blebleble 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 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 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 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 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 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03941 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875553 -1.9875553 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814880 -1.9814880 -1.9778443 -1.9778443 -1.9776730 -1.9776730 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746871 -1.9746871 -1.9730922 -1.9730922 -0.3492931 -0.3492931 -0.1654411 -0.1654411 0.1611516 0.1611516 0.4316221 0.4316221 0.4584098 0.4584098 0.5404498 0.5404498 0.5408304 0.5408304 0.5787687 0.5787687 0.6092067 0.6092067 0.8523247 0.8523247 0.8963618 0.8963618 0.9345399 0.9345399 1.0491536 1.0491536 1.1481476 1.1481476 1.2412846 1.2412846 1.2971832 1.2971832 1.5026451 1.5026451 1.6086408 1.6086408 1.7138686 1.7138686 1.7516145 1.7516145 1.8713922 1.8713922 1.9050484 1.9050484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04054 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875553 -1.9875553 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814879 -1.9814879 -1.9778442 -1.9778442 -1.9776730 -1.9776730 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746870 -1.9746870 -1.9730923 -1.9730923 -0.3492751 -0.3492751 -0.1654963 -0.1654963 0.1612383 0.1612383 0.4315686 0.4315686 0.4584690 0.4584690 0.5404470 0.5404470 0.5408264 0.5408264 0.5787187 0.5787187 0.6092100 0.6092100 0.8520224 0.8520224 0.8966473 0.8966473 0.9345598 0.9345598 1.0491193 1.0491193 1.1478620 1.1478620 1.2416873 1.2416873 1.2972187 1.2972187 1.5025955 1.5025955 1.6087028 1.6087028 1.7137217 1.7137217 1.7513986 1.7513986 1.8718361 1.8718361 1.9050269 1.9050269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04167 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814879 -1.9814879 -1.9778441 -1.9778441 -1.9776730 -1.9776730 -1.9772705 -1.9772705 -1.9766516 -1.9766516 -1.9746869 -1.9746869 -1.9730924 -1.9730924 -0.3492566 -0.3492566 -0.1655531 -0.1655531 0.1613274 0.1613274 0.4315138 0.4315138 0.4585297 0.4585297 0.5404441 0.5404441 0.5408223 0.5408223 0.5786673 0.5786673 0.6092134 0.6092134 0.8517159 0.8517159 0.8969367 0.8969367 0.9345804 0.9345804 1.0490840 1.0490840 1.1475716 1.1475716 1.2420977 1.2420977 1.2972555 1.2972555 1.5025445 1.5025445 1.6087666 1.6087666 1.7135672 1.7135672 1.7511839 1.7511839 1.8722886 1.8722886 1.9050048 1.9050048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04279 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814879 -1.9814879 -1.9778441 -1.9778441 -1.9776730 -1.9776730 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746868 -1.9746868 -1.9730925 -1.9730925 -0.3492376 -0.3492376 -0.1656114 -0.1656114 0.1614189 0.1614189 0.4314577 0.4314577 0.4585918 0.4585918 0.5404412 0.5404412 0.5408181 0.5408181 0.5786146 0.5786146 0.6092169 0.6092169 0.8514051 0.8514051 0.8972296 0.8972296 0.9346015 0.9346015 1.0490477 1.0490477 1.1472767 1.1472767 1.2425155 1.2425155 1.2972937 1.2972937 1.5024922 1.5024922 1.6088321 1.6088321 1.7134048 1.7134048 1.7509708 1.7509708 1.8727493 1.8727493 1.9049820 1.9049820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04392 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875552 -1.9875552 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814879 -1.9814879 -1.9778440 -1.9778440 -1.9776731 -1.9776731 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746866 -1.9746866 -1.9730925 -1.9730925 -0.3492181 -0.3492181 -0.1656712 -0.1656712 0.1615128 0.1615128 0.4314004 0.4314004 0.4586552 0.4586552 0.5404382 0.5404382 0.5408138 0.5408138 0.5785605 0.5785605 0.6092204 0.6092204 0.8510904 0.8510904 0.8975260 0.8975260 0.9346231 0.9346231 1.0490105 1.0490105 1.1469775 1.1469775 1.2429406 1.2429406 1.2973334 1.2973334 1.5024386 1.5024386 1.6088993 1.6088993 1.7132342 1.7132342 1.7507598 1.7507598 1.8732182 1.8732182 1.9049586 1.9049586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04505 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875551 -1.9875551 -1.9837754 -1.9837754 -1.9834367 -1.9834367 -1.9814878 -1.9814878 -1.9778439 -1.9778439 -1.9776731 -1.9776731 -1.9772705 -1.9772705 -1.9766515 -1.9766515 -1.9746865 -1.9746865 -1.9730926 -1.9730926 -0.3491981 -0.3491981 -0.1657325 -0.1657325 0.1616090 0.1616090 0.4313419 0.4313419 0.4587200 0.4587200 0.5404351 0.5404351 0.5408094 0.5408094 0.5785051 0.5785051 0.6092241 0.6092241 0.8507718 0.8507718 0.8978257 0.8978257 0.9346453 0.9346453 1.0489724 1.0489724 1.1466740 1.1466740 1.2433727 1.2433727 1.2973746 1.2973746 1.5023837 1.5023837 1.6089682 1.6089682 1.7130552 1.7130552 1.7505513 1.7505513 1.8736948 1.8736948 1.9049345 1.9049345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04617 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875551 -1.9875551 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778438 -1.9778438 -1.9776731 -1.9776731 -1.9772704 -1.9772704 -1.9766514 -1.9766514 -1.9746864 -1.9746864 -1.9730927 -1.9730927 -0.3491776 -0.3491776 -0.1657953 -0.1657953 0.1617076 0.1617076 0.4312822 0.4312822 0.4587862 0.4587862 0.5404319 0.5404319 0.5408048 0.5408048 0.5784484 0.5784484 0.6092278 0.6092278 0.8504495 0.8504495 0.8981284 0.8981284 0.9346681 0.9346681 1.0489333 1.0489333 1.1463665 1.1463665 1.2438116 1.2438116 1.2974173 1.2974173 1.5023275 1.5023275 1.6090388 1.6090388 1.7128676 1.7128676 1.7503459 1.7503459 1.8741790 1.8741790 1.9049098 1.9049098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04730 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875550 -1.9875550 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778438 -1.9778438 -1.9776731 -1.9776731 -1.9772704 -1.9772704 -1.9766514 -1.9766514 -1.9746863 -1.9746863 -1.9730928 -1.9730928 -0.3491566 -0.3491566 -0.1658596 -0.1658596 0.1618087 0.1618087 0.4312212 0.4312212 0.4588537 0.4588537 0.5404287 0.5404287 0.5408001 0.5408001 0.5783903 0.5783903 0.6092317 0.6092317 0.8501237 0.8501237 0.8984341 0.8984341 0.9346914 0.9346914 1.0488932 1.0488932 1.1460553 1.1460553 1.2442570 1.2442570 1.2974617 1.2974617 1.5022700 1.5022700 1.6091112 1.6091112 1.7126710 1.7126710 1.7501439 1.7501439 1.8746706 1.8746706 1.9048845 1.9048845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04842 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875550 -1.9875550 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814878 -1.9814878 -1.9778437 -1.9778437 -1.9776732 -1.9776732 -1.9772704 -1.9772704 -1.9766513 -1.9766513 -1.9746862 -1.9746862 -1.9730929 -1.9730929 -0.3491351 -0.3491351 -0.1659253 -0.1659253 0.1619120 0.1619120 0.4311591 0.4311591 0.4589225 0.4589225 0.5404254 0.5404254 0.5407953 0.5407953 0.5783309 0.5783309 0.6092356 0.6092356 0.8497944 0.8497944 0.8987426 0.8987426 0.9347153 0.9347153 1.0488522 1.0488522 1.1457404 1.1457404 1.2447087 1.2447087 1.2975076 1.2975076 1.5022113 1.5022113 1.6091853 1.6091853 1.7124654 1.7124654 1.7499459 1.7499459 1.8751693 1.8751693 1.9048585 1.9048585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04955 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875549 -1.9875549 -1.9837753 -1.9837753 -1.9834368 -1.9834368 -1.9814877 -1.9814877 -1.9778436 -1.9778436 -1.9776732 -1.9776732 -1.9772703 -1.9772703 -1.9766513 -1.9766513 -1.9746861 -1.9746861 -1.9730930 -1.9730930 -0.3491131 -0.3491131 -0.1659926 -0.1659926 0.1620178 0.1620178 0.4310959 0.4310959 0.4589926 0.4589926 0.5404220 0.5404220 0.5407904 0.5407904 0.5782701 0.5782701 0.6092396 0.6092396 0.8494619 0.8494619 0.8990537 0.8990537 0.9347397 0.9347397 1.0488102 1.0488102 1.1454221 1.1454221 1.2451665 1.2451665 1.2975552 1.2975552 1.5021513 1.5021513 1.6092611 1.6092611 1.7122504 1.7122504 1.7497521 1.7497521 1.8756748 1.8756748 1.9048319 1.9048319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05068 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875549 -1.9875549 -1.9837753 -1.9837753 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778435 -1.9778435 -1.9776732 -1.9776732 -1.9772703 -1.9772703 -1.9766513 -1.9766513 -1.9746859 -1.9746859 -1.9730931 -1.9730931 -0.3490905 -0.3490905 -0.1660613 -0.1660613 0.1621259 0.1621259 0.4310314 0.4310314 0.4590640 0.4590640 0.5404185 0.5404185 0.5407854 0.5407854 0.5782080 0.5782080 0.6092437 0.6092437 0.8491263 0.8491263 0.8993673 0.8993673 0.9347647 0.9347647 1.0487673 1.0487673 1.1451005 1.1451005 1.2456301 1.2456301 1.2976046 1.2976046 1.5020900 1.5020900 1.6093386 1.6093386 1.7120258 1.7120258 1.7495632 1.7495632 1.8761870 1.8761870 1.9048046 1.9048046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05180 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875548 -1.9875548 -1.9837753 -1.9837753 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778435 -1.9778435 -1.9776733 -1.9776733 -1.9772703 -1.9772703 -1.9766512 -1.9766512 -1.9746858 -1.9746858 -1.9730932 -1.9730932 -0.3490675 -0.3490675 -0.1661316 -0.1661316 0.1622363 0.1622363 0.4309659 0.4309659 0.4591366 0.4591366 0.5404150 0.5404150 0.5407802 0.5407802 0.5781446 0.5781446 0.6092479 0.6092479 0.8487877 0.8487877 0.8996833 0.8996833 0.9347903 0.9347903 1.0487235 1.0487235 1.1447758 1.1447758 1.2460994 1.2460994 1.2976558 1.2976558 1.5020275 1.5020275 1.6094179 1.6094179 1.7117915 1.7117915 1.7493794 1.7493794 1.8767055 1.8767055 1.9047766 1.9047766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05293 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875548 -1.9875548 -1.9837752 -1.9837752 -1.9834369 -1.9834369 -1.9814877 -1.9814877 -1.9778434 -1.9778434 -1.9776733 -1.9776733 -1.9772703 -1.9772703 -1.9766512 -1.9766512 -1.9746857 -1.9746857 -1.9730933 -1.9730933 -0.3490440 -0.3490440 -0.1662033 -0.1662033 0.1623491 0.1623491 0.4308992 0.4308992 0.4592105 0.4592105 0.5404113 0.5404113 0.5407749 0.5407749 0.5780799 0.5780799 0.6092522 0.6092522 0.8484461 0.8484461 0.9000016 0.9000016 0.9348164 0.9348164 1.0486787 1.0486787 1.1444482 1.1444482 1.2465741 1.2465741 1.2977088 1.2977088 1.5019637 1.5019637 1.6094988 1.6094988 1.7115472 1.7115472 1.7492012 1.7492012 1.8772303 1.8772303 1.9047480 1.9047480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05405 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875547 -1.9875547 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778433 -1.9778433 -1.9776733 -1.9776733 -1.9772702 -1.9772702 -1.9766511 -1.9766511 -1.9746856 -1.9746856 -1.9730934 -1.9730934 -0.3490200 -0.3490200 -0.1662764 -0.1662764 0.1624643 0.1624643 0.4308315 0.4308315 0.4592855 0.4592855 0.5404077 0.5404077 0.5407695 0.5407695 0.5780139 0.5780139 0.6092565 0.6092565 0.8481018 0.8481018 0.9003219 0.9003219 0.9348431 0.9348431 1.0486330 1.0486330 1.1441179 1.1441179 1.2470540 1.2470540 1.2977637 1.2977637 1.5018987 1.5018987 1.6095815 1.6095815 1.7112928 1.7112928 1.7490288 1.7490288 1.8777610 1.8777610 1.9047187 1.9047187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05518 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875546 -1.9875546 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778432 -1.9778432 -1.9776734 -1.9776734 -1.9772702 -1.9772702 -1.9766511 -1.9766511 -1.9746854 -1.9746854 -1.9730935 -1.9730935 -0.3489955 -0.3489955 -0.1663511 -0.1663511 0.1625818 0.1625818 0.4307626 0.4307626 0.4593618 0.4593618 0.5404039 0.5404039 0.5407639 0.5407639 0.5779466 0.5779466 0.6092610 0.6092610 0.8477548 0.8477548 0.9006443 0.9006443 0.9348703 0.9348703 1.0485863 1.0485863 1.1437850 1.1437850 1.2475388 1.2475388 1.2978205 1.2978205 1.5018325 1.5018325 1.6096658 1.6096658 1.7110282 1.7110282 1.7488628 1.7488628 1.8782975 1.8782975 1.9046887 1.9046887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05631 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875546 -1.9875546 -1.9837752 -1.9837752 -1.9834370 -1.9834370 -1.9814876 -1.9814876 -1.9778431 -1.9778431 -1.9776734 -1.9776734 -1.9772701 -1.9772701 -1.9766510 -1.9766510 -1.9746853 -1.9746853 -1.9730936 -1.9730936 -0.3489705 -0.3489705 -0.1664271 -0.1664271 0.1627016 0.1627016 0.4306927 0.4306927 0.4594393 0.4594393 0.5404001 0.5404001 0.5407582 0.5407582 0.5778779 0.5778779 0.6092655 0.6092655 0.8474053 0.8474053 0.9009686 0.9009686 0.9348981 0.9348981 1.0485387 1.0485387 1.1434497 1.1434497 1.2480284 1.2480284 1.2978794 1.2978794 1.5017650 1.5017650 1.6097519 1.6097519 1.7107531 1.7107531 1.7487034 1.7487034 1.8788395 1.8788395 1.9046581 1.9046581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05743 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875545 -1.9875545 -1.9837752 -1.9837752 -1.9834371 -1.9834371 -1.9814876 -1.9814876 -1.9778430 -1.9778430 -1.9776734 -1.9776734 -1.9772701 -1.9772701 -1.9766510 -1.9766510 -1.9746851 -1.9746851 -1.9730937 -1.9730937 -0.3489450 -0.3489450 -0.1665047 -0.1665047 0.1628238 0.1628238 0.4306217 0.4306217 0.4595179 0.4595179 0.5403961 0.5403961 0.5407524 0.5407524 0.5778080 0.5778080 0.6092701 0.6092701 0.8470533 0.8470533 0.9012946 0.9012946 0.9349265 0.9349265 1.0484901 1.0484901 1.1431121 1.1431121 1.2485224 1.2485224 1.2979403 1.2979403 1.5016964 1.5016964 1.6098397 1.6098397 1.7104674 1.7104674 1.7485509 1.7485509 1.8793867 1.8793867 1.9046268 