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) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 218.672 Mflops Seclr4(Backtransform (CPU)) : 0.070 60.720 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.2 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1394.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 619.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 135.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 220.111 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1363.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 629.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 111.338 Mflops Seclr4(Backtransform (CPU)) : 0.320 13.558 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 363.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 247.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 83.291 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2849.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 335.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 74.490 Mflops Seclr4(Backtransform (CPU)) : 0.030 148.879 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.4 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)) : 0.380 437.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 138.646 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.312 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 707.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 301.428 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.130 1171.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 57.679 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.380 409.792 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 85.093 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1091.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 511.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 703.945 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 2.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1394.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 238.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 139.403 Mflops Seclr4(Backtransform (CPU)) : 0.210 20.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 519.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 176.058 Mflops Seclr4(Backtransform (CPU)) : 0.080 54.828 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 3.7 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 175.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 277.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 438.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 1.7 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 421.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 175.538 Mflops Seclr4(Backtransform (CPU)) : 0.130 33.495 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1378.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1378.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 107.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 218.516 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1118.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 372.835 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.418 Mflops TIME HAMILT (CPU) = 0.3, 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 412.081 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 188.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.4 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)) : 0.280 562.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 184.168 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 2.0 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 467.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 154.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 378.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 199.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 0.5 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)) : 0.750 297.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 0.9 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1371.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 179.854 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.9 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)) : 0.290 561.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 217.028 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.5 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)) : 0.700 226.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 133.621 Mflops Seclr4(Backtransform (CPU)) : 0.110 38.581 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 271.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 248.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1032.361 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 299.235 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 536.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 244.268 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 584.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 454.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 283.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 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 57 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)) : 0.520 417.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.9 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)) : 0.260 622.610 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 159.880 Mflops Seclr4(Backtransform (CPU)) : 0.240 17.636 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 487.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 139.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.7 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)) : 0.360 427.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 63.764 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.243 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.6 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)) : 0.340 465.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 152.986 Mflops Seclr4(Backtransform (CPU)) : 0.070 59.581 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.660 96.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 194.064 Mflops Seclr4(Backtransform (CPU)) : 0.050 85.506 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 221.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 157.859 Mflops Seclr4(Backtransform (CPU)) : 0.050 84.564 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.320 511.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 404.117 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.5 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)) : 0.290 555.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 167.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.3 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 447.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 132.501 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 57 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)) : 1.470 144.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 542.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 156.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.590 87.978 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 183.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 166.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 1.160 178.990 Mflops Seclr4(Backtransform (CPU)) : 0.160 26.231 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 899.326 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1245.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 143.892 Mflops Seclr4(Backtransform (CPU)) : 0.010 430.686 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 2.0 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 783.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 233.428 Mflops Seclr4(Backtransform (CPU)) : 0.020 217.720 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.2 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)) : 0.240 681.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 160.458 Mflops Seclr4(Backtransform (CPU)) : 0.060 71.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 329.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 304.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 155.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.2 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 770.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 407.242 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 0.8 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.260 615.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 119.927 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 306.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 121.311 Mflops Seclr4(Backtransform (CPU)) : 0.190 22.032 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 237.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1290.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 94.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.9 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)) : 0.460 342.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 318.109 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.940 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.8 Wall Time for VxV (hns) : 0.3 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 465.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 118.595 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1363.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 430.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 132.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 539.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 218.018 Mflops Seclr4(Backtransform (CPU)) : 0.180 23.102 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 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)) : 1.890 84.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 225.844 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 1.0 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)) : 0.660 243.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.770 45.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 0.240 670.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 216.820 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 500.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 199.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 2.860 74.228 Mflops Seclr4(Backtransform (CPU)) : 0.130 32.201 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 243.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 153.323 Mflops Seclr4(Backtransform (CPU)) : 0.070 60.244 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 576.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 135.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.898 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 1.8 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1394.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 150.706 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 909.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 527.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 198.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.450 353.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 89.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 536.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 127.769 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.240 681.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 159.287 Mflops Seclr4(Backtransform (CPU)) : 0.110 38.081 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.670 95.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 92.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 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)) : 3.430 61.551 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.300 524.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 466.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.550 279.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 118.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1085.142 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 153.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 219.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 3.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 304.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 384.561 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.0, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 381.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 156.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 485.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 87.848 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 1.0 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 444.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 179.387 Mflops Seclr4(Backtransform (CPU)) : 0.100 42.753 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 176.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 119.940 Mflops Seclr4(Backtransform (CPU)) : 0.090 46.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 3.3 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 430.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 171.204 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 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) : 0.6 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)) : 0.280 562.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 214.237 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.627 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.5 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)) : 1.430 110.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 221.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2833.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 531.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 263.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 574.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 144.062 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 647.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 141.999 Mflops Seclr4(Backtransform (CPU)) : 0.450 9.241 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.6 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)) : 0.950 169.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 311.090 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.3 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) : 0.6 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)) : 0.300 536.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 188.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 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 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 500.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 309.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.8 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)) : 1.290 122.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 151.885 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.268 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for us (hamilt) : 0.0 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 530.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 316.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 304.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.450 373.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 299.016 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.484 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 665.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 94.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1073.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 175.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 503.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 144.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 447.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 286.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.9 Wall Time for VxV (hns) : 0.4 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 158.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 273.680 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.0 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) : 0.0 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 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 639.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 169.316 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 281.