2064474 0.2064474 0.2364896 0.2364896 0.3019743 0.3019743 0.3059169 0.3059169 0.3987498 0.3987498 0.7270511 0.7270511 0.8068155 0.8068155 1.2028806 1.2028806 1.2318970 1.2318970 1.4153014 1.4153014 1.5219779 1.5219779 1.5640119 1.5640119 1.5722021 1.5722021 1.7840558 1.7840558 1.9028846 1.9028846 1.9412394 1.9412394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1455.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 924.010 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.25000 815 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725671 -3.5725671 -3.5622283 -3.5622283 -3.5583974 -3.5583974 -3.1217728 -3.1217728 -3.1212644 -3.1212644 -3.1211157 -3.1211157 -3.1209218 -3.1209218 -3.1201806 -3.1201806 -0.5638341 -0.5638341 -0.0218370 -0.0218370 0.1210599 0.1210599 0.1522626 0.1522626 0.2089433 0.2089433 0.2330573 0.2330573 0.2973075 0.2973075 0.3059070 0.3059070 0.4019277 0.4019277 0.7503501 0.7503501 0.8329717 0.8329717 1.1471068 1.1471068 1.1848703 1.1848703 1.4252180 1.4252180 1.5446808 1.5446808 1.5662575 1.5662575 1.5742375 1.5742375 1.8056408 1.8056408 1.9065702 1.9065702 1.9625215 1.9625215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1617.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 554.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.31250 816 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725669 -3.5725669 -3.5622279 -3.5622279 -3.5583977 -3.5583977 -3.1217715 -3.1217715 -3.1212634 -3.1212634 -3.1211114 -3.1211114 -3.1209233 -3.1209233 -3.1201863 -3.1201863 -0.5637731 -0.5637731 -0.0163725 -0.0163725 0.1110517 0.1110517 0.1524464 0.1524464 0.2110979 0.2110979 0.2297150 0.2297150 0.2931741 0.2931741 0.3058987 0.3058987 0.4046350 0.4046350 0.7781728 0.7781728 0.8649096 0.8649096 1.0935689 1.0935689 1.1362185 1.1362185 1.4327649 1.4327649 1.5614780 1.5614780 1.5685587 1.5685587 1.5738168 1.5738168 1.8061906 1.8061906 1.9388032 1.9388032 1.9845654 1.9845654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 563.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.37500 817 MATRIX SIZE 534 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725669 -3.5725669 -3.5622283 -3.5622283 -3.5583989 -3.5583989 -3.1217760 -3.1217760 -3.1212651 -3.1212651 -3.1211094 -3.1211094 -3.1209560 -3.1209560 -3.1202003 -3.1202003 -0.5637214 -0.5637214 -0.0111101 -0.0111101 0.1021349 0.1021349 0.1526115 0.1526115 0.2127396 0.2127396 0.2269453 0.2269453 0.2900009 0.2900009 0.3058648 0.3058648 0.4066372 0.4066372 0.8083257 0.8083257 0.9015522 0.9015522 1.0449241 1.0449241 1.0874547 1.0874547 1.4383138 1.4383138 1.5705489 1.5705489 1.5719245 1.5719245 1.5734503 1.5734503 1.7971238 1.7971238 1.9827034 1.9827034 1.9961104 1.9961104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.43750 818 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5725695 -3.5725695 -3.5622300 -3.5622300 -3.5584007 -3.5584007 -3.1217913 -3.1217913 -3.1212709 -3.1212709 -3.1211546 -3.1211546 -3.1209845 -3.1209845 -3.1202034 -3.1202034 -0.5636884 -0.5636884 -0.0071530 -0.0071530 0.0958133 0.0958133 0.1527226 0.1527226 0.2137653 0.2137653 0.2251129 0.2251129 0.2880119 0.2880119 0.3058345 0.3058345 0.4078432 0.4078432 0.8357925 0.8357925 0.9411431 0.9411431 1.0063310 1.0063310 1.0405342 1.0405342 1.4418082 1.4418082 1.5700004 1.5700004 1.5718963 1.5718963 1.5808470 1.5808470 1.7890780 1.7890780 1.9979728 1.9979728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.50000 819 MATRIX SIZE 542 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5725682 -3.5725682 -3.5622300 -3.5622300 -3.5583990 -3.5583990 -3.1217916 -3.1217916 -3.1212699 -3.1212699 -3.1211479 -3.1211479 -3.1209521 -3.1209521 -3.1201849 -3.1201849 -0.5636756 -0.5636756 -0.0056546 -0.0056546 0.0935023 0.0935023 0.1527648 0.1527648 0.2141200 0.2141200 0.2244928 0.2244928 0.2873410 0.2873410 0.3058317 0.3058317 0.4082522 0.4082522 0.8485291 0.8485291 0.9706284 0.9706284 0.9898997 0.9898997 1.0086111 1.0086111 1.4430166 1.4430166 1.5692266 1.5692266 1.5723777 1.5723777 1.5833853 1.5833853 1.7860397 1.7860397 1.9979031 1.9979031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 819 ===> TOTAL CPU TIME: 1.0 (INIT = 0.0 + K-POINTS = 1.0) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 102.955106973648 Maximum CPU time: 1094.17000000000