1.9046268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05856 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875545 -1.9875545 -1.9837751 -1.9837751 -1.9834371 -1.9834371 -1.9814875 -1.9814875 -1.9778429 -1.9778429 -1.9776735 -1.9776735 -1.9772701 -1.9772701 -1.9766509 -1.9766509 -1.9746850 -1.9746850 -1.9730938 -1.9730938 -0.3489190 -0.3489190 -0.1665837 -0.1665837 0.1629483 0.1629483 0.4305497 0.4305497 0.4595977 0.4595977 0.5403922 0.5403922 0.5407465 0.5407465 0.5777368 0.5777368 0.6092749 0.6092749 0.8466989 0.8466989 0.9016223 0.9016223 0.9349554 0.9349554 1.0484406 1.0484406 1.1427724 1.1427724 1.2490208 1.2490208 1.2980034 1.2980034 1.5016265 1.5016265 1.6099292 1.6099292 1.7101711 1.7101711 1.7484056 1.7484056 1.8799391 1.8799391 1.9045948 1.9045948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05968 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875544 -1.9875544 -1.9837751 -1.9837751 -1.9834371 -1.9834371 -1.9814875 -1.9814875 -1.9778428 -1.9778428 -1.9776735 -1.9776735 -1.9772700 -1.9772700 -1.9766509 -1.9766509 -1.9746848 -1.9746848 -1.9730939 -1.9730939 -0.3488925 -0.3488925 -0.1666641 -0.1666641 0.1630751 0.1630751 0.4304767 0.4304767 0.4596786 0.4596786 0.5403881 0.5403881 0.5407404 0.5407404 0.5776643 0.5776643 0.6092797 0.6092797 0.8463422 0.8463422 0.9019516 0.9019516 0.9349849 0.9349849 1.0483902 1.0483902 1.1424307 1.1424307 1.2495232 1.2495232 1.2980688 1.2980688 1.5015555 1.5015555 1.6100203 1.6100203 1.7098640 1.7098640 1.7482678 1.7482678 1.8804964 1.8804964 1.9045622 1.9045622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06081 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875544 -1.9875544 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814875 -1.9814875 -1.9778427 -1.9778427 -1.9776736 -1.9776736 -1.9772700 -1.9772700 -1.9766508 -1.9766508 -1.9746847 -1.9746847 -1.9730940 -1.9730940 -0.3488655 -0.3488655 -0.1667460 -0.1667460 0.1632042 0.1632042 0.4304027 0.4304027 0.4597607 0.4597607 0.5403840 0.5403840 0.5407342 0.5407342 0.5775905 0.5775905 0.6092845 0.6092845 0.8459834 0.8459834 0.9022824 0.9022824 0.9350149 0.9350149 1.0483389 1.0483389 1.1420873 1.1420873 1.2500294 1.2500294 1.2981364 1.2981364 1.5014832 1.5014832 1.6101132 1.6101132 1.7095461 1.7095461 1.7481377 1.7481377 1.8810583 1.8810583 1.9045288 1.9045288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06194 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875543 -1.9875543 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814874 -1.9814874 -1.9778426 -1.9778426 -1.9776736 -1.9776736 -1.9772700 -1.9772700 -1.9766508 -1.9766508 -1.9746845 -1.9746845 -1.9730941 -1.9730941 -0.3488381 -0.3488381 -0.1668293 -0.1668293 0.1633356 0.1633356 0.4303277 0.4303277 0.4598438 0.4598438 0.5403798 0.5403798 0.5407279 0.5407279 0.5775155 0.5775155 0.6092895 0.6092895 0.8456224 0.8456224 0.9026145 0.9026145 0.9350455 0.9350455 1.0482866 1.0482866 1.1417422 1.1417422 1.2505392 1.2505392 1.2982064 1.2982064 1.5014099 1.5014099 1.6102078 1.6102078 1.7092172 1.7092172 1.7480156 1.7480156 1.8816247 1.8816247 1.9044948 1.9044948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06306 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875542 -1.9875542 -1.9837751 -1.9837751 -1.9834372 -1.9834372 -1.9814874 -1.9814874 -1.9778425 -1.9778425 -1.9776736 -1.9776736 -1.9772699 -1.9772699 -1.9766507 -1.9766507 -1.9746844 -1.9746844 -1.9730942 -1.9730942 -0.3488101 -0.3488101 -0.1669140 -0.1669140 0.1634694 0.1634694 0.4302517 0.4302517 0.4599280 0.4599280 0.5403755 0.5403755 0.5407214 0.5407214 0.5774392 0.5774392 0.6092946 0.6092946 0.8452595 0.8452595 0.9029479 0.9029479 0.9350767 0.9350767 1.0482333 1.0482333 1.1413956 1.1413956 1.2510525 1.2510525 1.2982789 1.2982789 1.5013353 1.5013353 1.6103040 1.6103040 1.7088775 1.7088775 1.7479017 1.7479017 1.8821954 1.8821954 1.9044601 1.9044601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06419 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875542 -1.9875542 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814874 -1.9814874 -1.9778424 -1.9778424 -1.9776737 -1.9776737 -1.9772699 -1.9772699 -1.9766507 -1.9766507 -1.9746842 -1.9746842 -1.9730943 -1.9730943 -0.3487816 -0.3487816 -0.1670002 -0.1670002 0.1636054 0.1636054 0.4301747 0.4301747 0.4600132 0.4600132 0.5403711 0.5403711 0.5407148 0.5407148 0.5773616 0.5773616 0.6092997 0.6092997 0.8448945 0.8448945 0.9032825 0.9032825 0.9351084 0.9351084 1.0481792 1.0481792 1.1410476 1.1410476 1.2515688 1.2515688 1.2983540 1.2983540 1.5012596 1.5012596 1.6104020 1.6104020 1.7085267 1.7085267 1.7477961 1.7477961 1.8827702 1.8827702 1.9044247 1.9044247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06532 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875541 -1.9875541 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814873 -1.9814873 -1.9778423 -1.9778423 -1.9776737 -1.9776737 -1.9772698 -1.9772698 -1.9766506 -1.9766506 -1.9746841 -1.9746841 -1.9730945 -1.9730945 -0.3487526 -0.3487526 -0.1670878 -0.1670878 0.1637437 0.1637437 0.4300968 0.4300968 0.4600995 0.4600995 0.5403667 0.5403667 0.5407081 0.5407081 0.5772828 0.5772828 0.6093049 0.6093049 0.8445278 0.8445278 0.9036182 0.9036182 0.9351407 0.9351407 1.0481241 1.0481241 1.1406984 1.1406984 1.2520882 1.2520882 1.2984316 1.2984316 1.5011827 1.5011827 1.6105016 1.6105016 1.7081651 1.7081651 1.7476990 1.7476990 1.8833488 1.8833488 1.9043886 1.9043886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06644 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446519 -3.2446519 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875540 -1.9875540 -1.9837750 -1.9837750 -1.9834373 -1.9834373 -1.9814873 -1.9814873 -1.9778422 -1.9778422 -1.9776738 -1.9776738 -1.9772698 -1.9772698 -1.9766506 -1.9766506 -1.9746839 -1.9746839 -1.9730946 -1.9730946 -0.3487232 -0.3487232 -0.1671768 -0.1671768 0.1638843 0.1638843 0.4300180 0.4300180 0.4601869 0.4601869 0.5403622 0.5403622 0.5407012 0.5407012 0.5772027 0.5772027 0.6093103 0.6093103 0.8441592 0.8441592 0.9039549 0.9039549 0.9351735 0.9351735 1.0480681 1.0480681 1.1403481 1.1403481 1.2526102 1.2526102 1.2985120 1.2985120 1.5011047 1.5011047 1.6106029 1.6106029 1.7077924 1.7077924 1.7476106 1.7476106 1.8839311 1.8839311 1.9043517 1.9043517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06757 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875555 -1.9875555 -1.9837859 -1.9837859 -1.9834475 -1.9834475 -1.9814885 -1.9814885 -1.9778531 -1.9778531 -1.9776884 -1.9776884 -1.9772738 -1.9772738 -1.9766743 -1.9766743 -1.9746854 -1.9746854 -1.9731057 -1.9731057 -0.3486932 -0.3486932 -0.1672672 -0.1672672 0.1640272 0.1640272 0.4299380 0.4299380 0.4602746 0.4602746 0.5403556 0.5403556 0.5406931 0.5406931 0.5771184 0.5771184 0.6093105 0.6093105 0.8437867 0.8437867 0.9042925 0.9042925 0.9352063 0.9352063 1.0480110 1.0480110 1.1399968 1.1399968 1.2531345 1.2531345 1.2985952 1.2985952 1.5010250 1.5010250 1.6107033 1.6107033 1.7074082 1.7074082 1.7475282 1.7475282 1.8845129 1.8845129 1.9043134 1.9043134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06869 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875554 -1.9875554 -1.9837859 -1.9837859 -1.9834475 -1.9834475 -1.9814884 -1.9814884 -1.9778530 -1.9778530 -1.9776885 -1.9776885 -1.9772738 -1.9772738 -1.9766743 -1.9766743 -1.9746853 -1.9746853 -1.9731059 -1.9731059 -0.3486628 -0.3486628 -0.1673590 -0.1673590 0.1641724 0.1641724 0.4298573 0.4298573 0.4603639 0.4603639 0.5403510 0.5403510 0.5406860 0.5406860 0.5770358 0.5770358 0.6093159 0.6093159 0.8434147 0.8434147 0.9046311 0.9046311 0.9352402 0.9352402 1.0479532 1.0479532 1.1396447 1.1396447 1.2536612 1.2536612 1.2986813 1.2986813 1.5009448 1.5009448 1.6108080 1.6108080 1.7070138 1.7070138 1.7474574 1.7474574 1.8851021 1.8851021 1.9042751 1.9042751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06982 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875554 -1.9875554 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814884 -1.9814884 -1.9778530 -1.9778530 -1.9776886 -1.9776886 -1.9772737 -1.9772737 -1.9766742 -1.9766742 -1.9746851 -1.9746851 -1.9731061 -1.9731061 -0.3486318 -0.3486318 -0.1674522 -0.1674522 0.1643198 0.1643198 0.4297758 0.4297758 0.4604542 0.4604542 0.5403463 0.5403463 0.5406787 0.5406787 0.5769520 0.5769520 0.6093215 0.6093215 0.8430411 0.8430411 0.9049704 0.9049704 0.9352747 0.9352747 1.0478944 1.0478944 1.1392919 1.1392919 1.2541900 1.2541900 1.2987705 1.2987705 1.5008635 1.5008635 1.6109144 1.6109144 1.7066086 1.7066086 1.7473956 1.7473956 1.8856944 1.8856944 1.9042362 1.9042362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07095 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875553 -1.9875553 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814884 -1.9814884 -1.9778529 -1.9778529 -1.9776887 -1.9776887 -1.9772737 -1.9772737 -1.9766742 -1.9766742 -1.9746850 -1.9746850 -1.9731062 -1.9731062 -0.3486004 -0.3486004 -0.1675468 -0.1675468 0.1644695 0.1644695 0.4296934 0.4296934 0.4605454 0.4605454 0.5403415 0.5403415 0.5406712 0.5406712 0.5768671 0.5768671 0.6093271 0.6093271 0.8426660 0.8426660 0.9053105 0.9053105 0.9353098 0.9353098 1.0478347 1.0478347 1.1389385 1.1389385 1.2547206 1.2547206 1.2988628 1.2988628 1.5007811 1.5007811 1.6110224 1.6110224 1.7061927 1.7061927 1.7473427 1.7473427 1.8862897 1.8862897 1.9041965 1.9041965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07207 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875553 -1.9875553 -1.9837859 -1.9837859 -1.9834476 -1.9834476 -1.9814883 -1.9814883 -1.9778528 -1.9778528 -1.9776888 -1.9776888 -1.9772737 -1.9772737 -1.9766741 -1.9766741 -1.9746848 -1.9746848 -1.9731064 -1.9731064 -0.3485685 -0.3485685 -0.1676428 -0.1676428 0.1646215 0.1646215 0.4296101 0.4296101 0.4606376 0.4606376 0.5403367 0.5403367 0.5406637 0.5406637 0.5767809 0.5767809 0.6093328 0.6093328 0.8422894 0.8422894 0.9056512 0.9056512 0.9353454 0.9353454 1.0477741 1.0477741 1.1385847 1.1385847 1.2552527 1.2552527 1.2989584 1.2989584 1.5006976 1.5006976 1.6111321 1.6111321 1.7057663 1.7057663 1.7472989 1.7472989 1.8868877 1.8868877 1.9041561 1.9041561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07320 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875552 -1.9875552 -1.9837859 -1.9837859 -1.9834477 -1.9834477 -1.9814883 -1.9814883 -1.9778527 -1.9778527 -1.9776889 -1.9776889 -1.9772736 -1.9772736 -1.9766741 -1.9766741 -1.9746846 -1.9746846 -1.9731066 -1.9731066 -0.3485361 -0.3485361 -0.1677402 -0.1677402 0.1647756 0.1647756 0.4295260 0.4295260 0.4607308 0.4607308 0.5403317 0.5403317 0.5406560 0.5406560 0.5766935 0.5766935 0.6093386 0.6093386 0.8419113 0.8419113 0.9059925 0.9059925 0.9353816 0.9353816 1.0477125 1.0477125 1.1382305 1.1382305 1.2557861 1.2557861 1.2990573 1.2990573 1.5006131 1.5006131 1.6112435 1.6112435 1.7053293 1.7053293 1.7472640 1.7472640 1.8874884 1.8874884 1.9041150 1.9041150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07432 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875551 -1.9875551 -1.9837859 -1.9837859 -1.9834477 -1.9834477 -1.9814882 -1.9814882 -1.9778526 -1.9778526 -1.9776890 -1.9776890 -1.9772736 -1.9772736 -1.9766740 -1.9766740 -1.9746845 -1.9746845 -1.9731067 -1.9731067 -0.3485032 -0.3485032 -0.1678389 -0.1678389 0.1649321 0.1649321 0.4294411 0.4294411 0.4608248 0.4608248 0.5403268 0.5403268 0.5406481 0.5406481 0.5766049 0.5766049 0.6093445 0.6093445 0.8415319 0.8415319 0.9063343 0.9063343 0.9354183 0.9354183 1.0476500 1.0476500 1.1378761 1.1378761 1.2563207 1.2563207 1.2991597 1.2991597 1.5005275 1.5005275 1.6113566 1.6113566 1.7048821 1.7048821 1.7472383 1.7472383 1.8880914 1.8880914 1.9040732 1.9040732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07545 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875551 -1.9875551 -1.9837860 -1.9837860 -1.9834478 -1.9834478 -1.9814882 -1.9814882 -1.9778525 -1.9778525 -1.9776891 -1.9776891 -1.9772735 -1.9772735 -1.9766740 -1.9766740 -1.9746843 -1.9746843 -1.9731069 -1.9731069 -0.3484698 -0.3484698 -0.1679390 -0.1679390 0.1650908 0.1650908 0.4293553 0.4293553 0.4609197 0.4609197 0.5403217 0.5403217 0.5406401 0.5406401 0.5765151 0.5765151 0.6093505 0.6093505 0.8411511 0.8411511 0.9066766 0.9066766 0.9354556 0.9354556 1.0475867 1.0475867 1.1375216 1.1375216 1.2568560 1.2568560 1.2992657 1.2992657 1.5004408 1.5004408 1.6114713 1.6114713 1.7044247 1.7044247 1.7472215 1.7472215 1.8886967 1.8886967 1.9040306 1.9040306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07658 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875550 -1.9875550 -1.9837860 -1.9837860 -1.9834478 -1.9834478 -1.9814881 -1.9814881 -1.9778524 -1.9778524 -1.9776892 -1.9776892 -1.9772735 -1.9772735 -1.9766739 -1.9766739 -1.9746841 -1.9746841 -1.9731071 -1.9731071 -0.3484359 -0.3484359 -0.1680405 -0.1680405 0.1652517 0.1652517 0.4292687 0.4292687 0.4610155 0.4610155 0.5403166 0.5403166 0.5406319 0.5406319 0.5764241 0.5764241 0.6093565 0.6093565 0.8407690 0.8407690 0.9070192 0.9070192 0.9354934 0.9354934 1.0475224 1.0475224 1.1371671 1.1371671 1.2573920 1.2573920 1.2993755 1.2993755 1.5003531 1.5003531 1.6115877 1.6115877 1.7039572 1.7039572 1.7472137 1.7472137 1.8893041 1.8893041 1.9039873 1.9039873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07770 