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 172.092 Mflops Seclr4(Backtransform (CPU)) : 0.040 98.415 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 616.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 410.802 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.969 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1401.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 289.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 325.018 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.484 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1394.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 155.976 Mflops Seclr4(Backtransform (CPU)) : 0.170 25.002 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.5 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) : 0.0 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) : 2.6 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)) : 0.400 400.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 136.840 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 522.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 239.820 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.340 470.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 328.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.3 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)) : 0.480 335.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 294.044 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 707.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 219.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 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)) : 0.810 273.868 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.031 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.030 1889.238 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1214.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 404.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1109.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 405.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 211.270 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 536.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 260.980 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 502.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 125.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.4 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)) : 0.340 473.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 77.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.2 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 169.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 106.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 602.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 223.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 217.028 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 452.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 212.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1127.416 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 433.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 239.876 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.133 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 160.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 88.160 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1401.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 382.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 171.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 434.203 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 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)) : 0.150 1091.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 307.356 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 337.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 179.865 Mflops Seclr4(Backtransform (CPU)) : 0.140 30.763 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 549.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 132.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 381.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 189.807 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.570 362.232 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1283.255 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.490 103.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 118.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 639.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 291.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1409.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1537.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 549.959 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 348.509 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.316 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 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)) : 0.040 1363.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 629.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 102.452 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 0.3 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)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 149.064 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 298.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 217.650 Mflops Seclr4(Backtransform (CPU)) : 0.120 35.366 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1061.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 612.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 101.576 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1304.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 423.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 307.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 962.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 197.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.1 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 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 501.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 218.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.330 498.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 92.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1091.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 186.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 355.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 147.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 196.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.0 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)) : 0.610 258.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.210 19.787 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.3 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)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 262.440 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 297.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 179.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 304.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 103.587 Mflops Seclr4(Backtransform (CPU)) : 0.220 18.794 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.3 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 599.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 308.340 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 500.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 82.741 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 210.443 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 2.220 71.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 162.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 454.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 275.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 437.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 122.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.4 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 164.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 524.880 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 984.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 140.907 Mflops Seclr4(Backtransform (CPU)) : 0.130 32.525 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 409.792 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 262.820 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 636.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 416.262 Mflops Seclr4(Backtransform (CPU)) : 0.170 24.192 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.6 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)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 143.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 444.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 313.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 234.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 56 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)) : 1.450 146.409 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 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)) : 1.680 93.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 386.644 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.350 149.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 104.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 259.535 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 241.428 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 449.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 238.582 Mflops Seclr4(Backtransform (CPU)) : 0.110 38.438 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 574.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 298.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.554 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.1 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) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 340.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 344.308 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.3 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)) : 0.350 457.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 313.927 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 1.310 122.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 284.628 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 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)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 312.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 105.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 147.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.5 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)) : 0.280 565.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 206.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.660 242.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 197.658 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.053 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 1.920 83.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 257.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.6 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)) : 0.290 555.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 202.502 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.554 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1103.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 359.716 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 350.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.0 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)) : 0.150 1067.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 174.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 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)) : 0.360 437.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 92.490 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.7 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) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 156.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1000.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 129.376 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 847.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 167.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 81.651 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.9 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)) : 0.140 1143.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 137.723 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 530.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 258.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.600 265.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 80.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 351.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 140.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.240 670.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 268.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.5 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)) : 0.340 470.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 146.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 2.0 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)) : 0.140 1143.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 318.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1079.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 118.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 215.343 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 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)) : 1.650 130.092 Mflops Seclr4(Backtransform (CPU)) : 0.140 30.122 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 2.5 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)) : 0.630 255.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 132.501 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.6, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.3 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)) : 0.370 432.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 151.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.330 487.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 196.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 1.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 308.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 250.831 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.9 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)) : 0.280 587.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 194.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 221.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 142.479 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.8 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 723.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 265.367 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 1.1 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)) : 0.440 367.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 220.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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)) : 0.290 555.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 275.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.0 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)) : 0.600 272.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 72.741 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 449.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 260.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 350.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1378.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 472.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.450 63.949 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.1 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)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 437.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 299.775 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 269.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 242.515 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 254.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 208.681 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 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)) : 2.280 95.188 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 525.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 293.282 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 0.580 276.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 344.308 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 516.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 203.305 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.023 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 387.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 542.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 297.299 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 398.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 275.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.726 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.800 277.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1838.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 517.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 180.841 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1371.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 348.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time 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)) : 1.550 103.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 206.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 2.6 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 192.994 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 55 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)) : 1.280 165.854 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.0 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)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 465.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 293.223 Mflops Seclr4(Backtransform (CPU)) : 0.100 39.512 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 468.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 212.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1432.330 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 572.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 224.679 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.334 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 420.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 160.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 266.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 180.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 94.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 214.652 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 342.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 282.437 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 357.754 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 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) : 0.8 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 589.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 183.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 216.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.194 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 331.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 68.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.749 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.3 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)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2833.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 395.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 263.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1899.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 234.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 165.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.468 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 57 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)) : 0.820 272.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 571.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 485.161 Mflops Seclr4(Backtransform (CPU)) : 0.200 21.008 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 0.9 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) : 0.1 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 159.619 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 427.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 146.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.194 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 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)) : 1.390 115.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 355.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 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)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 190.484 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.8 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1087.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 230.717 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 462.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 756.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 151.941 Mflops Seclr4(Backtransform (CPU)) : 0.210 20.167 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1838.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 612.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 232.237 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.981 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.3, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 399.700 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.630 340.718 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 145.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 311.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.3 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 179.910 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 57 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)) : 1.130 187.870 Mflops Seclr4(Backtransform (CPU)) : 0.060 69.769 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 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)) : 0.910 228.162 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1038.139 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 229.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 73.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.0 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)) : 1.000 160.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 280.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.7 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 173.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 172.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.3 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) : 3.6 Wall Time for VxV (hns) : 0.6 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 408.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 331.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 255.775 Mflops Seclr4(Backtransform (CPU)) : 0.060 68.545 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.7, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 154.689 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.160 995.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 235.882 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.7 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)) : 0.450 347.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 208.788 Mflops Seclr4(Backtransform (CPU)) : 0.670 6.179 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1304.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 434.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 210.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 143.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 336.754 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.8 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) : 0.2 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.470 338.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 216.626 Mflops Seclr4(Backtransform (CPU)) : 0.090 47.329 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 93.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 360.212 Mflops Seclr4(Backtransform (CPU)) : 0.170 23.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 342.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 235.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 268.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 349.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 221.291 Mflops Seclr4(Backtransform (CPU)) : 0.180 23.017 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 298.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 459.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 112.383 Mflops Seclr4(Backtransform (CPU)) : 0.700 5.919 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.4 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)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 323.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 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 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 157.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 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)) : 1.130 137.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 423.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.6 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)) : 0.380 419.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 139.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.7 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)) : 0.360 452.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 208.681 Mflops Seclr4(Backtransform (CPU)) : 0.200 21.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 1.6 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 212.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 214.237 Mflops Seclr4(Backtransform (CPU)) : 0.240 16.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1055.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 178.916 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 2.4 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 359.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 133.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 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)) : 0.160 1000.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 273.680 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.9 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)) : 0.230 715.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 223.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 143.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 97.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 260.330 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 478.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 235.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.1 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)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 0.5 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) : 0.1 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) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 212.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 108.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.6 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)) : 0.400 391.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 282.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 800.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 161.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.4 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)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.700 306.646 Mflops Seclr4(Backtransform (CPU)) : 0.270 15.619 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.2 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) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 266.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 243.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 315.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 351.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1162.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 361.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 792.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 203.517 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.6 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)) : 0.620 258.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 114.155 Mflops Seclr4(Backtransform (CPU)) : 0.070 58.970 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 2.6 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 -3.1209193 -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) : 0.1 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) : 0.3 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)) : 1.070 149.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 224.706 Mflops Seclr4(Backtransform (CPU)) : 0.080 51.599 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 533.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 213.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.2 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)) : 0.980 217.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.260 619.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 383.308 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 323.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.1 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 596.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 302.327 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 1.0 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 622.610 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 77.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.0 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)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 169.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 1.4 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) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 243.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 263.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 138.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 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)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 417.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 109.060 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.4 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)) : 0.330 485.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 130.964 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.5 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)) : 1.130 187.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.150 1067.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 201.387 Mflops Seclr4(Backtransform (CPU)) : 0.200 21.008 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 370.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 83.252 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1079.191 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 54.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 1.110 196.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.9 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)) : 0.500 325.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 246.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.8 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)) : 0.130 1279.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 205.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.969 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 262.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 285.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 119.905 Mflops Seclr4(Backtransform (CPU)) : 0.380 11.104 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.7, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 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)) : 0.450 357.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 196.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 574.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 223.596 Mflops Seclr4(Backtransform (CPU)) : 0.200 20.716 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 719.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 104.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.7 Wall Time for VxV (hns) : 0.1 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)) : 0.720 293.223 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 727.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 496.443 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1103.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 472.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 175.100 Mflops Seclr4(Backtransform (CPU)) : 0.100 40.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.4 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)) : 0.140 1162.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 83.795 Mflops Seclr4(Backtransform (CPU)) : 0.720 5.590 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.5, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 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)) : 1.380 120.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 114.347 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1022.921 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 175.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 581.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 210.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 120.344 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 155.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 337.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 109.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 449.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 181.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.8 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 87.006 Mflops Seclr4(Backtransform (CPU)) : 0.130 31.071 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 1.190 181.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 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)) : 0.160 331.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 174.011 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.2 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 989.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 135.916 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.350 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 530.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 190.802 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.410 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 200.277 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 914.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 444.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 182.852 Mflops Seclr4(Backtransform (CPU)) : 0.060 70.071 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.4 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)) : 0.400 411.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 167.498 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.4 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)) : 0.360 447.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 243.923 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 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)) : 0.310 519.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 219.033 Mflops Seclr4(Backtransform (CPU)) : 0.110 36.319 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 105.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.1 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 152.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 677.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 220.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 195.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.4 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)) : 0.120 1401.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 487.526 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.968 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 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) : 0.0 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) : 0.0 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 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 430.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 253.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 415.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 121.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 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)) : 0.340 463.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 279.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.0 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)) : 0.130 403.754 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 388.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 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 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 181.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 1.0 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 99.753 Mflops Seclr4(Backtransform (CPU)) : 0.050 84.032 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 1.5 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 483.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 389.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.1 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)) : 1.410 150.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 479.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 217.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 2.3 Wall Time for VxV (hns) : 0.3 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)) : 0.520 410.521 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 0.7 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) : 0.0 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)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 674.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 423.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 464.067 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 0.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 152.236 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 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 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 355.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 149.280 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 530.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 120.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 308.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 466.560 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 361.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 353.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.5 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)) : 0.340 468.294 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 115.377 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 640.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 667.096 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.360 149.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 647.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 105.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 213.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 159.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 2.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 296.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1143.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 194.064 Mflops Seclr4(Backtransform (CPU)) : 0.300 13.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 357.873 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 153.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1131.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 156.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 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)) : 2.960 70.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 2.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 435.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 82.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 2.9 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) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.9 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)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 77.760 Mflops Seclr4(Backtransform (CPU)) : 0.090 44.550 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.9 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)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 289.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 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)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 254.619 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.466 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 120.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 583.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 104.976 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.3 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 178.398 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.2 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)) : 0.360 437.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 65.001 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.650 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 439.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 469.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 145.035 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 304.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 203.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.7 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 219.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 184.117 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 122.745 Mflops Seclr4(Backtransform (CPU)) : 0.130 31.519 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.7, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 583.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 216.445 Mflops Seclr4(Backtransform (CPU)) : 0.080 51.941 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 521.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 260.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.1 Wall Time for VxV (hns) : 0.3 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 492.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 98.108 Mflops Seclr4(Backtransform (CPU)) : 0.060 69.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 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 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 340.718 Mflops Seclr4(Backtransform (CPU)) : 0.160 25.894 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 121.257 Mflops Seclr4(Backtransform (CPU)) : 0.040 103.959 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1371.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 132.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.5 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)) : 0.270 609.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 398.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 715.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 108.783 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.160 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.4 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)) : 0.830 190.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 72.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 308.753 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 492.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 187.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.6 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 519.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 249.596 Mflops Seclr4(Backtransform (CPU)) : 0.120 35.142 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 57 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)) : 2.920 73.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.3 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) : 0.3 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)) : 0.400 393.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 121.360 Mflops Seclr4(Backtransform (CPU)) : 0.200 20.776 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 330.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 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 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1103.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 344.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.140 1175.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 88.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 513.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 68.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1245.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 124.762 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 449.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.7, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1011.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 89.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1055.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 285.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.6 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)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 395.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.8 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 167.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 473.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 146.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 210.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 216.535 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 100.193 Mflops Seclr4(Backtransform (CPU)) : 0.480 8.759 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1265.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 348.289 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 234.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 235.993 Mflops Seclr4(Backtransform (CPU)) : 0.170 25.357 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 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 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 254.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 215.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.9 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 383.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 112.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 444.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 177.892 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 546.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 79.970 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 99.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 157.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 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)) : 0.560 290.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 187.093 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.040 1394.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1394.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 413.047 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.150 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.5 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 602.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 135.643 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.636 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 224.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 203.517 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.8 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)) : 2.170 100.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.150 1091.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 436.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 0.0 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 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 533.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 185.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.2 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)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 203.305 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 131.772 Mflops Seclr4(Backtransform (CPU)) : 0.180 22.933 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 271.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.7 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)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 245.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.966 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 616.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 159.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.187 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 1.980 83.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 230.971 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 493.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 185.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.7 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)) : 0.200 813.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 0.5 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) : 0.0 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) : 0.0 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)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 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) : 0.1 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) : 0.4 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)) : 0.330 493.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 96.457 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.330 477.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 117.951 Mflops Seclr4(Backtransform (CPU)) : 0.300 13.608 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 186.415 Mflops Seclr4(Backtransform (CPU)) : 0.200 20.419 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.250 651.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 104.341 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.8 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)) : 0.140 1162.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 108.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 235.941 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 278.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 143.192 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.993 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.1 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)) : 0.270 583.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 160.269 Mflops Seclr4(Backtransform (CPU)) : 0.130 31.403 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.912 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 0.8 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 674.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 263.217 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.653 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 106.324 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 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)) : 1.150 183.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1131.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 113.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 656.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.060 38.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 124.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.4 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)) : 0.400 402.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 139.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1252.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 301.428 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.3 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) : 0.9 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 136.606 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 261.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.830 44.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 719.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 108.267 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.9 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 272.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1000.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 99.753 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.7 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)) : 0.360 442.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.150 51.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 298.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 222.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 384.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 412.793 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.757 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 121.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 215.838 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.450 346.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 194.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 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)) : 0.360 437.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 304.278 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.4 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)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 366.294 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.300 524.880 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 101.918 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 2.4 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) : 0.1 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.320 497.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 424.587 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.1 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 144.603 Mflops Seclr4(Backtransform (CPU)) : 0.100 40.244 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 140.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 303.088 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.800 90.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 173.193 Mflops Seclr4(Backtransform (CPU)) : 0.150 27.427 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.4 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)) : 0.370 432.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 74.902 Mflops Seclr4(Backtransform (CPU)) : 0.120 35.013 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 100.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 182.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 447.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 88.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 90.384 Mflops Seclr4(Backtransform (CPU)) : 0.380 10.895 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 416.262 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.7 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 583.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 223.353 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 619.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 228.353 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1162.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 91.573 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 290.813 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 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)) : 0.300 530.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 299.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 192.994 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 88.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 312.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 202.184 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 1.1 Wall Time for VxV (hns) : 0.2 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 213.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 73.561 Mflops Seclr4(Backtransform (CPU)) : 0.290 14.382 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 177.399 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.6 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)) : 0.260 619.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 155.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1149.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 73.764 Mflops Seclr4(Backtransform (CPU)) : 0.090 46.034 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.280 574.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 208.400 Mflops Seclr4(Backtransform (CPU)) : 0.130 32.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 437.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 237.185 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.5 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)) : 0.700 306.646 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 539.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 145.837 Mflops Seclr4(Backtransform (CPU)) : 0.150 28.217 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 353.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 442.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 189.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 227.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.1 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 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)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 574.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 146.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.427 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1011.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 237.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.0 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)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 581.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 192.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1175.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 217.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.967 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 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)) : 0.330 493.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 133.968 Mflops Seclr4(Backtransform (CPU)) : 0.220 19.310 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 1.0 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)) : 0.780 210.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 304.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 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)) : 0.530 409.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 156.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 419.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 312.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 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 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 500.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 89.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.7 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)) : 0.390 419.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 136.389 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 0.8 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)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 281.855 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.3 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)) : 2.480 64.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 233.290 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 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 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 658.266 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 274.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 292.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 160.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 2.1 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)) : 0.360 457.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 96.662 Mflops Seclr4(Backtransform (CPU)) : 0.190 22.128 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.870 245.369 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.310 519.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 346.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 113.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 115.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 351.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 181.377 Mflops Seclr4(Backtransform (CPU)) : 0.040 102.102 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.2 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 84.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 172.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.1 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 581.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 179.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.3 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)) : 0.280 587.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 154.523 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.3 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.150 1085.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 344.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.5 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)) : 0.230 707.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 310.041 Mflops Seclr4(Backtransform (CPU)) : 0.130 32.105 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 530.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 113.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.5 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)) : 0.250 643.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 233.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 1.9 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 312.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 172.596 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.2 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)) : 0.450 369.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 187.994 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.031 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 54 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)) : 1.140 190.376 Mflops Seclr4(Backtransform (CPU)) : 0.210 19.165 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 497.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 307.672 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.8 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)) : 0.150 1085.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 123.312 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.6 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 309.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 109.516 Mflops Seclr4(Backtransform (CPU)) : 0.090 45.212 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 454.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 71.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 268.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 123.588 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 227.096 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.279 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 1.1 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)) : 0.380 419.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 191.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.4 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)) : 0.380 425.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 266.467 Mflops Seclr4(Backtransform (CPU)) : 0.050 83.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 102.630 Mflops Seclr4(Backtransform (CPU)) : 0.200 20.271 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.320 497.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 275.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 389.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.1 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) : 0.0 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)) : 0.190 283.998 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 93.436 Mflops Seclr4(Backtransform (CPU)) : 0.110 36.453 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.810 88.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 252.532 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 239.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 303.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.510 61.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 196.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.270 583.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 299.931 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 586.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 490.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 175.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 267.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 110.122 Mflops Seclr4(Backtransform (CPU)) : 0.230 17.434 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 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)) : 0.140 1162.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 180.857 Mflops Seclr4(Backtransform (CPU)) : 0.160 25.154 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.3 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)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 104.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 995.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 206.110 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 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)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 255.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 92.597 Mflops Seclr4(Backtransform (CPU)) : 0.090 46.341 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 0.270 573.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 261.357 Mflops Seclr4(Backtransform (CPU)) : 0.220 18.678 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 347.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 206.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 198.845 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 307.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 355.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 231.986 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.140 1143.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 270.216 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 194.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 121.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.3 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)) : 0.420 379.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 471.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 502.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 100.303 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 290.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 262.440 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 102.918 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 910.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 105.343 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.9 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)) : 0.140 1131.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 211.121 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.3 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)) : 0.320 505.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 161.073 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 313.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 219.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 227.096 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.279 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 1.030 154.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 75.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.1, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1238.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 233.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 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)) : 0.750 212.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 262.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 296.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 284.628 Mflops Seclr4(Backtransform (CPU)) : 0.070 60.023 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 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)) : 2.170 99.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 328.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 252.532 Mflops Seclr4(Backtransform (CPU)) : 0.120 35.142 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 170.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 477.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.6 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) : 0.0 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) : 0.6 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)) : 0.590 272.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 81.928 Mflops Seclr4(Backtransform (CPU)) : 0.190 21.806 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for phase (hamilt) : 0.0 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 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 416.262 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 241.243 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 269.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 154.959 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.127 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 1.160 185.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.300 536.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 92.125 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 159.580 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 325.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 159.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1097.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 215.120 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.2 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) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 539.595 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 437.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 140.155 Mflops Seclr4(Backtransform (CPU)) : 0.080 51.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.8 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)) : 0.350 457.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 211.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 222.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 150.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 355.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 60.302 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.5 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)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 162.056 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 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)) : 0.130 1252.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 197.299 Mflops Seclr4(Backtransform (CPU)) : 0.190 21.966 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 335.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 351.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 175.023 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 164.415 Mflops Seclr4(Backtransform (CPU)) : 0.360 11.593 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 166.774 Mflops Seclr4(Backtransform (CPU)) : 0.040 103.197 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 292.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 376.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 513.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 171.204 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 842.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 209.285 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 1.7 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)) : 0.340 470.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 153.576 Mflops Seclr4(Backtransform (CPU)) : 0.090 45.046 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.500 108.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1085.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 192.061 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.430 374.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 129.309 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 2.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 452.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 130.740 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 813.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 80.084 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 388.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 228.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 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)) : 0.680 234.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 142.479 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 265.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 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)) : 0.130 1252.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 271.286 Mflops Seclr4(Backtransform (CPU)) : 0.070 57.494 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.7 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 561.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 116.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1252.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 274.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 96.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 351.912 Mflops Seclr4(Backtransform (CPU)) : 0.130 30.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.8 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)) : 0.310 505.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 264.288 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.680 77.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 88.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1020.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 215.677 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 75.901 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 619.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 363.817 Mflops Seclr4(Backtransform (CPU)) : 0.180 23.017 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 110.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 210.443 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.5 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.140 75.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 183.463 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.171 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 223.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 191.757 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 182.567 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 389.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 86.512 Mflops Seclr4(Backtransform (CPU)) : 0.090 45.025 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.9 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) : 0.0 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)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 516.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 131.772 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 418.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 149.618 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.2 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1290.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 56.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 149.618 Mflops Seclr4(Backtransform (CPU)) : 0.130 31.610 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 4.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 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)) : 0.820 253.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.220 237.259 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 579.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 105.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.5 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) : 0.3 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) : 3.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.510 104.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 180.993 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 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 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 466.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 456.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 502.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 168.803 Mflops Seclr4(Backtransform (CPU)) : 0.080 50.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 2.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 248.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 391.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 222.115 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 0.520 301.136 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 161.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 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)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 355.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 273.195 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 0.9 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) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 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)) : 0.390 401.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 226.943 Mflops Seclr4(Backtransform (CPU)) : 0.110 37.636 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 260.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 114.719 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 342.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1297.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 377.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.3 Wall Time for VxV (hns) : 0.3 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 202.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 164.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.3, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.1 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)) : 0.340 470.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 135.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 57 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)) : 0.890 238.532 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 1.0 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) : 0.3 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) : 0.0 Time for VxV (hns) : 1.6 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)) : 0.290 552.079 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 234.583 Mflops Seclr4(Backtransform (CPU)) : 0.090 46.684 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.1 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)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 251.334 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.2 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)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 192.994 Mflops Seclr4(Backtransform (CPU)) : 0.160 25.704 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 195.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 90.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 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)) : 0.370 423.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 173.990 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 463.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 190.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.3 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)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 118.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.8 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 884.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 81.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.5 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)) : 0.840 252.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 217.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 606.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 250.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 266.838 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.1 55 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)) : 1.400 150.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 276.253 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 291.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 2.4 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 154.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 126.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 66.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 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)) : 0.770 275.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 552.079 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 117.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 112.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 433.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 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)) : 0.660 323.440 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 224.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.170 74.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 66.412 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 5.7 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.2 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)) : 1.140 140.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 257.194 Mflops Seclr4(Backtransform (CPU)) : 0.200 20.271 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.240 667.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 284.628 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 442.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 139.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 396.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.7 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) : 0.0 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)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 228.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 149.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.990 219.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 458.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 357.979 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 471.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 0.6 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) : 0.0 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) : 0.7 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)) : 0.140 1149.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 243.923 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.757 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.5 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)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 359.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1371.388 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 225.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 199.475 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 121.311 Mflops Seclr4(Backtransform (CPU)) : 0.120 34.272 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 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)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 314.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 169.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.4 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)) : 0.140 1099.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 164.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.140 1118.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 66.919 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for phase (hamilt) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 268.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 204.971 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.230 41.732 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) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.2 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 195.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 176.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 320.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 496.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 201.295 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 374.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 241.324 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.650 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 167.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 129.447 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 432.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 299.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 114.081 Mflops Seclr4(Backtransform (CPU)) : 0.620 6.536 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 305.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.260 612.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 331.709 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.3 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)) : 1.060 146.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 228.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.1 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)) : 0.370 413.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 96.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.935 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.380 400.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 147.124 Mflops Seclr4(Backtransform (CPU)) : 0.300 13.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1283.255 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 466.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.032 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 0.6 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) : 0.1 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) : 0.0 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)) : 0.250 619.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 126.670 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.169 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 247.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 183.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 219.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 90.850 Mflops Seclr4(Backtransform (CPU)) : 0.190 21.925 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 305.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.2 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 82.104 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 310.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 527.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 117.944 Mflops Seclr4(Backtransform (CPU)) : 0.220 18.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 56 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)) : 0.590 357.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 2.0 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)) : 0.230 673.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 210.686 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.858 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 208.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 175.488 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.4 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)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 133.325 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.8 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)) : 1.650 123.049 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.073 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 845.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 234.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 98.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 973.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 144.186 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1124.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 132.881 Mflops Seclr4(Backtransform (CPU)) : 0.090 46.170 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 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)) : 0.150 355.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 124.111 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.279 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 804.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 320.376 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.9 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.480 35.662 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 155.236 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 1.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 304.278 Mflops Seclr4(Backtransform (CPU)) : 0.100 40.095 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 354.002 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 609.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 220.686 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.2 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 405.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 256.651 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.800 194.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 223.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1304.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 782.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 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) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.300 49.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 510.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 206.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 612.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 400.554 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1407.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 170.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.160 973.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 66.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 656.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 135.453 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 219.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 346.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 1.0 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)) : 0.430 366.195 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 88.963 Mflops Seclr4(Backtransform (CPU)) : 0.080 52.852 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.100 50.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 253.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 276.253 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 192.617 Mflops Seclr4(Backtransform (CPU)) : 0.070 58.320 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 2.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 205.835 Mflops Seclr4(Backtransform (CPU)) : 0.060 68.040 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.2 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) : 0.2 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1137.286 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 294.852 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 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)) : 1.070 147.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 225.755 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.580 271.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 707.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 203.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1099.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 129.950 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 513.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 148.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.690 94.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 125.617 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 494.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 209.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1304.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 423.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 179.989 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1701.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 425.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 77.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.559 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.0 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) : 0.2 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) : 0.6 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 556.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 131.410 Mflops Seclr4(Backtransform (CPU)) : 0.070 56.855 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.470 335.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 184.168 Mflops Seclr4(Backtransform (CPU)) : 0.060 66.825 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 338.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 102.786 Mflops Seclr4(Backtransform (CPU)) : 0.460 8.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1254.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 579.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 141.379 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.038 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 261.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 113.437 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.320 492.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 154.376 Mflops Seclr4(Backtransform (CPU)) : 0.500 8.456 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 114.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 565.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 178.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 207.628 Mflops Seclr4(Backtransform (CPU)) : 0.290 13.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.5 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)) : 0.300 516.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 222.013 Mflops Seclr4(Backtransform (CPU)) : 0.250 15.860 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.710 90.053 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 72.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.516 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 172.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.071 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 549.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 277.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 76.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 250.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.795 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1268.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 692.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 82.533 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 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)) : 1.500 139.968 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.9 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 568.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 187.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 347.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 294.067 Mflops Seclr4(Backtransform (CPU)) : 0.110 36.975 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.5 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 377.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 91.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 176.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 108.706 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 197.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 174.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.107 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.4 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)) : 3.000 50.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 131.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.738 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 150.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 588.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 119.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 72.550 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.387 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.0 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 210.192 Mflops Seclr4(Backtransform (CPU)) : 0.170 24.192 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 285.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.1 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.500 318.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 73.205 Mflops Seclr4(Backtransform (CPU)) : 0.170 24.192 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 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)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 715.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 179.446 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 162.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 379.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 182.130 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 437.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.7 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) : 0.0 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) : 0.7 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)) : 0.980 158.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 276.837 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.500 311.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 183.741 Mflops Seclr4(Backtransform (CPU)) : 0.060 69.949 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1049.760 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 542.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 93.729 Mflops Seclr4(Backtransform (CPU)) : 0.100 42.282 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 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)) : 1.510 106.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 55.899 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 5.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.650 242.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 132.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 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)) : 0.270 596.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 88.334 Mflops Seclr4(Backtransform (CPU)) : 0.220 18.832 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 78.647 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 507.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 368.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 663.417 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 90.338 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 513.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 73.793 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.327 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1268.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1015.155 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 327.469 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.303 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 573.534 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.530 61.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 480.168 Mflops Seclr4(Backtransform (CPU)) : 0.080 51.366 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 595.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 179.541 Mflops Seclr4(Backtransform (CPU)) : 0.160 25.683 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 342.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 170.693 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 2.1 Wall Time for VxV (hns) : 0.3 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 513.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 136.086 Mflops Seclr4(Backtransform (CPU)) : 0.100 41.127 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.040 1304.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 254.619 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.330 477.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 187.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 1.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 379.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 77.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.7 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1145.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 136.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.305 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2523.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1009.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 79.485 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.965 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.8, HORB = 0.0, DIAG = 2.7 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) : 0.3 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) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.580 268.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 111.628 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 2.7 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 219.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 195.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 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)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 226.943 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 1.460 141.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 158.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 134.823 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.270 579.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 242.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.3 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) : 1.5 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 214.049 Mflops Seclr4(Backtransform (CPU)) : 0.430 9.424 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.2 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 396.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 230.757 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.385 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 250.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 536.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 346.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 179.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 98.485 Mflops Seclr4(Backtransform (CPU)) : 0.060 68.999 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.310 505.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 160.606 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 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)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 266.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 123.501 Mflops Seclr4(Backtransform (CPU)) : 0.060 68.040 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.4 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)) : 0.370 430.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 152.729 Mflops Seclr4(Backtransform (CPU)) : 0.170 24.192 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 368.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 263.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 129.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.8 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) : 0.0 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 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 216.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 92.691 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 692.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 274.366 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.140 370.764 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 622.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 177.460 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.2 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 154.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 121.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 286.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 198.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 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)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 79.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 128.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 273.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1112.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 114.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.6 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)) : 0.260 612.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 246.853 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 381.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1240.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 103.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 407.305 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1672.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1075.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 218.216 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.385 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 0.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1283.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 250.391 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.397 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.970 209.310 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 67.475 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 460.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 208.788 Mflops Seclr4(Backtransform (CPU)) : 0.140 29.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 107.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 139.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 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)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 435.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 119.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.870 178.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 150.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 188.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 147.616 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.309 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5047.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1261.829 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 80.757 Mflops Seclr4(Backtransform (CPU)) : 0.010 404.827 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.7 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)) : 1.220 125.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 217.206 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.935 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 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)) : 1.560 130.881 Mflops Seclr4(Backtransform (CPU)) : 0.260 15.687 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.860 59.353 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 382.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 137.955 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 1.2 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)) : 0.580 269.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 152.400 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 1.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.360 148.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 222.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 215.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 562.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 101.426 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.120 1356.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 281.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 0.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.410 371.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 101.010 Mflops Seclr4(Backtransform (CPU)) : 0.060 66.536 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.2 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)) : 0.460 331.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 66.350 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1254.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 418.247 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.234 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 951.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 173.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1268.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1171.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 116.685 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for us (hamilt) : 0.0 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) : 1.8 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 113.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 353.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 191.255 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 272.171 Mflops Seclr4(Backtransform (CPU)) : 0.060 68.545 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.6 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)) : 0.390 417.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 79.498 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.8 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)) : 0.330 461.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 136.262 Mflops Seclr4(Backtransform (CPU)) : 0.130 30.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.180 827.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 194.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1617.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1119.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 107.206 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 525.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 390.444 Mflops Seclr4(Backtransform (CPU)) : 0.090 45.150 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 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)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1368.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 204.855 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.309 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.1 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1701.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1093.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 146.888 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.780 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.3 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) : 0.7 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)) : 0.300 527.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 87.602 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.4 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)) : 0.220 723.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 216.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1061.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 179.910 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 183.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 437.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 116.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 1.2 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)) : 0.590 246.664 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 126.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1617.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 582.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 143.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.7 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)) : 2.160 93.996 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 442.849 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 99.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 537.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 386.074 Mflops Seclr4(Backtransform (CPU)) : 0.200 19.812 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.0 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) : 0.0 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) : 2.2 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)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 198.405 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 616.204 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.187 Mflops TIME HAMILT (CPU) = 0.1, 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.420 396.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 128.973 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.187 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1240.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2126.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 431.528 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.5 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)) : 0.130 1145.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 342.246 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 0.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.030 1580.407 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 458.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 379.298 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 451.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 374.533 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 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) : 0.0 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) : 0.0 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)) : 0.030 1617.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 765.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 220.502 Mflops Seclr4(Backtransform (CPU)) : 0.020 193.673 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.120 1212.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 136.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 193.673 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1171.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 189.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 0.3 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)) : 0.280 581.326 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 401.905 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 54 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)) : 0.930 228.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.1 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: 2.0 (INIT = 0.1 + K-POINTS = 2.0) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 554.000087976456 Maximum CPU time: 2372.62000000000