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875550 -1.9875550 -1.9837860 -1.9837860 -1.9834479 -1.9834479 -1.9814881 -1.9814881 -1.9778523 -1.9778523 -1.9776893 -1.9776893 -1.9772734 -1.9772734 -1.9766738 -1.9766738 -1.9746839 -1.9746839 -1.9731073 -1.9731073 -0.3484015 -0.3484015 -0.1681433 -0.1681433 0.1654148 0.1654148 0.4291814 0.4291814 0.4611122 0.4611122 0.5403114 0.5403114 0.5406236 0.5406236 0.5763319 0.5763319 0.6093626 0.6093626 0.8403857 0.8403857 0.9073622 0.9073622 0.9355318 0.9355318 1.0474572 1.0474572 1.1368127 1.1368127 1.2579283 1.2579283 1.2994891 1.2994891 1.5002644 1.5002644 1.6117057 1.6117057 1.7034799 1.7034799 1.7472149 1.7472149 1.8899134 1.8899134 1.9039432 1.9039432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07883 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875549 -1.9875549 -1.9837860 -1.9837860 -1.9834479 -1.9834479 -1.9814880 -1.9814880 -1.9778522 -1.9778522 -1.9776894 -1.9776894 -1.9772734 -1.9772734 -1.9766738 -1.9766738 -1.9746838 -1.9746838 -1.9731074 -1.9731074 -0.3483667 -0.3483667 -0.1682475 -0.1682475 0.1655802 0.1655802 0.4290932 0.4290932 0.4612097 0.4612097 0.5403061 0.5403061 0.5406152 0.5406152 0.5762386 0.5762386 0.6093689 0.6093689 0.8400013 0.8400013 0.9077055 0.9077055 0.9355708 0.9355708 1.0473911 1.0473911 1.1364585 1.1364585 1.2584648 1.2584648 1.2996068 1.2996068 1.5001747 1.5001747 1.6118254 1.6118254 1.7029929 1.7029929 1.7472249 1.7472249 1.8905245 1.8905245 1.9038984 1.9038984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07995 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875549 -1.9875549 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814880 -1.9814880 -1.9778521 -1.9778521 -1.9776895 -1.9776895 -1.9772733 -1.9772733 -1.9766737 -1.9766737 -1.9746836 -1.9746836 -1.9731076 -1.9731076 -0.3483313 -0.3483313 -0.1683530 -0.1683530 0.1657477 0.1657477 0.4290043 0.4290043 0.4613080 0.4613080 0.5403008 0.5403008 0.5406066 0.5406066 0.5761441 0.5761441 0.6093752 0.6093752 0.8396157 0.8396157 0.9080490 0.9080490 0.9356103 0.9356103 1.0473241 1.0473241 1.1361047 1.1361047 1.2590011 1.2590011 1.2997287 1.2997287 1.5000840 1.5000840 1.6119467 1.6119467 1.7024964 1.7024964 1.7472437 1.7472437 1.8911371 1.8911371 1.9038529 1.9038529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08108 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875548 -1.9875548 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814879 -1.9814879 -1.9778519 -1.9778519 -1.9776896 -1.9776896 -1.9772733 -1.9772733 -1.9766736 -1.9766736 -1.9746834 -1.9746834 -1.9731078 -1.9731078 -0.3482955 -0.3482955 -0.1684598 -0.1684598 0.1659175 0.1659175 0.4289146 0.4289146 0.4614072 0.4614072 0.5402954 0.5402954 0.5405979 0.5405979 0.5760485 0.5760485 0.6093815 0.6093815 0.8392289 0.8392289 0.9083927 0.9083927 0.9356504 0.9356504 1.0472561 1.0472561 1.1357512 1.1357512 1.2595370 1.2595370 1.2998548 1.2998548 1.4999924 1.4999924 1.6120697 1.6120697 1.7019906 1.7019906 1.7472713 1.7472713 1.8917512 1.8917512 1.9038066 1.9038066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08221 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875547 -1.9875547 -1.9837860 -1.9837860 -1.9834480 -1.9834480 -1.9814879 -1.9814879 -1.9778518 -1.9778518 -1.9776897 -1.9776897 -1.9772733 -1.9772733 -1.9766736 -1.9766736 -1.9746832 -1.9746832 -1.9731080 -1.9731080 -0.3482592 -0.3482592 -0.1685680 -0.1685680 0.1660894 0.1660894 0.4288242 0.4288242 0.4615072 0.4615072 0.5402899 0.5402899 0.5405890 0.5405890 0.5759517 0.5759517 0.6093880 0.6093880 0.8388411 0.8388411 0.9087364 0.9087364 0.9356910 0.9356910 1.0471873 1.0471873 1.1353983 1.1353983 1.2600723 1.2600723 1.2999855 1.2999855 1.4998997 1.4998997 1.6121944 1.6121944 1.7014757 1.7014757 1.7473074 1.7473074 1.8923665 1.8923665 1.9037595 1.9037595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08333 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875547 -1.9875547 -1.9837860 -1.9837860 -1.9834481 -1.9834481 -1.9814878 -1.9814878 -1.9778517 -1.9778517 -1.9776898 -1.9776898 -1.9772732 -1.9772732 -1.9766735 -1.9766735 -1.9746830 -1.9746830 -1.9731082 -1.9731082 -0.3482224 -0.3482224 -0.1686775 -0.1686775 0.1662636 0.1662636 0.4287330 0.4287330 0.4616079 0.4616079 0.5402844 0.5402844 0.5405799 0.5405799 0.5758538 0.5758538 0.6093945 0.6093945 0.8384523 0.8384523 0.9090802 0.9090802 0.9357322 0.9357322 1.0471176 1.0471176 1.1350460 1.1350460 1.2606066 1.2606066 1.3001208 1.3001208 1.4998061 1.4998061 1.6123207 1.6123207 1.7009519 1.7009519 1.7473522 1.7473522 1.8929830 1.8929830 1.9037117 1.9037117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08446 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875546 -1.9875546 -1.9837860 -1.9837860 -1.9834481 -1.9834481 -1.9814878 -1.9814878 -1.9778516 -1.9778516 -1.9776899 -1.9776899 -1.9772732 -1.9772732 -1.9766734 -1.9766734 -1.9746828 -1.9746828 -1.9731084 -1.9731084 -0.3481851 -0.3481851 -0.1687884 -0.1687884 0.1664399 0.1664399 0.4286411 0.4286411 0.4617094 0.4617094 0.5402787 0.5402787 0.5405707 0.5405707 0.5757547 0.5757547 0.6094011 0.6094011 0.8380625 0.8380625 0.9094241 0.9094241 0.9357739 0.9357739 1.0470470 1.0470470 1.1346944 1.1346944 1.2611398 1.2611398 1.3002609 1.3002609 1.4997116 1.4997116 1.6124486 1.6124486 1.7004194 1.7004194 1.7474053 1.7474053 1.8936004 1.8936004 1.9036631 1.9036631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08559 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875545 -1.9875545 -1.9837861 -1.9837861 -1.9834482 -1.9834482 -1.9814877 -1.9814877 -1.9778515 -1.9778515 -1.9776900 -1.9776900 -1.9772731 -1.9772731 -1.9766733 -1.9766733 -1.9746826 -1.9746826 -1.9731086 -1.9731086 -0.3481473 -0.3481473 -0.1689005 -0.1689005 0.1666184 0.1666184 0.4285485 0.4285485 0.4618117 0.4618117 0.5402731 0.5402731 0.5405613 0.5405613 0.5756546 0.5756546 0.6094078 0.6094078 0.8376717 0.8376717 0.9097679 0.9097679 0.9358162 0.9358162 1.0469754 1.0469754 1.1343436 1.1343436 1.2616716 1.2616716 1.3004059 1.3004059 1.4996161 1.4996161 1.6125782 1.6125782 1.6998785 1.6998785 1.7474668 1.7474668 1.8942187 1.8942187 1.9036137 1.9036137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08671 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875545 -1.9875545 -1.9837861 -1.9837861 -1.9834482 -1.9834482 -1.9814877 -1.9814877 -1.9778514 -1.9778514 -1.9776901 -1.9776901 -1.9772731 -1.9772731 -1.9766733 -1.9766733 -1.9746825 -1.9746825 -1.9731087 -1.9731087 -0.3481091 -0.3481091 -0.1690140 -0.1690140 0.1667990 0.1667990 0.4284552 0.4284552 0.4619147 0.4619147 0.5402673 0.5402673 0.5405518 0.5405518 0.5755533 0.5755533 0.6094146 0.6094146 0.8372801 0.8372801 0.9101115 0.9101115 0.9358590 0.9358590 1.0469030 1.0469030 1.1339936 1.1339936 1.2622016 1.2622016 1.3005562 1.3005562 1.4995197 1.4995197 1.6127094 1.6127094 1.6993293 1.6993293 1.7475365 1.7475365 1.8948375 1.8948375 1.9035636 1.9035636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08784 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875544 -1.9875544 -1.9837861 -1.9837861 -1.9834483 -1.9834483 -1.9814876 -1.9814876 -1.9778512 -1.9778512 -1.9776902 -1.9776902 -1.9772730 -1.9772730 -1.9766732 -1.9766732 -1.9746823 -1.9746823 -1.9731089 -1.9731089 -0.3480703 -0.3480703 -0.1691287 -0.1691287 0.1669819 0.1669819 0.4283612 0.4283612 0.4620185 0.4620185 0.5402615 0.5402615 0.5405421 0.5405421 0.5754509 0.5754509 0.6094214 0.6094214 0.8368875 0.8368875 0.9104551 0.9104551 0.9359024 0.9359024 1.0468297 1.0468297 1.1336447 1.1336447 1.2627297 1.2627297 1.3007117 1.3007117 1.4994224 1.4994224 1.6128423 1.6128423 1.6987720 1.6987720 1.7476143 1.7476143 1.8954569 1.8954569 1.9035126 1.9035126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08896 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875543 -1.9875543 -1.9837861 -1.9837861 -1.9834483 -1.9834483 -1.9814876 -1.9814876 -1.9778511 -1.9778511 -1.9776903 -1.9776903 -1.9772729 -1.9772729 -1.9766731 -1.9766731 -1.9746821 -1.9746821 -1.9731091 -1.9731091 -0.3480311 -0.3480311 -0.1692447 -0.1692447 0.1671668 0.1671668 0.4282665 0.4282665 0.4621229 0.4621229 0.5402557 0.5402557 0.5405322 0.5405322 0.5753474 0.5753474 0.6094284 0.6094284 0.8364940 0.8364940 0.9107985 0.9107985 0.9359464 0.9359464 1.0467555 1.0467555 1.1332969 1.1332969 1.2632555 1.2632555 1.3008728 1.3008728 1.4993242 1.4993242 1.6129767 1.6129767 1.6982070 1.6982070 1.7477000 1.7477000 1.8960767 1.8960767 1.9034609 1.9034609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09009 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875543 -1.9875543 -1.9837861 -1.9837861 -1.9834484 -1.9834484 -1.9814875 -1.9814875 -1.9778510 -1.9778510 -1.9776904 -1.9776904 -1.9772729 -1.9772729 -1.9766730 -1.9766730 -1.9746818 -1.9746818 -1.9731093 -1.9731093 -0.3479914 -0.3479914 -0.1693621 -0.1693621 0.1673540 0.1673540 0.4281711 0.4281711 0.4622281 0.4622281 0.5402497 0.5402497 0.5405222 0.5405222 0.5752429 0.5752429 0.6094354 0.6094354 0.8360998 0.8360998 0.9111416 0.9111416 0.9359909 0.9359909 1.0466804 1.0466804 1.1329502 1.1329502 1.2637789 1.2637789 1.3010395 1.3010395 1.4992251 1.4992251 1.6131128 1.6131128 1.6976343 1.6976343 1.7477935 1.7477935 1.8966967 1.8966967 1.9034084 1.9034084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09122 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875542 -1.9875542 -1.9837861 -1.9837861 -1.9834484 -1.9834484 -1.9814875 -1.9814875 -1.9778509 -1.9778509 -1.9776905 -1.9776905 -1.9772728 -1.9772728 -1.9766730 -1.9766730 -1.9746816 -1.9746816 -1.9731095 -1.9731095 -0.3479512 -0.3479512 -0.1694806 -0.1694806 0.1675432 0.1675432 0.4280751 0.4280751 0.4623339 0.4623339 0.5402437 0.5402437 0.5405120 0.5405120 0.5751372 0.5751372 0.6094424 0.6094424 0.8357047 0.8357047 0.9114845 0.9114845 0.9360359 0.9360359 1.0466044 1.0466044 1.1326047 1.1326047 1.2642994 1.2642994 1.3012122 1.3012122 1.4991252 1.4991252 1.6132506 1.6132506 1.6970542 1.6970542 1.7478948 1.7478948 1.8973167 1.8973167 1.9033551 1.9033551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09234 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875541 -1.9875541 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814874 -1.9814874 -1.9778507 -1.9778507 -1.9776906 -1.9776906 -1.9772728 -1.9772728 -1.9766729 -1.9766729 -1.9746814 -1.9746814 -1.9731097 -1.9731097 -0.3479106 -0.3479106 -0.1696005 -0.1696005 0.1677346 0.1677346 0.4279784 0.4279784 0.4624404 0.4624404 0.5402377 0.5402377 0.5405017 0.5405017 0.5750305 0.5750305 0.6094496 0.6094496 0.8353089 0.8353089 0.9118270 0.9118270 0.9360815 0.9360815 1.0465275 1.0465275 1.1322605 1.1322605 1.2648169 1.2648169 1.3013909 1.3013909 1.4990244 1.4990244 1.6133899 1.6133899 1.6964670 1.6964670 1.7480036 1.7480036 1.8979367 1.8979367 1.9033010 1.9033010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09347 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875541 -1.9875541 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814874 -1.9814874 -1.9778506 -1.9778506 -1.9776907 -1.9776907 -1.9772727 -1.9772727 -1.9766728 -1.9766728 -1.9746812 -1.9746812 -1.9731099 -1.9731099 -0.3478695 -0.3478695 -0.1697217 -0.1697217 0.1679281 0.1679281 0.4278811 0.4278811 0.4625476 0.4625476 0.5402315 0.5402315 0.5404912 0.5404912 0.5749228 0.5749228 0.6094568 0.6094568 0.8349123 0.8349123 0.9121692 0.9121692 0.9361277 0.9361277 1.0464498 1.0464498 1.1319178 1.1319178 1.2653310 1.2653310 1.3015760 1.3015760 1.4989228 1.4989228 1.6135309 1.6135309 1.6958729 1.6958729 1.7481199 1.7481199 1.8985564 1.8985564 1.9032460 1.9032460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09459 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875540 -1.9875540 -1.9837861 -1.9837861 -1.9834485 -1.9834485 -1.9814873 -1.9814873 -1.9778505 -1.9778505 -1.9776908 -1.9776908 -1.9772727 -1.9772727 -1.9766727 -1.9766727 -1.9746810 -1.9746810 -1.9731101 -1.9731101 -0.3478278 -0.3478278 -0.1698440 -0.1698440 0.1681237 0.1681237 0.4277831 0.4277831 0.4626554 0.4626554 0.5402253 0.5402253 0.5404805 0.5404805 0.5748140 0.5748140 0.6094641 0.6094641 0.8345151 0.8345151 0.9125110 0.9125110 0.9361744 0.9361744 1.0463711 1.0463711 1.1315765 1.1315765 1.2658414 1.2658414 1.3017675 1.3017675 1.4988204 1.4988204 1.6136735 1.6136735 1.6952720 1.6952720 1.7482435 1.7482435 1.8991758 1.8991758 1.9031903 1.9031903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09572 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875539 -1.9875539 -1.9837861 -1.9837861 -1.9834486 -1.9834486 -1.9814873 -1.9814873 -1.9778504 -1.9778504 -1.9776909 -1.9776909 -1.9772726 -1.9772726 -1.9766726 -1.9766726 -1.9746808 -1.9746808 -1.9731103 -1.9731103 -0.3477858 -0.3477858 -0.1699677 -0.1699677 0.1683214 0.1683214 0.4276845 0.4276845 0.4627639 0.4627639 0.5402191 0.5402191 0.5404696 0.5404696 0.5747041 0.5747041 0.6094715 0.6094715 0.8341171 0.8341171 0.9128524 0.9128524 0.9362217 0.9362217 1.0462916 1.0462916 1.1312368 1.1312368 1.2663480 1.2663480 1.3019657 1.3019657 1.4987172 1.4987172 1.6138176 1.6138176 1.6946646 1.6946646 1.7483743 1.7483743 1.8997947 1.8997947 1.9031338 1.9031338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09685 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875539 -1.9875539 -1.9837862 -1.9837862 -1.9834486 -1.9834486 -1.9814872 -1.9814872 -1.9778502 -1.9778502 -1.9776910 -1.9776910 -1.9772726 -1.9772726 -1.9766726 -1.9766726 -1.9746806 -1.9746806 -1.9731105 -1.9731105 -0.3477432 -0.3477432 -0.1700926 -0.1700926 0.1685213 0.1685213 0.4275853 0.4275853 0.4628730 0.4628730 0.5402127 0.5402127 0.5404586 0.5404586 0.5745932 0.5745932 0.6094790 0.6094790 0.8337184 0.8337184 0.9131932 0.9131932 0.9362695 0.9362695 1.0462112 1.0462112 1.1308988 1.1308988 1.2668504 1.2668504 1.3021708 1.3021708 1.4986132 1.4986132 1.6139634 1.6139634 1.6940509 1.6940509 1.7485121 1.7485121 1.9004129 1.9004129 1.9030764 1.9030764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09797 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875538 -1.9875538 -1.9837862 -1.9837862 -1.9834487 -1.9834487 -1.9814872 -1.9814872 -1.9778501 -1.9778501 -1.9776911 -1.9776911 -1.9772725 -1.9772725 -1.9766725 -1.9766725 -1.9746803 -1.9746803 -1.9731107 -1.9731107 -0.3477002 -0.3477002 -0.1702187 -0.1702187 0.1687232 0.1687232 0.4274855 0.4274855 0.4629827 0.4629827 0.5402064 0.5402064 0.5404474 0.5404474 0.5744813 0.5744813 0.6094865 0.6094865 0.8333192 0.8333192 0.9135336 0.9135336 0.9363179 0.9363179 1.0461300 1.0461300 1.1305624 1.1305624 1.2673482 1.2673482 1.3023831 1.3023831 1.4985084 1.4985084 1.6141108 1.6141108 1.6934310 1.6934310 1.7486568 1.7486568 1.9010304 1.9010304 1.9030182 1.9030182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09910 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875537 -1.9875537 -1.9837862 -1.9837862 -1.9834487 -1.9834487 -1.9814871 -1.9814871 -1.9778500 -1.9778500 -1.9776913 -1.9776913 -1.9772724 -1.9772724 -1.9766724 -1.9766724 -1.9746801 -1.9746801 -1.9731109 -1.9731109 -0.3476566 -0.3476566 -0.1703460 -0.1703460 0.1689272 0.1689272 0.4273851 0.4273851 0.4630929 0.4630929 0.5401999 0.5401999 0.5404360 0.5404360 0.5743684 0.5743684 0.6094941 0.6094941 0.8329193 0.8329193 0.9138733 0.9138733 0.9363668 0.9363668 1.0460478 1.0460478 1.1302278 1.1302278 1.2678413 1.2678413 1.3026026 1.3026026 1.4984029 1.4984029 1.6142598 1.6142598 1.6928053 1.6928053 1.7488083 1.7488083 1.9016469 1.9016469 1.9029592 1.9029592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10023 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875536 -1.9875536 -1.9837862 -1.9837862 -1.9834488 -1.9834488 -1.9814870 -1.9814870 -1.9778498 -1.9778498 -1.9776914 -1.9776914 -1.9772724 -1.9772724 -1.9766723 -1.9766723 -1.9746799 -1.9746799 -1.9731111 -1.9731111 -0.3476127 -0.3476127 -0.1704746 -0.1704746 0.1691332 0.1691332 0.4272841 0.4272841 0.4632038 0.4632038 0.5401934 0.5401934 0.5404244 0.5404244 0.5742545 0.5742545 0.6095018 0.6095018 0.8325188 0.8325188 0.9142125 0.9142125 0.9364163 0.9364163 1.0459648 1.0459648 1.1298950 1.1298950 1.2683294 1.2683294 1.3028296 1.3028296 1.4982966 1.4982966 1.6144104 1.6144104 1.6921739 1.6921739 1.7489665 1.7489665 1.9022624 1.9022624 1.9028993 1.9028993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10135 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446523 -3.2446523 -3.2397178 -3.2397178 -3.2142330 -3.2142330 -1.9875536 -1.9875536 -1.9837862 -1.9837862 -1.9834488 -1.9834488 -1.9814870 -1.9814870 -1.9778497 -1.9778497 -1.9776915 -1.9776915 -1.9772723 -1.9772723 -1.9766722 -1.9766722 -1.9746797 -1.9746797 -1.9731113 -1.9731113 -0.3475682 -0.3475682 -0.1706044 -0.1706044 0.1693414 0.1693414 0.4271825 0.4271825 0.4633152 0.4633152 0.5401868 0.5401868 0.5404127 0.5404127 0.5741396 0.5741396 0.6095096 0.6095096 0.8321177 0.8321177 0.9145511 0.9145511 0.9364663 0.9364663 1.0458809 1.0458809 1.1295642 1.1295642 1.2688122 1.2688122 1.3030644 1.3030644 1.4981896 1.4981896 1.6145626 1.6145626 1.6915370 1.6915370 1.7491312 1.7491312 1.9028386 1.9028386 1.9028767 1.9028767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10248 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875495 -1.9875495 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778302 -1.9778302 -1.9776886 -1.9776886 -1.9772720 -1.9772720 -1.9766659 -1.9766659 -1.9746641 -1.9746641 -1.9731088 -1.9731088 -0.3475231 -0.3475231 -0.1707354 -0.1707354 0.1695517 0.1695517 0.4270813 0.4270813 0.4634278 0.4634278 0.5401888 0.5401888 0.5404013 0.5404013 0.5740263 0.5740263 0.6095242 0.6095242 0.8317163 0.8317163 0.9148909 0.9148909 0.9365178 0.9365178 1.0457963 1.0457963 1.1292354 1.1292354 1.2692903 1.2692903 1.3033077 1.3033077 1.4980820 1.4980820 1.6147178 1.6147178 1.6908961 1.6908961 1.7493034 1.7493034 1.9027778 1.9027778 1.9034909 1.9034909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10360 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875494 -1.9875494 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778301 -1.9778301 -1.9776887 -1.9776887 -1.9772720 -1.9772720 -1.9766658 -1.9766658 -1.9746639 -1.9746639 -1.9731090 -1.9731090 -0.3474777 -0.3474777 -0.1708676 -0.1708676 0.1697640 0.1697640 0.4269785 0.4269785 0.4635404 0.4635404 0.5401820 0.5401820 0.5403892 0.5403892 0.5739094 0.5739094 0.6095321 0.6095321 0.8313141 0.8313141 0.9152281 0.9152281 0.9365690 0.9365690 1.0457107 1.0457107 1.1289086 1.1289086 1.2697616 1.2697616 1.3035585 1.3035585 1.4979736 1.4979736 1.6148732 1.6148732 1.6902488 1.6902488 1.7494809 1.7494809 1.9027154 1.9027154 1.9041024 1.9041024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10473 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875493 -1.9875493 -1.9837829 -1.9837829 -1.9834482 -1.9834482 -1.9814547 -1.9814547 -1.9778299 -1.9778299 -1.9776888 -1.9776888 -1.9772719 -1.9772719 -1.9766656 -1.9766656 -1.9746637 -1.9746637 -1.9731092 -1.9731092 -0.3474318 -0.3474318 -0.1710010 -0.1710010 0.1699783 0.1699783 0.4268752 0.4268752 0.4636534 0.4636534 0.5401753 0.5401753 0.5403769 0.5403769 0.5737916 0.5737916 0.6095401 0.6095401 0.8309114 0.8309114 0.9155645 0.9155645 0.9366206 0.9366206 1.0456243 1.0456243 1.1285840 1.1285840 1.2702268 1.2702268 1.3038175 1.3038175 1.4978645 1.4978645 1.6150301 1.6150301 1.6895965 1.6895965 1.7496645 1.7496645 1.9026521 1.9026521 1.9047123 1.9047123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10586 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875492 -1.9875492 -1.9837829 -1.9837829 -1.9834483 -1.9834483 -1.9814547 -1.9814547 -1.9778298 -1.9778298 -1.9776889 -1.9776889 -1.9772718 -1.9772718 -1.9766655 -1.9766655 -1.9746635 -1.9746635 -1.9731094 -1.9731094 -0.3473855 -0.3473855 -0.1711355 -0.1711355 0.1701946 0.1701946 0.4267714 0.4267714 0.4637670 0.4637670 0.5401684 0.5401684 0.5403644 0.5403644 0.5736728 0.5736728 0.6095482 0.6095482 0.8305082 0.8305082 0.9159002 0.9159002 0.9366728 0.9366728 1.0455369 1.0455369 1.1282615 1.1282615 1.2706857 1.2706857 1.3040851 1.3040851 1.4977548 1.4977548 1.6151886 1.6151886 1.6889394 1.6889394 1.7498541 1.7498541 1.9025880 1.9025880 1.9053205 1.9053205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 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) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10698 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875492 -1.9875492 -1.9837829 -1.9837829 -1.9834483 -1.9834483 -1.9814547 -1.9814547 -1.9778296 -1.9778296 -1.9776890 -1.9776890 -1.9772718 -1.9772718 -1.9766654 -1.9766654 -1.9746633 -1.9746633 -1.9731096 -1.9731096 -0.3473387 -0.3473387 -0.1712713 -0.1712713 0.1704129 0.1704129 0.4266670 0.4266670 0.4638811 0.4638811 0.5401615 0.5401615 0.5403517 0.5403517 0.5735531 0.5735531 0.6095563 0.6095563 0.8301045 0.8301045 0.9162350 0.9162350 0.9367256 0.9367256 1.0454487 1.0454487 1.1279412 1.1279412 1.2711379 1.2711379 1.3043613 1.3043613 1.4976444 1.4976444 1.6153487 1.6153487 1.6882778 1.6882778 1.7500497 1.7500497 1.9025230 1.9025230 1.9059268 1.9059268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10811 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875491 -1.9875491 -1.9837829 -1.9837829 -1.9834484 -1.9834484 -1.9814547 -1.9814547 -1.9778295 -1.9778295 -1.9776891 -1.9776891 -1.9772717 -1.9772717 -1.9766653 -1.9766653 -1.9746631 -1.9746631 -1.9731099 -1.9731099 -0.3472914 -0.3472914 -0.1714082 -0.1714082 0.1706333 0.1706333 0.4265620 0.4265620 0.4639957 0.4639957 0.5401546 0.5401546 0.5403389 0.5403389 0.5734325 0.5734325 0.6095645 0.6095645 0.8297004 0.8297004 0.9165690 0.9165690 0.9367789 0.9367789 1.0453597 1.0453597 1.1276233 1.1276233 1.2715833 1.2715833 1.3046464 1.3046464 1.4975334 1.4975334 1.6155104 1.6155104 1.6876118 1.6876118 1.7502512 1.7502512 1.9024571 1.9024571 1.9065311 1.9065311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10923 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875490 -1.9875490 -1.9837829 -1.9837829 -1.9834484 -1.9834484 -1.9814547 -1.9814547 -1.9778293 -1.9778293 -1.9776893 -1.9776893 -1.9772717 -1.9772717 -1.9766651 -1.9766651 -1.9746629 -1.9746629 -1.9731101 -1.9731101 -0.3472437 -0.3472437 -0.1715463 -0.1715463 0.1708556 0.1708556 0.4264565 0.4264565 0.4641108 0.4641108 0.5401475 0.5401475 0.5403258 0.5403258 0.5733110 0.5733110 0.6095728 0.6095728 0.8292958 0.8292958 0.9169022 0.9169022 0.9368328 0.9368328 1.0452698 1.0452698 1.1273077 1.1273077 1.2720217 1.2720217 1.3049404 1.3049404 1.4974218 1.4974218 1.6156736 1.6156736 1.6869416 1.6869416 1.7504583 1.7504583 1.9023904 1.9023904 1.9071333 1.9071333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11036 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446515 -3.2446515 -3.2397168 -3.2397168 -3.2142324 -3.2142324 -1.9875489 -1.9875489 -1.9837828 -1.9837828 -1.9834485 -1.9834485 -1.9814547 -1.9814547 -1.9778292 -1.9778292 -1.9776894 -1.9776894 -1.9772716 -1.9772716 -1.9766650 -1.9766650 -1.9746627 -1.9746627 -1.9731103 -1.9731103 -0.3471955 -0.3471955 -0.1716855 -0.1716855 0.1710800 0.1710800 0.4263505 0.4263505 0.4642264 0.4642264 0.5401405 0.5401405 0.5403125 0.5403125 0.5731885 0.5731885 0.6095811 0.6095811 0.8288908 0.8288908 0.9172344 0.9172344 0.9368872 0.9368872 1.0451790 1.0451790 1.1269946 1.1269946 1.2724527 1.2724527 1.3052435 1.3052435 1.4973096 1.4973096 1.6158384 1.6158384 1.6862673 1.6862673 1.7506711 1.7506711 1.9023228 1.9023228 1.9077333 1.9077333 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11149 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875625 -1.9875625 -1.9837857 -1.9837857 -1.9834661 -1.9834661 -1.9814633 -1.9814633 -1.9778615 -1.9778615 -1.9776911 -1.9776911 -1.9772724 -1.9772724 -1.9766676 -1.9766676 -1.9746629 -1.9746629 -1.9731111 -1.9731111 -0.3471468 -0.3471468 -0.1718259 -0.1718259 0.1713063 0.1713063 0.4262433 0.4262433 0.4643392 0.4643392 0.5401273 0.5401273 0.5402980 0.5402980 0.5730644 0.5730644 0.6095845 0.6095845 0.8284849 0.8284849 0.9175652 0.9175652 0.9369411 0.9369411 1.0450869 1.0450869 1.1266836 1.1266836 1.2728759 1.2728759 1.3055547 1.3055547 1.4971952 1.4971952 1.6159969 1.6159969 1.6855881 1.6855881 1.7508799 1.7508799 1.9022530 1.9022530 1.9083282 1.9083282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11261 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875625 -1.9875625 -1.9837857 -1.9837857 -1.9834663 -1.9834663 -1.9814633 -1.9814633 -1.9778614 -1.9778614 -1.9776912 -1.9776912 -1.9772724 -1.9772724 -1.9766675 -1.9766675 -1.9746626 -1.9746626 -1.9731114 -1.9731114 -0.3470977 -0.3470977 -0.1719674 -0.1719674 0.1715346 0.1715346 0.4261363 0.4261363 0.4644557 0.4644557 0.5401201 0.5401201 0.5402843 0.5402843 0.5729402 0.5729402 0.6095930 0.6095930 0.8280791 0.8280791 0.9178955 0.9178955 0.9369966 0.9369966 1.0449945 1.0449945 1.1263755 1.1263755 1.2732918 1.2732918 1.3058765 1.3058765 1.4970819 1.4970819 1.6161648 1.6161648 1.6849062 1.6849062 1.7511036 1.7511036 1.9021836 1.9021836 1.9089232 1.9089232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11374 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875624 -1.9875624 -1.9837857 -1.9837857 -1.9834664 -1.9834664 -1.9814633 -1.9814633 -1.9778612 -1.9778612 -1.9776914 -1.9776914 -1.9772723 -1.9772723 -1.9766674 -1.9766674 -1.9746624 -1.9746624 -1.9731116 -1.9731116 -0.3470481 -0.3470481 -0.1721101 -0.1721101 0.1717649 0.1717649 0.4260288 0.4260288 0.4645726 0.4645726 0.5401128 0.5401128 0.5402705 0.5402705 0.5728151 0.5728151 0.6096016 0.6096016 0.8276729 0.8276729 0.9182248 0.9182248 0.9370527 0.9370527 1.0449012 1.0449012 1.1260700 1.1260700 1.2736999 1.2736999 1.3062078 1.3062078 1.4969680 1.4969680 1.6163343 1.6163343 1.6842207 1.6842207 1.7513325 1.7513325 1.9021132 1.9021132 1.9095156 1.9095156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11486 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875624 -1.9875624 -1.9837856 -1.9837856 -1.9834665 -1.9834665 -1.9814632 -1.9814632 -1.9778610 -1.9778610 -1.9776915 -1.9776915 -1.9772722 -1.9772722 -1.9766673 -1.9766673 -1.9746622 -1.9746622 -1.9731118 -1.9731118 -0.3469980 -0.3469980 -0.1722539 -0.1722539 0.1719972 0.1719972 0.4259207 0.4259207 0.4646899 0.4646899 0.5401055 0.5401055 0.5402564 0.5402564 0.5726892 0.5726892 0.6096102 0.6096102 0.8272663 0.8272663 0.9185530 0.9185530 0.9371093 0.9371093 1.0448071 1.0448071 1.1257671 1.1257671 1.2741000 1.2741000 1.3065487 1.3065487 1.4968536 1.4968536 1.6165053 1.6165053 1.6835318 1.6835318 1.7515667 1.7515667 1.9020420 1.9020420 1.9101053 1.9101053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11599 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875623 -1.9875623 -1.9837856 -1.9837856 -1.9834666 -1.9834666 -1.9814632 -1.9814632 -1.9778608 -1.9778608 -1.9776916 -1.9776916 -1.9772722 -1.9772722 -1.9766671 -1.9766671 -1.9746620 -1.9746620 -1.9731121 -1.9731121 -0.3469475 -0.3469475 -0.1723987 -0.1723987 0.1722314 0.1722314 0.4258122 0.4258122 0.4648077 0.4648077 0.5400981 0.5400981 0.5402421 0.5402421 0.5725623 0.5725623 0.6096189 0.6096189 0.8268594 0.8268594 0.9188802 0.9188802 0.9371665 0.9371665 1.0447121 1.0447121 1.1254669 1.1254669 1.2744920 1.2744920 1.3068993 1.3068993 1.4967387 1.4967387 1.6166778 1.6166778 1.6828396 1.6828396 1.7518060 1.7518060 1.9019699 1.9019699 1.9106920 1.9106920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11712 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875623 -1.9875623 -1.9837856 -1.9837856 -1.9834667 -1.9834667 -1.9814632 -1.9814632 -1.9778606 -1.9778606 -1.9776918 -1.9776918 -1.9772721 -1.9772721 -1.9766670 -1.9766670 -1.9746617 -1.9746617 -1.9731123 -1.9731123 -0.3468965 -0.3468965 -0.1725447 -0.1725447 0.1724676 0.1724676 0.4257031 0.4257031 0.4649259 0.4649259 0.5400907 0.5400907 0.5402276 0.5402276 0.5724347 0.5724347 0.6096276 0.6096276 0.8264521 0.8264521 0.9192063 0.9192063 0.9372242 0.9372242 1.0446163 1.0446163 1.1251695 1.1251695 1.2748757 1.2748757 1.3072596 1.3072596 1.4966234 1.4966234 1.6168519 1.6168519 1.6821442 1.6821442 1.7520504 1.7520504 1.9018968 1.9018968 1.9112757 1.9112757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11824 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875622 -1.9875622 -1.9837856 -1.9837856 -1.9834668 -1.9834668 -1.9814632 -1.9814632 -1.9778604 -1.9778604 -1.9776919 -1.9776919 -1.9772720 -1.9772720 -1.9766669 -1.9766669 -1.9746615 -1.9746615 -1.9731125 -1.9731125 -0.3468451 -0.3468451 -0.1726918 -0.1726918 0.1727057 0.1727057 0.4255936 0.4255936 0.4650445 0.4650445 0.5400832 0.5400832 0.5402129 0.5402129 0.5723062 0.5723062 0.6096364 0.6096364 0.8260445 0.8260445 0.9195312 0.9195312 0.9372824 0.9372824 1.0445197 1.0445197 1.1248750 1.1248750 1.2752510 1.2752510 1.3076296 1.3076296 1.4965076 1.4965076 1.6170275 1.6170275 1.6814458 1.6814458 1.7522996 1.7522996 1.9018229 1.9018229 1.9118562 1.9118562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11937 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875621 -1.9875621 -1.9837856 -1.9837856 -1.9834669 -1.9834669 -1.9814632 -1.9814632 -1.9778602 -1.9778602 -1.9776920 -1.9776920 -1.9772719 -1.9772719 -1.9766668 -1.9766668 -1.9746613 -1.9746613 -1.9731127 -1.9731127 -0.3467932 -0.3467932 -0.1728400 -0.1728400 0.1729458 0.1729458 0.4254836 0.4254836 0.4651634 0.4651634 0.5400757 0.5400757 0.5401980 0.5401980 0.5721769 0.5721769 0.6096453 0.6096453 0.8256366 0.8256366 0.9198550 0.9198550 0.9373412 0.9373412 1.0444222 1.0444222 1.1245832 1.1245832 1.2756180 1.2756180 1.3080094 1.3080094 1.4963913 1.4963913 1.6172046 1.6172046 1.6807445 1.6807445 1.7525538 1.7525538 1.9017480 1.9017480 1.9124334 1.9124334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12050 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875621 -1.9875621 -1.9837856 -1.9837856 -1.9834670 -1.9834670 -1.9814631 -1.9814631 -1.9778600 -1.9778600 -1.9776921 -1.9776921 -1.9772718 -1.9772718 -1.9766667 -1.9766667 -1.9746611 -1.9746611 -1.9731130 -1.9731130 -0.3467408 -0.3467408 -0.1729893 -0.1729893 0.1731877 0.1731877 0.4253731 0.4253731 0.4652828 0.4652828 0.5400681 0.5400681 0.5401829 0.5401829 0.5720469 0.5720469 0.6096543 0.6096543 0.8252284 0.8252284 0.9201776 0.9201776 0.9374005 0.9374005 1.0443239 1.0443239 1.1242944 1.1242944 1.2759764 1.2759764 1.3083991 1.3083991 1.4962746 1.4962746 1.6173833 1.6173833 1.6800405 1.6800405 1.7528127 1.7528127 1.9016721 1.9016721 1.9130072 1.9130072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 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) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12162 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875620 -1.9875620 -1.9837856 -1.9837856 -1.9834671 -1.9834671 -1.9814631 -1.9814631 -1.9778598 -1.9778598 -1.9776923 -1.9776923 -1.9772718 -1.9772718 -1.9766665 -1.9766665 -1.9746608 -1.9746608 -1.9731132 -1.9731132 -0.3466880 -0.3466880 -0.1731396 -0.1731396 0.1734316 0.1734316 0.4252621 0.4252621 0.4654025 0.4654025 0.5400604 0.5400604 0.5401675 0.5401675 0.5719160 0.5719160 0.6096633 0.6096633 0.8248199 0.8248199 0.9204989 0.9204989 0.9374604 0.9374604 1.0442248 1.0442248 1.1240086 1.1240086 1.2763262 1.2763262 1.3087985 1.3087985 1.4961575 1.4961575 1.6175635 1.6175635 1.6793338 1.6793338 1.7530763 1.7530763 1.9015953 1.9015953 1.9135774 1.9135774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12275 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875620 -1.9875620 -1.9837856 -1.9837856 -1.9834672 -1.9834672 -1.9814631 -1.9814631 -1.9778596 -1.9778596 -1.9776924 -1.9776924 -1.9772717 -1.9772717 -1.9766664 -1.9766664 -1.9746606 -1.9746606 -1.9731135 -1.9731135 -0.3466347 -0.3466347 -0.1732911 -0.1732911 0.1736774 0.1736774 0.4251507 0.4251507 0.4655225 0.4655225 0.5400527 0.5400527 0.5401519 0.5401519 0.5717843 0.5717843 0.6096724 0.6096724 0.8244111 0.8244111 0.9208191 0.9208191 0.9375209 0.9375209 1.0441248 1.0441248 1.1237258 1.1237258 1.2766674 1.2766674 1.3092077 1.3092077 1.4960401 1.4960401 1.6177452 1.6177452 1.6786247 1.6786247 1.7533445 1.7533445 1.9015176 1.9015176 1.9141440 1.9141440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12387 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875619 -1.9875619 -1.9837856 -1.9837856 -1.9834673 -1.9834673 -1.9814630 -1.9814630 -1.9778594 -1.9778594 -1.9776925 -1.9776925 -1.9772716 -1.9772716 -1.9766663 -1.9766663 -1.9746603 -1.9746603 -1.9731137 -1.9731137 -0.3465810 -0.3465810 -0.1734435 -0.1734435 0.1739250 0.1739250 0.4250388 0.4250388 0.4656430 0.4656430 0.5400450 0.5400450 0.5401361 0.5401361 0.5716519 0.5716519 0.6096815 0.6096815 0.8240021 0.8240021 0.9211379 0.9211379 0.9375818 0.9375818 1.0440241 1.0440241 1.1234460 1.1234460 1.2770001 1.2770001 1.3096266 1.3096266 1.4959223 1.4959223 1.6179284 1.6179284 1.6779131 1.6779131 1.7536172 1.7536172 1.9014389 1.9014389 1.9147067 1.9147067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12500 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875619 -1.9875619 -1.9837855 -1.9837855 -1.9834675 -1.9834675 -1.9814630 -1.9814630 -1.9778592 -1.9778592 -1.9776927 -1.9776927 -1.9772715 -1.9772715 -1.9766662 -1.9766662 -1.9746601 -1.9746601 -1.9731139 -1.9731139 -0.3465269 -0.3465269 -0.1735971 -0.1735971 0.1741746 0.1741746 0.4249265 0.4249265 0.4657637 0.4657637 0.5400372 0.5400372 0.5401201 0.5401201 0.5715188 0.5715188 0.6096907 0.6096907 0.8235928 0.8235928 0.9214555 0.9214555 0.9376434 0.9376434 1.0439225 1.0439225 1.1231694 1.1231694 1.2773241 1.2773241 1.3100552 1.3100552 1.4958042 1.4958042 1.6181131 1.6181131 1.6771994 1.6771994 1.7538945 1.7538945 1.9013593 1.9013593 1.9152655 1.9152655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12613 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875618 -1.9875618 -1.9837855 -1.9837855 -1.9834676 -1.9834676 -1.9814630 -1.9814630 -1.9778590 -1.9778590 -1.9776928 -1.9776928 -1.9772715 -1.9772715 -1.9766660 -1.9766660 -1.9746598 -1.9746598 -1.9731142 -1.9731142 -0.3464722 -0.3464722 -0.1737516 -0.1737516 0.1744260 0.1744260 0.4248136 0.4248136 0.4658848 0.4658848 0.5400293 0.5400293 0.5401038 0.5401038 0.5713849 0.5713849 0.6097000 0.6097000 0.8231832 0.8231832 0.9217717 0.9217717 0.9377054 0.9377054 1.0438201 1.0438201 1.1228959 1.1228959 1.2776396 1.2776396 1.3104933 1.3104933 1.4956857 1.4956857 1.6182993 1.6182993 1.6764835 1.6764835 1.7541761 1.7541761 1.9012787 1.9012787 1.9158202 1.9158202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12725 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875617 -1.9875617 -1.9837855 -1.9837855 -1.9834677 -1.9834677 -1.9814630 -1.9814630 -1.9778588 -1.9778588 -1.9776929 -1.9776929 -1.9772714 -1.9772714 -1.9766659 -1.9766659 -1.9746596 -1.9746596 -1.9731144 -1.9731144 -0.3464172 -0.3464172 -0.1739072 -0.1739072 0.1746793 0.1746793 0.4247004 0.4247004 0.4660062 0.4660062 0.5400214 0.5400214 0.5400873 0.5400873 0.5712502 0.5712502 0.6097093 0.6097093 0.8227734 0.8227734 0.9220865 0.9220865 0.9377680 0.9377680 1.0437169 1.0437169 1.1226256 1.1226256 1.2779465 1.2779465 1.3109409 1.3109409 1.4955670 1.4955670 1.6184870 1.6184870 1.6757655 1.6757655 1.7544620 1.7544620 1.9011971 1.9011971 1.9163707 1.9163707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12838 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875617 -1.9875617 -1.9837855 -1.9837855 -1.9834678 -1.9834678 -1.9814629 -1.9814629 -1.9778585 -1.9778585 -1.9776931 -1.9776931 -1.9772713 -1.9772713 -1.9766658 -1.9766658 -1.9746593 -1.9746593 -1.9731147 -1.9731147 -0.3463616 -0.3463616 -0.1740639 -0.1740639 0.1749344 0.1749344 0.4245867 0.4245867 0.4661279 0.4661279 0.5400134 0.5400134 0.5400706 0.5400706 0.5711149 0.5711149 0.6097187 0.6097187 0.8223634 0.8223634 0.9224000 0.9224000 0.9378312 0.9378312 1.0436129 1.0436129 1.1223586 1.1223586 1.2782450 1.2782450 1.3113979 1.3113979 1.4954480 1.4954480 1.6186762 1.6186762 1.6750457 1.6750457 1.7547522 1.7547522 1.9011146 1.9011146 1.9169169 1.9169169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12950 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875616 -1.9875616 -1.9837855 -1.9837855 -1.9834679 -1.9834679 -1.9814629 -1.9814629 -1.9778583 -1.9778583 -1.9776932 -1.9776932 -1.9772712 -1.9772712 -1.9766657 -1.9766657 -1.9746591 -1.9746591 -1.9731149 -1.9731149 -0.3463057 -0.3463057 -0.1742215 -0.1742215 0.1751914 0.1751914 0.4244725 0.4244725 0.4662499 0.4662499 0.5400054 0.5400054 0.5400536 0.5400536 0.5709788 0.5709788 0.6097282 0.6097282 0.8219532 0.8219532 0.9227121 0.9227121 0.9378949 0.9378949 1.0435080 1.0435080 1.1220948 1.1220948 1.2785350 1.2785350 1.3118641 1.3118641 1.4953287 1.4953287 1.6188669 1.6188669 1.6743240 1.6743240 1.7550466 1.7550466 1.9010311 1.9010311 1.9174586 1.9174586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13063 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875616 -1.9875616 -1.9837855 -1.9837855 -1.9834680 -1.9834680 -1.9814629 -1.9814629 -1.9778581 -1.9778581 -1.9776934 -1.9776934 -1.9772711 -1.9772711 -1.9766655 -1.9766655 -1.9746588 -1.9746588 -1.9731152 -1.9731152 -0.3462493 -0.3462493 -0.1743802 -0.1743802 0.1754502 0.1754502 0.4243580 0.4243580 0.4663722 0.4663722 0.5399973 0.5399973 0.5400364 0.5400364 0.5708421 0.5708421 0.6097377 0.6097377 0.8215428 0.8215428 0.9230227 0.9230227 0.9379591 0.9379591 1.0434024 1.0434024 1.1218344 1.1218344 1.2788167 1.2788167 1.3123394 1.3123394 1.4952092 1.4952092 1.6190591 1.6190591 1.6736006 1.6736006 1.7553451 1.7553451 1.9009466 1.9009466 1.9179957 1.9179957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13176 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142324 -3.2142324 -1.9875615 -1.9875615 -1.9837855 -1.9837855 -1.9834681 -1.9834681 -1.9814628 -1.9814628 -1.9778579 -1.9778579 -1.9776935 -1.9776935 -1.9772710 -1.9772710 -1.9766654 -1.9766654 -1.9746586 -1.9746586 -1.9731154 -1.9731154 -0.3461924 -0.3461924 -0.1745398 -0.1745398 0.1757109 0.1757109 0.4242429 0.4242429 0.4664948 0.4664948 0.5399892 0.5399892 0.5400189 0.5400189 0.5707047 0.5707047 0.6097473 0.6097473 0.8211322 0.8211322 0.9233318 0.9233318 0.9380239 0.9380239 1.0432960 1.0432960 1.1215774 1.1215774 1.2790902 1.2790902 1.3128236 1.3128236 1.4950896 1.4950896 1.6192528 1.6192528 1.6728756 1.6728756 1.7556476 1.7556476 1.9008611 1.9008611 1.9185281 1.9185281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13288 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875647 -1.9875647 -1.9837854 -1.9837854 -1.9834713 -1.9834713 -1.9814628 -1.9814628 -1.9778577 -1.9778577 -1.9776936 -1.9776936 -1.9772891 -1.9772891 -1.9766665 -1.9766665 -1.9746772 -1.9746772 -1.9731195 -1.9731195 -0.3461351 -0.3461351 -0.1747005 -0.1747005 0.1759733 0.1759733 0.4241272 0.4241272 0.4666157 0.4666157 0.5399810 0.5399810 0.5400012 0.5400012 0.5705655 0.5705655 0.6097570 0.6097570 0.8207204 0.8207204 0.9236380 0.9236380 0.9380892 0.9380892 1.0431887 1.0431887 1.1213236 1.1213236 1.2793553 1.2793553 1.3133163 1.3133163 1.4949694 1.4949694 1.6194479 1.6194479 1.6721488 1.6721488 1.7559542 1.7559542 1.9007746 1.9007746 1.9190548 1.9190548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13401 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875647 -1.9875647 -1.9837854 -1.9837854 -1.9834714 -1.9834714 -1.9814628 -1.9814628 -1.9778575 -1.9778575 -1.9776938 -1.9776938 -1.9772891 -1.9772891 -1.9766664 -1.9766664 -1.9746769 -1.9746769 -1.9731198 -1.9731198 -0.3460774 -0.3460774 -0.1748621 -0.1748621 0.1762375 0.1762375 0.4240113 0.4240113 0.4667388 0.4667388 0.5399728 0.5399728 0.5399832 0.5399832 0.5704268 0.5704268 0.6097667 0.6097667 0.8203094 0.8203094 0.9239441 0.9239441 0.9381551 0.9381551 1.0430807 1.0430807 1.1210735 1.1210735 1.2796127 1.2796127 1.3138178 1.3138178 1.4948494 1.4948494 1.6196445 1.6196445 1.6714209 1.6714209 1.7562647 1.7562647 1.9006871 1.9006871 1.9195773 1.9195773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13514 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875646 -1.9875646 -1.9837854 -1.9837854 -1.9834715 -1.9834715 -1.9814627 -1.9814627 -1.9778572 -1.9778572 -1.9776939 -1.9776939 -1.9772891 -1.9772891 -1.9766662 -1.9766662 -1.9746767 -1.9746767 -1.9731201 -1.9731201 -0.3460192 -0.3460192 -0.1750247 -0.1750247 0.1765036 0.1765036 0.4238949 0.4238949 0.4668622 0.4668622 0.5399646 0.5399646 0.5399650 0.5399650 0.5702875 0.5702875 0.6097764 0.6097764 0.8198983 0.8198983 0.9242487 0.9242487 0.9382215 0.9382215 1.0429719 1.0429719 1.1208268 1.1208268 1.2798623 1.2798623 1.3143277 1.3143277 1.4947293 1.4947293 1.6198426 1.6198426 1.6706917 1.6706917 1.7565791 1.7565791 1.9005986 1.9005986 1.9200948 1.9200948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13626 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875645 -1.9875645 -1.9837854 -1.9837854 -1.9834716 -1.9834716 -1.9814627 -1.9814627 -1.9778570 -1.9778570 -1.9776941 -1.9776941 -1.9772890 -1.9772890 -1.9766661 -1.9766661 -1.9746765 -1.9746765 -1.9731203 -1.9731203 -0.3459606 -0.3459606 -0.1751883 -0.1751883 0.1767715 0.1767715 0.4237782 0.4237782 0.4669858 0.4669858 0.5399465 0.5399465 0.5399562 0.5399562 0.5701475 0.5701475 0.6097862 0.6097862 0.8194870 0.8194870 0.9245518 0.9245518 0.9382885 0.9382885 1.0428623 1.0428623 1.1205837 1.1205837 1.2801041 1.2801041 1.3148458 1.3148458 1.4946091 1.4946091 1.6200421 1.6200421 1.6699613 1.6699613 1.7568973 1.7568973 1.9005090 1.9005090 1.9206071 1.9206071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13739 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875645 -1.9875645 -1.9837854 -1.9837854 -1.9834718 -1.9834718 -1.9814627 -1.9814627 -1.9778568 -1.9778568 -1.9776942 -1.9776942 -1.9772890 -1.9772890 -1.9766660 -1.9766660 -1.9746763 -1.9746763 -1.9731206 -1.9731206 -0.3459015 -0.3459015 -0.1753529 -0.1753529 0.1770411 0.1770411 0.4236610 0.4236610 0.4671096 0.4671096 0.5399278 0.5399278 0.5399479 0.5399479 0.5700070 0.5700070 0.6097961 0.6097961 0.8190756 0.8190756 0.9248532 0.9248532 0.9383559 0.9383559 1.0427519 1.0427519 1.1203442 1.1203442 1.2803384 1.2803384 1.3153718 1.3153718 1.4944888 1.4944888 1.6202431 1.6202431 1.6692297 1.6692297 1.7572193 1.7572193 1.9004185 1.9004185 1.9211140 1.9211140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13851 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875644 -1.9875644 -1.9837854 -1.9837854 -1.9834719 -1.9834719 -1.9814626 -1.9814626 -1.9778565 -1.9778565 -1.9776943 -1.9776943 -1.9772890 -1.9772890 -1.9766658 -1.9766658 -1.9746760 -1.9746760 -1.9731209 -1.9731209 -0.3458420 -0.3458420 -0.1755184 -0.1755184 0.1773125 0.1773125 0.4235435 0.4235435 0.4672337 0.4672337 0.5399088 0.5399088 0.5399395 0.5399395 0.5698658 0.5698658 0.6098061 0.6098061 0.8186640 0.8186640 0.9251530 0.9251530 0.9384240 0.9384240 1.0426407 1.0426407 1.1201082 1.1201082 1.2805654 1.2805654 1.3159056 1.3159056 1.4943684 1.4943684 1.6204456 1.6204456 1.6684971 1.6684971 1.7575450 1.7575450 1.9003269 1.9003269 1.9216155 1.9216155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13964 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875644 -1.9875644 -1.9837853 -1.9837853 -1.9834720 -1.9834720 -1.9814626 -1.9814626 -1.9778563 -1.9778563 -1.9776945 -1.9776945 -1.9772889 -1.9772889 -1.9766657 -1.9766657 -1.9746758 -1.9746758 -1.9731211 -1.9731211 -0.3457820 -0.3457820 -0.1756848 -0.1756848 0.1775857 0.1775857 0.4234255 0.4234255 0.4673580 0.4673580 0.5398896 0.5398896 0.5399310 0.5399310 0.5697241 0.5697241 0.6098161 0.6098161 0.8182524 0.8182524 0.9254512 0.9254512 0.9384925 0.9384925 1.0425287 1.0425287 1.1198760 1.1198760 1.2807851 1.2807851 1.3164469 1.3164469 1.4942481 1.4942481 1.6206495 1.6206495 1.6677636 1.6677636 1.7578744 1.7578744 1.9002343 1.9002343 1.9221113 1.9221113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14077 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875643 -1.9875643 -1.9837853 -1.9837853 -1.9834721 -1.9834721 -1.9814626 -1.9814626 -1.9778561 -1.9778561 -1.9776946 -1.9776946 -1.9772889 -1.9772889 -1.9766656 -1.9766656 -1.9746756 -1.9746756 -1.9731214 -1.9731214 -0.3457217 -0.3457217 -0.1758522 -0.1758522 0.1778606 0.1778606 0.4233071 0.4233071 0.4674824 0.4674824 0.5398701 0.5398701 0.5399225 0.5399225 0.5695818 0.5695818 0.6098261 0.6098261 0.8178406 0.8178406 0.9257478 0.9257478 0.9385617 0.9385617 1.0424160 1.0424160 1.1196474 1.1196474 1.2809977 1.2809977 1.3169955 1.3169955 1.4941277 1.4941277 1.6208548 1.6208548 1.6670292 1.6670292 1.7582074 1.7582074 1.9001407 1.9001407 1.9226014 1.9226014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14189 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875643 -1.9875643 -1.9837853 -1.9837853 -1.9834722 -1.9834722 -1.9814625 -1.9814625 -1.9778558 -1.9778558 -1.9776948 -1.9776948 -1.9772888 -1.9772888 -1.9766654 -1.9766654 -1.9746753 -1.9746753 -1.9731217 -1.9731217 -0.3456609 -0.3456609 -0.1760205 -0.1760205 0.1781373 0.1781373 0.4231882 0.4231882 0.4676071 0.4676071 0.5398503 0.5398503 0.5399139 0.5399139 0.5694390 0.5694390 0.6098362 0.6098362 0.8174286 0.8174286 0.9260426 0.9260426 0.9386313 0.9386313 1.0423024 1.0423024 1.1194225 1.1194225 1.2812035 1.2812035 1.3175512 1.3175512 1.4940074 1.4940074 1.6210616 1.6210616 1.6662940 1.6662940 1.7585440 1.7585440 1.9000460 1.9000460 1.9230856 1.9230856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14302 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875642 -1.9875642 -1.9837853 -1.9837853 -1.9834724 -1.9834724 -1.9814625 -1.9814625 -1.9778556 -1.9778556 -1.9776949 -1.9776949 -1.9772888 -1.9772888 -1.9766653 -1.9766653 -1.9746751 -1.9746751 -1.9731220 -1.9731220 -0.3455996 -0.3455996 -0.1761897 -0.1761897 0.1784157 0.1784157 0.4230690 0.4230690 0.4677320 0.4677320 0.5398302 0.5398302 0.5399053 0.5399053 0.5692956 0.5692956 0.6098464 0.6098464 0.8170166 0.8170166 0.9263357 0.9263357 0.9387015 0.9387015 1.0421881 1.0421881 1.1192014 1.1192014 1.2814025 1.2814025 1.3181138 1.3181138 1.4938871 1.4938871 1.6212698 1.6212698 1.6655580 1.6655580 1.7588841 1.7588841 1.8999503 1.8999503 1.9235639 1.9235639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14414 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875641 -1.9875641 -1.9837853 -1.9837853 -1.9834725 -1.9834725 -1.9814624 -1.9814624 -1.9778554 -1.9778554 -1.9776951 -1.9776951 -1.9772888 -1.9772888 -1.9766651 -1.9766651 -1.9746748 -1.9746748 -1.9731222 -1.9731222 -0.3455379 -0.3455379 -0.1763598 -0.1763598 0.1786958 0.1786958 0.4229494 0.4229494 0.4678570 0.4678570 0.5398099 0.5398099 0.5398967 0.5398967 0.5691517 0.5691517 0.6098566 0.6098566 0.8166045 0.8166045 0.9266271 0.9266271 0.9387722 0.9387722 1.0420731 1.0420731 1.1189841 1.1189841 1.2815951 1.2815951 1.3186829 1.3186829 1.4937669 1.4937669 1.6214794 1.6214794 1.6648215 1.6648215 1.7592277 1.7592277 1.8998535 1.8998535 1.9240360 1.9240360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14527 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397171 -3.2397171 -3.2142330 -3.2142330 -1.9875641 -1.9875641 -1.9837853 -1.9837853 -1.9834726 -1.9834726 -1.9814624 -1.9814624 -1.9778551 -1.9778551 -1.9776952 -1.9776952 -1.9772887 -1.9772887 -1.9766650 -1.9766650 -1.9746746 -1.9746746 -1.9731225 -1.9731225 -0.3454758 -0.3454758 -0.1765308 -0.1765308 0.1789776 0.1789776 0.4228293 0.4228293 0.4679822 0.4679822 0.5397893 0.5397893 0.5398880 0.5398880 0.5690074 0.5690074 0.6098669 0.6098669 0.8161923 0.8161923 0.9269168 0.9269168 0.9388435 0.9388435 1.0419572 1.0419572 1.1187707 1.1187707 1.2817813 1.2817813 1.3192584 1.3192584 1.4936468 1.4936468 1.6216904 1.6216904 1.6640844 1.6640844 1.7595747 1.7595747 1.8997556 1.8997556 1.9245020 1.9245020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14640 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875620 -1.9875620 -1.9837759 -1.9837759 -1.9834523 -1.9834523 -1.9814538 -1.9814538 -1.9778544 -1.9778544 -1.9776889 -1.9776889 -1.9772701 -1.9772701 -1.9766506 -1.9766506 -1.9746724 -1.9746724 -1.9731056 -1.9731056 -0.3454132 -0.3454132 -0.1767027 -0.1767027 0.1792612 0.1792612 0.4227094 0.4227094 0.4681112 0.4681112 0.5397701 0.5397701 0.5398815 0.5398815 0.5688671 0.5688671 0.6098793 0.6098793 0.8157815 0.8157815 0.9272059 0.9272059 0.9389158 0.9389158 1.0418410 1.0418410 1.1185614 1.1185614 1.2819620 1.2819620 1.3198405 1.3198405 1.4935276 1.4935276 1.6219037 1.6219037 1.6633473 1.6633473 1.7599259 1.7599259 1.8996584 1.8996584 1.9249620 1.9249620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14752 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875619 -1.9875619 -1.9837759 -1.9837759 -1.9834525 -1.9834525 -1.9814538 -1.9814538 -1.9778542 -1.9778542 -1.9776891 -1.9776891 -1.9772701 -1.9772701 -1.9766504 -1.9766504 -1.9746721 -1.9746721 -1.9731059 -1.9731059 -0.3453503 -0.3453503 -0.1768755 -0.1768755 0.1795465 0.1795465 0.4225886 0.4225886 0.4682367 0.4682367 0.5397489 0.5397489 0.5398727 0.5398727 0.5687217 0.5687217 0.6098897 0.6098897 0.8153692 0.8153692 0.9274920 0.9274920 0.9389882 0.9389882 1.0417236 1.0417236 1.1183557 1.1183557 1.2821361 1.2821361 1.3204280 1.3204280 1.4934079 1.4934079 1.6221176 1.6221176 1.6626093 1.6626093 1.7602796 1.7602796 1.8995584 1.8995584 1.9254151 1.9254151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14865 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875619 -1.9875619 -1.9837759 -1.9837759 -1.9834526 -1.9834526 -1.9814537 -1.9814537 -1.9778539 -1.9778539 -1.9776892 -1.9776892 -1.9772701 -1.9772701 -1.9766503 -1.9766503 -1.9746719 -1.9746719 -1.9731062 -1.9731062 -0.3452869 -0.3452869 -0.1770492 -0.1770492 0.1798334 0.1798334 0.4224673 0.4224673 0.4683624 0.4683624 0.5397274 0.5397274 0.5398639 0.5398639 0.5685760 0.5685760 0.6099001 0.6099001 0.8149568 0.8149568 0.9277762 0.9277762 0.9390610 0.9390610 1.0416055 1.0416055 1.1181540 1.1181540 1.2823043 1.2823043 1.3210211 1.3210211 1.4932883 1.4932883 1.6223329 1.6223329 1.6618710 1.6618710 1.7606367 1.7606367 1.8994574 1.8994574 1.9258617 1.9258617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14977 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875618 -1.9875618 -1.9837759 -1.9837759 -1.9834528 -1.9834528 -1.9814537 -1.9814537 -1.9778537 -1.9778537 -1.9776894 -1.9776894 -1.9772701 -1.9772701 -1.9766502 -1.9766502 -1.9746716 -1.9746716 -1.9731065 -1.9731065 -0.3452231 -0.3452231 -0.1772237 -0.1772237 0.1801219 0.1801219 0.4223457 0.4223457 0.4684882 0.4684882 0.5397056 0.5397056 0.5398550 0.5398550 0.5684297 0.5684297 0.6099106 0.6099106 0.8145443 0.8145443 0.9280586 0.9280586 0.9391345 0.9391345 1.0414866 1.0414866 1.1179561 1.1179561 1.2824669 1.2824669 1.3216196 1.3216196 1.4931690 1.4931690 1.6225496 1.6225496 1.6611324 1.6611324 1.7609970 1.7609970 1.8993552 1.8993552 1.9263015 1.9263015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15090 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875617 -1.9875617 -1.9837759 -1.9837759 -1.9834529 -1.9834529 -1.9814536 -1.9814536 -1.9778534 -1.9778534 -1.9776896 -1.9776896 -1.9772700 -1.9772700 -1.9766501 -1.9766501 -1.9746713 -1.9746713 -1.9731067 -1.9731067 -0.3451588 -0.3451588 -0.1773991 -0.1773991 0.1804121 0.1804121 0.4222236 0.4222236 0.4686141 0.4686141 0.5396835 0.5396835 0.5398461 0.5398461 0.5682831 0.5682831 0.6099211 0.6099211 0.8141318 0.8141318 0.9283391 0.9283391 0.9392084 0.9392084 1.0413670 1.0413670 1.1177623 1.1177623 1.2826241 1.2826241 1.3222233 1.3222233 1.4930499 1.4930499 1.6227676 1.6227676 1.6603937 1.6603937 1.7613606 1.7613606 1.8992520 1.8992520 1.9267345 1.9267345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15203 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875616 -1.9875616 -1.9837759 -1.9837759 -1.9834531 -1.9834531 -1.9814536 -1.9814536 -1.9778532 -1.9778532 -1.9776897 -1.9776897 -1.9772700 -1.9772700 -1.9766499 -1.9766499 -1.9746711 -1.9746711 -1.9731070 -1.9731070 -0.3450942 -0.3450942 -0.1775753 -0.1775753 0.1807040 0.1807040 0.4221012 0.4221012 0.4687402 0.4687402 0.5396611 0.5396611 0.5398371 0.5398371 0.5681360 0.5681360 0.6099317 0.6099317 0.8137193 0.8137193 0.9286177 0.9286177 0.9392829 0.9392829 1.0412466 1.0412466 1.1175725 1.1175725 1.2827759 1.2827759 1.3228319 1.3228319 1.4929312 1.4929312 1.6229871 1.6229871 1.6596548 1.6596548 1.7617273 1.7617273 1.8991476 1.8991476 1.9271605 1.9271605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15315 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875616 -1.9875616 -1.9837760 -1.9837760 -1.9834532 -1.9834532 -1.9814535 -1.9814535 -1.9778529 -1.9778529 -1.9776899 -1.9776899 -1.9772700 -1.9772700 -1.9766498 -1.9766498 -1.9746708 -1.9746708 -1.9731073 -1.9731073 -0.3450291 -0.3450291 -0.1777524 -0.1777524 0.1809975 0.1809975 0.4219783 0.4219783 0.4688663 0.4688663 0.5396384 0.5396384 0.5398281 0.5398281 0.5679886 0.5679886 0.6099424 0.6099424 0.8133067 0.8133067 0.9288944 0.9288944 0.9393579 0.9393579 1.0411254 1.0411254 1.1173868 1.1173868 1.2829227 1.2829227 1.3234453 1.3234453 1.4928127 1.4928127 1.6232079 1.6232079 1.6589158 1.6589158 1.7620972 1.7620972 1.8990422 1.8990422 1.9275795 1.9275795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15428 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875615 -1.9875615 -1.9837760 -1.9837760 -1.9834534 -1.9834534 -1.9814535 -1.9814535 -1.9778527 -1.9778527 -1.9776900 -1.9776900 -1.9772700 -1.9772700 -1.9766497 -1.9766497 -1.9746705 -1.9746705 -1.9731076 -1.9731076 -0.3449636 -0.3449636 -0.1779303 -0.1779303 0.1812927 0.1812927 0.4218551 0.4218551 0.4689926 0.4689926 0.5396154 0.5396154 0.5398191 0.5398191 0.5678407 0.5678407 0.6099530 0.6099530 0.8128942 0.8128942 0.9291692 0.9291692 0.9394335 0.9394335 1.0410036 1.0410036 1.1172051 1.1172051 1.2830645 1.2830645 1.3240631 1.3240631 1.4926946 1.4926946 1.6234302 1.6234302 1.6581769 1.6581769 1.7624703 1.7624703 1.8989357 1.8989357 1.9279914 1.9279914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15541 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875614 -1.9875614 -1.9837760 -1.9837760 -1.9834535 -1.9834535 -1.9814534 -1.9814534 -1.9778524 -1.9778524 -1.9776902 -1.9776902 -1.9772700 -1.9772700 -1.9766495 -1.9766495 -1.9746702 -1.9746702 -1.9731079 -1.9731079 -0.3448977 -0.3448977 -0.1781091 -0.1781091 0.1815895 0.1815895 0.4217315 0.4217315 0.4691189 0.4691189 0.5395921 0.5395921 0.5398100 0.5398100 0.5676925 0.5676925 0.6099638 0.6099638 0.8124815 0.8124815 0.9294421 0.9294421 0.9395096 0.9395096 1.0408809 1.0408809 1.1170275 1.1170275 1.2832015 1.2832015 1.3246852 1.3246852 1.4925769 1.4925769 1.6236538 1.6236538 1.6574380 1.6574380 1.7628463 1.7628463 1.8988280 1.8988280 1.9283959 1.9283959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15653 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875613 -1.9875613 -1.9837760 -1.9837760 -1.9834536 -1.9834536 -1.9814533 -1.9814533 -1.9778521 -1.9778521 -1.9776904 -1.9776904 -1.9772699 -1.9772699 -1.9766494 -1.9766494 -1.9746700 -1.9746700 -1.9731082 -1.9731082 -0.3448313 -0.3448313 -0.1782886 -0.1782886 0.1818878 0.1818878 0.4216074 0.4216074 0.4692453 0.4692453 0.5395685 0.5395685 0.5398008 0.5398008 0.5675440 0.5675440 0.6099746 0.6099746 0.8120689 0.8120689 0.9297130 0.9297130 0.9395862 0.9395862 1.0407576 1.0407576 1.1168541 1.1168541 1.2833339 1.2833339 1.3253113 1.3253113 1.4924597 1.4924597 1.6238787 1.6238787 1.6566993 1.6566993 1.7632255 1.7632255 1.8987192 1.8987192 1.9287931 1.9287931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15766 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875613 -1.9875613 -1.9837760 -1.9837760 -1.9834538 -1.9834538 -1.9814533 -1.9814533 -1.9778519 -1.9778519 -1.9776905 -1.9776905 -1.9772699 -1.9772699 -1.9766493 -1.9766493 -1.9746697 -1.9746697 -1.9731085 -1.9731085 -0.3447646 -0.3447646 -0.1784690 -0.1784690 0.1821878 0.1821878 0.4214830 0.4214830 0.4693718 0.4693718 0.5395445 0.5395445 0.5397917 0.5397917 0.5673951 0.5673951 0.6099854 0.6099854 0.8116563 0.8116563 0.9299818 0.9299818 0.9396633 0.9396633 1.0406335 1.0406335 1.1166848 1.1166848 1.2834618 1.2834618 1.3259412 1.3259412 1.4923429 1.4923429 1.6241050 1.6241050 1.6559608 1.6559608 1.7636076 1.7636076 1.8986094 1.8986094 1.9291827 1.9291827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15878 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875612 -1.9875612 -1.9837760 -1.9837760 -1.9834539 -1.9834539 -1.9814532 -1.9814532 -1.9778516 -1.9778516 -1.9776907 -1.9776907 -1.9772699 -1.9772699 -1.9766491 -1.9766491 -1.9746694 -1.9746694 -1.9731087 -1.9731087 -0.3446974 -0.3446974 -0.1786501 -0.1786501 0.1824894 0.1824894 0.4213582 0.4213582 0.4694984 0.4694984 0.5395203 0.5395203 0.5397825 0.5397825 0.5672459 0.5672459 0.6099963 0.6099963 0.8112437 0.8112437 0.9302487 0.9302487 0.9397410 0.9397410 1.0405087 1.0405087 1.1165197 1.1165197 1.2835854 1.2835854 1.3265748 1.3265748 1.4922266 1.4922266 1.6243327 1.6243327 1.6552226 1.6552226 1.7639927 1.7639927 1.8984983 1.8984983 1.9295648 1.9295648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15991 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142327 -3.2142327 -1.9875611 -1.9875611 -1.9837760 -1.9837760 -1.9834541 -1.9834541 -1.9814532 -1.9814532 -1.9778514 -1.9778514 -1.9776909 -1.9776909 -1.9772699 -1.9772699 -1.9766490 -1.9766490 -1.9746691 -1.9746691 -1.9731090 -1.9731090 -0.3446299 -0.3446299 -0.1788320 -0.1788320 0.1827925 0.1827925 0.4212331 0.4212331 0.4696250 0.4696250 0.5394957 0.5394957 0.5397732 0.5397732 0.5670965 0.5670965 0.6100072 0.6100072 0.8108311 0.8108311 0.9305136 0.9305136 0.9398193 0.9398193 1.0403831 1.0403831 1.1163589 1.1163589 1.2837048 1.2837048 1.3272117 1.3272117 1.4921108 1.4921108 1.6245617 1.6245617 1.6544846 1.6544846 1.7643808 1.7643808 1.8983862 1.8983862 1.9299391 1.9299391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16104 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875610 -1.9875610 -1.9837760 -1.9837760 -1.9834542 -1.9834542 -1.9814531 -1.9814531 -1.9778511 -1.9778511 -1.9776910 -1.9776910 -1.9772698 -1.9772698 -1.9766489 -1.9766489 -1.9746688 -1.9746688 -1.9731093 -1.9731093 -0.3445619 -0.3445619 -0.1790147 -0.1790147 0.1830973 0.1830973 0.4211075 0.4211075 0.4697516 0.4697516 0.5394708 0.5394708 0.5397639 0.5397639 0.5669467 0.5669467 0.6100182 0.6100182 0.8104185 0.8104185 0.9307764 0.9307764 0.9398980 0.9398980 1.0402568 1.0402568 1.1162022 1.1162022 1.2838202 1.2838202 1.3278518 1.3278518 1.4919956 1.4919956 1.6247921 1.6247921 1.6537471 1.6537471 1.7647717 1.7647717 1.8982729 1.8982729 1.9303057 1.9303057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16216 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875609 -1.9875609 -1.9837760 -1.9837760 -1.9834544 -1.9834544 -1.9814531 -1.9814531 -1.9778508 -1.9778508 -1.9776912 -1.9776912 -1.9772698 -1.9772698 -1.9766487 -1.9766487 -1.9746685 -1.9746685 -1.9731096 -1.9731096 -0.3444935 -0.3444935 -0.1791982 -0.1791982 0.1834035 0.1834035 0.4209815 0.4209815 0.4698783 0.4698783 0.5394455 0.5394455 0.5397546 0.5397546 0.5667967 0.5667967 0.6100292 0.6100292 0.8100059 0.8100059 0.9310372 0.9310372 0.9399773 0.9399773 1.0401298 1.0401298 1.1160499 1.1160499 1.2839317 1.2839317 1.3284949 1.3284949 1.4918810 1.4918810 1.6250238 1.6250238 1.6530100 1.6530100 1.7651656 1.7651656 1.8981585 1.8981585 1.9306643 1.9306643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16329 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446519 -3.2446519 -3.2397162 -3.2397162 -3.2142326 -3.2142326 -1.9875609 -1.9875609 -1.9837760 -1.9837760 -1.9834545 -1.9834545 -1.9814530 -1.9814530 -1.9778506 -1.9778506 -1.9776914 -1.9776914 -1.9772698 -1.9772698 -1.9766486 -1.9766486 -1.9746682 -1.9746682 -1.9731099 -1.9731099 -0.3444247 -0.3444247 -0.1793825 -0.1793825 0.1837114 0.1837114 0.4208552 0.4208552 0.4700050 0.4700050 0.5394199 0.5394199 0.5397453 0.5397453 0.5666464 0.5666464 0.6100402 0.6100402 0.8095934 0.8095934 0.9312958 0.9312958 0.9400571 0.9400571 1.0400021 1.0400021 1.1159018 1.1159018 1.2840395 1.2840395 1.3291408 1.3291408 1.4917670 1.4917670 1.6252569 1.6252569 1.6522734 1.6522734 1.7655622 1.7655622 1.8980429 1.8980429 1.9310149 1.9310149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16441 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397163 -3.2397163 -3.2142327 -3.2142327 -1.9875778 -1.9875778 -1.9837868 -1.9837868 -1.9834792 -1.9834792 -1.9814678 -1.9814678 -1.9778565 -1.9778565 -1.9776995 -1.9776995 -1.9772742 -1.9772742 -1.9766526 -1.9766526 -1.9746698 -1.9746698 -1.9731106 -1.9731106 -0.3443556 -0.3443556 -0.1795675 -0.1795675 0.1840207 0.1840207 0.4207280 0.4207280 0.4701297 0.4701297 0.5393929 0.5393929 0.5397302 0.5397302 0.5664955 0.5664955 0.6100489 0.6100489 0.8091792 0.8091792 0.9315522 0.9315522 0.9401356 0.9401356 1.0398722 1.0398722 1.1157578 1.1157578 1.2841426 1.2841426 1.3297881 1.3297881 1.4916500 1.4916500 1.6254895 1.6254895 1.6515350 1.6515350 1.7659605 1.7659605 1.8979236 1.8979236 1.9313560 1.9313560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16554 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397163 -3.2397163 -3.2142327 -3.2142327 -1.9875778 -1.9875778 -1.9837868 -1.9837868 -1.9834793 -1.9834793 -1.9814678 -1.9814678 -1.9778563 -1.9778563 -1.9776997 -1.9776997 -1.9772741 -1.9772741 -1.9766525 -1.9766525 -1.9746695 -1.9746695 -1.9731109 -1.9731109 -0.3442860 -0.3442860 -0.1797532 -0.1797532 0.1843316 0.1843316 0.4206008 0.4206008 0.4702565 0.4702565 0.5393666 0.5393666 0.5397207 0.5397207 0.5663448 0.5663448 0.6100601 0.6100601 0.8087667 0.8087667 0.9318067 0.9318067 0.9402164 0.9402164 1.0397430 1.0397430 1.1156184 1.1156184 1.2842432 1.2842432 1.3304390 1.3304390 1.4915374 1.4915374 1.6257252 1.6257252 1.6507995 1.6507995 1.7663628 1.7663628 1.8978057 1.8978057 1.9316903 1.9316903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16667 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837818 -1.9837818 -1.9834742 -1.9834742 -1.9814584 -1.9814584 -1.9778540 -1.9778540 -1.9776948 -1.9776948 -1.9772740 -1.9772740 -1.9766494 -1.9766494 -1.9746655 -1.9746655 -1.9730868 -1.9730868 -0.3442159 -0.3442159 -0.1799396 -0.1799396 0.1846440 0.1846440 0.4204746 0.4204746 0.4703839 0.4703839 0.5393436 0.5393436 0.5397133 0.5397133 0.5661951 0.5661951 0.6100717 0.6100717 0.8083570 0.8083570 0.9320614 0.9320614 0.9402985 0.9402985 1.0396139 1.0396139 1.1154850 1.1154850 1.2843406 1.2843406 1.3310927 1.3310927 1.4914258 1.4914258 1.6259625 1.6259625 1.6500655 1.6500655 1.7667683 1.7667683 1.8976868 1.8976868 1.9320164 1.9320164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16779 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837818 -1.9837818 -1.9834743 -1.9834743 -1.9814583 -1.9814583 -1.9778537 -1.9778537 -1.9776949 -1.9776949 -1.9772740 -1.9772740 -1.9766493 -1.9766493 -1.9746652 -1.9746652 -1.9730872 -1.9730872 -0.3441455 -0.3441455 -0.1801268 -0.1801268 0.1849579 0.1849579 0.4203467 0.4203467 0.4705106 0.4705106 0.5393167 0.5393167 0.5397038 0.5397038 0.5660441 0.5660441 0.6100830 0.6100830 0.8079446 0.8079446 0.9323116 0.9323116 0.9403804 0.9403804 1.0394833 1.0394833 1.1153543 1.1153543 1.2844346 1.2844346 1.3317478 1.3317478 1.4913148 1.4913148 1.6262008 1.6262008 1.6493315 1.6493315 1.7671761 1.7671761 1.8975665 1.8975665 1.9323341 1.9323341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16892 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875740 -1.9875740 -1.9837819 -1.9837819 -1.9834744 -1.9834744 -1.9814582 -1.9814582 -1.9778535 -1.9778535 -1.9776951 -1.9776951 -1.9772739 -1.9772739 -1.9766491 -1.9766491 -1.9746649 -1.9746649 -1.9730875 -1.9730875 -0.3440747 -0.3440747 -0.1803147 -0.1803147 0.1852734 0.1852734 0.4202184 0.4202184 0.4706373 0.4706373 0.5392893 0.5392893 0.5396943 0.5396943 0.5658928 0.5658928 0.6100943 0.6100943 0.8075323 0.8075323 0.9325597 0.9325597 0.9404629 0.9404629 1.0393520 1.0393520 1.1152280 1.1152280 1.2845254 1.2845254 1.3324048 1.3324048 1.4912046 1.4912046 1.6264404 1.6264404 1.6485982 1.6485982 1.7675865 1.7675865 1.8974451 1.8974451 1.9326433 1.9326433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17005 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875739 -1.9875739 -1.9837819 -1.9837819 -1.9834746 -1.9834746 -1.9814582 -1.9814582 -1.9778532 -1.9778532 -1.9776953 -1.9776953 -1.9772739 -1.9772739 -1.9766490 -1.9766490 -1.9746646 -1.9746646 -1.9730879 -1.9730879 -0.3440035 -0.3440035 -0.1805033 -0.1805033 0.1855903 0.1855903 0.4200897 0.4200897 0.4707640 0.4707640 0.5392617 0.5392617 0.5396847 0.5396847 0.5657414 0.5657414 0.6101056 0.6101056 0.8071201 0.8071201 0.9328056 0.9328056 0.9405459 0.9405459 1.0392200 1.0392200 1.1151060 1.1151060 1.2846133 1.2846133 1.3330634 1.3330634 1.4910953 1.4910953 1.6266813 1.6266813 1.6478658 1.6478658 1.7679997 1.7679997 1.8973226 1.8973226 1.9329440 1.9329440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17117 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875739 -1.9875739 -1.9837819 -1.9837819 -1.9834747 -1.9834747 -1.9814581 -1.9814581 -1.9778529 -1.9778529 -1.9776954 -1.9776954 -1.9772738 -1.9772738 -1.9766489 -1.9766489 -1.9746643 -1.9746643 -1.9730882 -1.9730882 -0.3439319 -0.3439319 -0.1806927 -0.1806927 0.1859086 0.1859086 0.4199607 0.4199607 0.4708907 0.4708907 0.5392336 0.5392336 0.5396751 0.5396751 0.5655899 0.5655899 0.6101170 0.6101170 0.8067080 0.8067080 0.9330493 0.9330493 0.9406294 0.9406294 1.0390873 1.0390873 1.1149886 1.1149886 1.2846981 1.2846981 1.3337235 1.3337235 1.4909870 1.4909870 1.6269235 1.6269235 1.6471343 1.6471343 1.7684154 1.7684154 1.8971988 1.8971988 1.9332360 1.9332360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17230 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875738 -1.9875738 -1.9837820 -1.9837820 -1.9834748 -1.9834748 -1.9814580 -1.9814580 -1.9778527 -1.9778527 -1.9776956 -1.9776956 -1.9772738 -1.9772738 -1.9766487 -1.9766487 -1.9746640 -1.9746640 -1.9730885 -1.9730885 -0.3438599 -0.3438599 -0.1808827 -0.1808827 0.1862285 0.1862285 0.4198312 0.4198312 0.4710173 0.4710173 0.5392052 0.5392052 0.5396654 0.5396654 0.5654383 0.5654383 0.6101284 0.6101284 0.8062959 0.8062959 0.9332908 0.9332908 0.9407135 0.9407135 1.0389539 1.0389539 1.1148755 1.1148755 1.2847802 1.2847802 1.3343849 1.3343849 1.4908796 1.4908796 1.6271670 1.6271670 1.6464037 1.6464037 1.7688338 1.7688338 1.8970738 1.8970738 1.9335194 1.9335194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17342 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875738 -1.9875738 -1.9837820 -1.9837820 -1.9834750 -1.9834750 -1.9814580 -1.9814580 -1.9778524 -1.9778524 -1.9776958 -1.9776958 -1.9772737 -1.9772737 -1.9766486 -1.9766486 -1.9746637 -1.9746637 -1.9730889 -1.9730889 -0.3437875 -0.3437875 -0.1810733 -0.1810733 0.1865498 0.1865498 0.4197014 0.4197014 0.4711438 0.4711438 0.5391765 0.5391765 0.5396557 0.5396557 0.5652866 0.5652866 0.6101398 0.6101398 0.8058839 0.8058839 0.9335301 0.9335301 0.9407980 0.9407980 1.0388199 1.0388199 1.1147670 1.1147670 1.2848595 1.2848595 1.3350475 1.3350475 1.4907732 1.4907732 1.6274118 1.6274118 1.6456741 1.6456741 1.7692548 1.7692548 1.8969477 1.8969477 1.9337940 1.9337940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17455 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875737 -1.9875737 -1.9837820 -1.9837820 -1.9834751 -1.9834751 -1.9814579 -1.9814579 -1.9778522 -1.9778522 -1.9776959 -1.9776959 -1.9772737 -1.9772737 -1.9766484 -1.9766484 -1.9746634 -1.9746634 -1.9730892 -1.9730892 -0.3437148 -0.3437148 -0.1812647 -0.1812647 0.1868725 0.1868725 0.4195712 0.4195712 0.4712703 0.4712703 0.5391473 0.5391473 0.5396460 0.5396460 0.5651348 0.5651348 0.6101513 0.6101513 0.8054720 0.8054720 0.9337671 0.9337671 0.9408831 0.9408831 1.0386851 1.0386851 1.1146629 1.1146629 1.2849362 1.2849362 1.3357111 1.3357111 1.4906679 1.4906679 1.6276578 1.6276578 1.6449456 1.6449456 1.7696783 1.7696783 1.8968204 1.8968204 1.9340598 1.9340598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17568 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142323 -3.2142323 -1.9875737 -1.9875737 -1.9837820 -1.9837820 -1.9834752 -1.9834752 -1.9814578 -1.9814578 -1.9778519 -1.9778519 -1.9776961 -1.9776961 -1.9772736 -1.9772736 -1.9766483 -1.9766483 -1.9746631 -1.9746631 -1.9730896 -1.9730896 -0.3436416 -0.3436416 -0.1814567 -0.1814567 0.1871967 0.1871967 0.4194406 0.4194406 0.4713968 0.4713968 0.5391178 0.5391178 0.5396363 0.5396363 0.5649830 0.5649830 0.6101628 0.6101628 0.8050602 0.8050602 0.9340020 0.9340020 0.9409688 0.9409688 1.0385496 1.0385496 1.1145634 1.1145634 1.2850103 1.2850103 1.3363754 1.3363754 1.4905636 1.4905636 1.6279052 1.6279052 1.6442181 1.6442181 1.7701044 1.7701044 1.8966918 1.8966918 1.9343167 1.9343167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17680 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446525 -3.2446525 -3.2397155 -3.2397155 -3.2142322 -3.2142322 -1.9875736 -1.9875736 -1.9837821 -1.9837821 -1.9834754 -1.9834754 -1.9814578 -1.9814578 -1.9778516 -1.9778516 -1.9776963 -1.9776963 -1.9772736 -1.9772736 -1.9766481 -1.9766481 -1.9746629 -1.9746629 -1.9730899 -1.9730899 -0.3435681 -0.3435681 -0.1816494 -0.1816494 0.1875223 0.1875223 0.4193096 0.4193096 0.4715231 0.4715231 0.5390879 0.5390879 0.5396265 0.5396265 0.5648311 0.5648311 0.6101744 0.6101744 0.8046486 0.8046486 0.9342345 0.9342345 0.9410549 0.9410549 1.0384135 1.0384135 1.1144683 1.1144683 1.2850820 1.2850820 1.3370404 1.3370404 1.4904606 1.4904606 1.6281537 1.6281537 1.6434918 1.6434918 1.7705329 1.7705329 1.8965621 1.8965621 1.9345647 1.9345647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17793 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875801 -1.9875801 -1.9838135 -1.9838135 -1.9834791 -1.9834791 -1.9814766 -1.9814766 -1.9778782 -1.9778782 -1.9777087 -1.9777087 -1.9772749 -1.9772749 -1.9766618 -1.9766618 -1.9746638 -1.9746638 -1.9731148 -1.9731148 -0.3434941 -0.3434941 -0.1818428 -0.1818428 0.1878493 0.1878493 0.4191778 0.4191778 0.4716490 0.4716490 0.5390566 0.5390566 0.5396147 0.5396147 0.5646774 0.5646774 0.6101781 0.6101781 0.8042368 0.8042368 0.9344638 0.9344638 0.9411404 0.9411404 1.0382767 1.0382767 1.1143777 1.1143777 1.2851512 1.2851512 1.3377058 1.3377058 1.4903581 1.4903581 1.6284018 1.6284018 1.6427656 1.6427656 1.7709633 1.7709633 1.8964297 1.8964297 1.9348037 1.9348037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17905 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834792 -1.9834792 -1.9814766 -1.9814766 -1.9778780 -1.9778780 -1.9777088 -1.9777088 -1.9772748 -1.9772748 -1.9766617 -1.9766617 -1.9746635 -1.9746635 -1.9731152 -1.9731152 -0.3434198 -0.3434198 -0.1820368 -0.1820368 0.1881777 0.1881777 0.4190461 0.4190461 0.4717751 0.4717751 0.5390259 0.5390259 0.5396049 0.5396049 0.5645255 0.5645255 0.6101897 0.6101897 0.8038254 0.8038254 0.9346918 0.9346918 0.9412276 0.9412276 1.0381392 1.0381392 1.1142918 1.1142918 1.2852183 1.2852183 1.3383716 1.3383716 1.4902575 1.4902575 1.6286529 1.6286529 1.6420417 1.6420417 1.7713968 1.7713968 1.8962975 1.8962975 1.9350336 1.9350336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18018 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834794 -1.9834794 -1.9814766 -1.9814766 -1.9778778 -1.9778778 -1.9777090 -1.9777090 -1.9772748 -1.9772748 -1.9766616 -1.9766616 -1.9746632 -1.9746632 -1.9731156 -1.9731156 -0.3433451 -0.3433451 -0.1822313 -0.1822313 0.1885075 0.1885075 0.4189139 0.4189139 0.4719012 0.4719012 0.5389948 0.5389948 0.5395950 0.5395950 0.5643736 0.5643736 0.6102013 0.6102013 0.8034141 0.8034141 0.9349175 0.9349175 0.9413153 0.9413153 1.0380010 1.0380010 1.1142104 1.1142104 1.2852831 1.2852831 1.3390376 1.3390376 1.4901581 1.4901581 1.6289052 1.6289052 1.6413192 1.6413192 1.7718328 1.7718328 1.8961642 1.8961642 1.9352544 1.9352544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18131 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838136 -1.9838136 -1.9834795 -1.9834795 -1.9814766 -1.9814766 -1.9778776 -1.9778776 -1.9777092 -1.9777092 -1.9772747 -1.9772747 -1.9766614 -1.9766614 -1.9746628 -1.9746628 -1.9731159 -1.9731159 -0.3432701 -0.3432701 -0.1824265 -0.1824265 0.1888387 0.1888387 0.4187813 0.4187813 0.4720272 0.4720272 0.5389634 0.5389634 0.5395851 0.5395851 0.5642218 0.5642218 0.6102130 0.6102130 0.8030029 0.8030029 0.9351409 0.9351409 0.9414036 0.9414036 1.0378622 1.0378622 1.1141336 1.1141336 1.2853457 1.2853457 1.3397037 1.3397037 1.4900601 1.4900601 1.6291587 1.6291587 1.6405979 1.6405979 1.7722711 1.7722711 1.8960295 1.8960295 1.9354660 1.9354660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18243 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875800 -1.9875800 -1.9838137 -1.9838137 -1.9834796 -1.9834796 -1.9814766 -1.9814766 -1.9778774 -1.9778774 -1.9777093 -1.9777093 -1.9772746 -1.9772746 -1.9766613 -1.9766613 -1.9746625 -1.9746625 -1.9731163 -1.9731163 -0.3431946 -0.3431946 -0.1826223 -0.1826223 0.1891712 0.1891712 0.4186484 0.4186484 0.4721530 0.4721530 0.5389315 0.5389315 0.5395752 0.5395752 0.5640700 0.5640700 0.6102247 0.6102247 0.8025919 0.8025919 0.9353620 0.9353620 0.9414924 0.9414924 1.0377227 1.0377227 1.1140613 1.1140613 1.2854063 1.2854063 1.3403696 1.3403696 1.4899635 1.4899635 1.6294135 1.6294135 1.6398781 1.6398781 1.7727119 1.7727119 1.8958937 1.8958937 1.9356685 1.9356685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18356 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875799 -1.9875799 -1.9838137 -1.9838137 -1.9834798 -1.9834798 -1.9814766 -1.9814766 -1.9778772 -1.9778772 -1.9777095 -1.9777095 -1.9772746 -1.9772746 -1.9766612 -1.9766612 -1.9746622 -1.9746622 -1.9731167 -1.9731167 -0.3431188 -0.3431188 -0.1828187 -0.1828187 0.1895051 0.1895051 0.4185151 0.4185151 0.4722787 0.4722787 0.5388992 0.5388992 0.5395653 0.5395653 0.5639184 0.5639184 0.6102365 0.6102365 0.8021810 0.8021810 0.9355807 0.9355807 0.9415817 0.9415817 1.0375825 1.0375825 1.1139937 1.1139937 1.2854649 1.2854649 1.3410353 1.3410353 1.4898684 1.4898684 1.6296695 1.6296695 1.6391597 1.6391597 1.7731550 1.7731550 1.8957566 1.8957566 1.9358617 1.9358617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18468 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875799 -1.9875799 -1.9838138 -1.9838138 -1.9834799 -1.9834799 -1.9814766 -1.9814766 -1.9778770 -1.9778770 -1.9777096 -1.9777096 -1.9772745 -1.9772745 -1.9766611 -1.9766611 -1.9746619 -1.9746619 -1.9731171 -1.9731171 -0.3430426 -0.3430426 -0.1830157 -0.1830157 0.1898404 0.1898404 0.4183813 0.4183813 0.4724043 0.4724043 0.5388665 0.5388665 0.5395553 0.5395553 0.5637668 0.5637668 0.6102482 0.6102482 0.8017703 0.8017703 0.9357972 0.9357972 0.9416715 0.9416715 1.0374417 1.0374417 1.1139307 1.1139307 1.2855215 1.2855215 1.3417006 1.3417006 1.4897747 1.4897747 1.6299267 1.6299267 1.6384428 1.6384428 1.7736004 1.7736004 1.8956183 1.8956183 1.9360457 1.9360457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18581 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838138 -1.9838138 -1.9834800 -1.9834800 -1.9814766 -1.9814766 -1.9778768 -1.9778768 -1.9777098 -1.9777098 -1.9772745 -1.9772745 -1.9766610 -1.9766610 -1.9746616 -1.9746616 -1.9731174 -1.9731174 -0.3429660 -0.3429660 -0.1832133 -0.1832133 0.1901770 0.1901770 0.4182472 0.4182472 0.4725297 0.4725297 0.5388334 0.5388334 0.5395453 0.5395453 0.5636153 0.5636153 0.6102601 0.6102601 0.8013597 0.8013597 0.9360112 0.9360112 0.9417618 0.9417618 1.0373002 1.0373002 1.1138723 1.1138723 1.2855763 1.2855763 1.3423653 1.3423653 1.4896826 1.4896826 1.6301851 1.6301851 1.6377274 1.6377274 1.7740482 1.7740482 1.8954788 1.8954788 1.9362203 1.9362203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18694 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838138 -1.9838138 -1.9834801 -1.9834801 -1.9814766 -1.9814766 -1.9778766 -1.9778766 -1.9777099 -1.9777099 -1.9772744 -1.9772744 -1.9766609 -1.9766609 -1.9746612 -1.9746612 -1.9731178 -1.9731178 -0.3428891 -0.3428891 -0.1834114 -0.1834114 0.1905149 0.1905149 0.4181127 0.4181127 0.4726549 0.4726549 0.5387999 0.5387999 0.5395352 0.5395352 0.5634639 0.5634639 0.6102719 0.6102719 0.8009493 0.8009493 0.9362230 0.9362230 0.9418527 0.9418527 1.0371581 1.0371581 1.1138185 1.1138185 1.2856293 1.2856293 1.3430293 1.3430293 1.4895921 1.4895921 1.6304447 1.6304447 1.6370135 1.6370135 1.7744983 1.7744983 1.8953380 1.8953380 1.9363857 1.9363857 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18806 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142326 -3.2142326 -1.9875798 -1.9875798 -1.9838139 -1.9838139 -1.9834803 -1.9834803 -1.9814766 -1.9814766 -1.9778764 -1.9778764 -1.9777101 -1.9777101 -1.9772743 -1.9772743 -1.9766607 -1.9766607 -1.9746609 -1.9746609 -1.9731182 -1.9731182 -0.3428118 -0.3428118 -0.1836101 -0.1836101 0.1908541 0.1908541 0.4179778 0.4179778 0.4727800 0.4727800 0.5387660 0.5387660 0.5395252 0.5395252 0.5633127 0.5633127 0.6102838 0.6102838 0.8005391 0.8005391 0.9364323 0.9364323 0.9419441 0.9419441 1.0370153 1.0370153 1.1137694 1.1137694 1.2856805 1.2856805 1.3436924 1.3436924 1.4895033 1.4895033 1.6307055 1.6307055 1.6363014 1.6363014 1.7749506 1.7749506 1.8951960 1.8951960 1.9365417 1.9365417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18919 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838139 -1.9838139 -1.9834804 -1.9834804 -1.9814766 -1.9814766 -1.9778762 -1.9778762 -1.9777103 -1.9777103 -1.9772742 -1.9772742 -1.9766606 -1.9766606 -1.9746606 -1.9746606 -1.9731186 -1.9731186 -0.3427341 -0.3427341 -0.1838094 -0.1838094 0.1911946 0.1911946 0.4178425 0.4178425 0.4729049 0.4729049 0.5387317 0.5387317 0.5395151 0.5395151 0.5631617 0.5631617 0.6102957 0.6102957 0.8001291 0.8001291 0.9366393 0.9366393 0.9420360 0.9420360 1.0368718 1.0368718 1.1137249 1.1137249 1.2857300 1.2857300 1.3443546 1.3443546 1.4894162 1.4894162 1.6309675 1.6309675 1.6355909 1.6355909 1.7754052 1.7754052 1.8950527 1.8950527 1.9366884 1.9366884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19032 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838140 -1.9838140 -1.9834805 -1.9834805 -1.9814766 -1.9814766 -1.9778760 -1.9778760 -1.9777104 -1.9777104 -1.9772742 -1.9772742 -1.9766605 -1.9766605 -1.9746603 -1.9746603 -1.9731189 -1.9731189 -0.3426561 -0.3426561 -0.1840092 -0.1840092 0.1915365 0.1915365 0.4177068 0.4177068 0.4730296 0.4730296 0.5386969 0.5386969 0.5395050 0.5395050 0.5630108 0.5630108 0.6103076 0.6103076 0.7997192 0.7997192 0.9368440 0.9368440 0.9421284 0.9421284 1.0367278 1.0367278 1.1136851 1.1136851 1.2857779 1.2857779 1.3450156 1.3450156 1.4893308 1.4893308 1.6312307 1.6312307 1.6348821 1.6348821 1.7758620 1.7758620 1.8949081 1.8949081 1.9368256 1.9368256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19144 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875797 -1.9875797 -1.9838140 -1.9838140 -1.9834807 -1.9834807 -1.9814766 -1.9814766 -1.9778758 -1.9778758 -1.9777106 -1.9777106 -1.9772741 -1.9772741 -1.9766604 -1.9766604 -1.9746599 -1.9746599 -1.9731193 -1.9731193 -0.3425777 -0.3425777 -0.1842095 -0.1842095 0.1918796 0.1918796 0.4175707 0.4175707 0.4731542 0.4731542 0.5386617 0.5386617 0.5394948 0.5394948 0.5628602 0.5628602 0.6103196 0.6103196 0.7993095 0.7993095 0.9370462 0.9370462 0.9422214 0.9422214 1.0365830 1.0365830 1.1136499 1.1136499 1.2858242 1.2858242 1.3456753 1.3456753 1.4892473 1.4892473 1.6314950 1.6314950 1.6341750 1.6341750 1.7763211 1.7763211 1.8947623 1.8947623 1.9369535 1.9369535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19257 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838140 -1.9838140 -1.9834808 -1.9834808 -1.9814766 -1.9814766 -1.9778755 -1.9778755 -1.9777107 -1.9777107 -1.9772740 -1.9772740 -1.9766603 -1.9766603 -1.9746596 -1.9746596 -1.9731197 -1.9731197 -0.3424990 -0.3424990 -0.1844104 -0.1844104 0.1922240 0.1922240 0.4174342 0.4174342 0.4732785 0.4732785 0.5386261 0.5386261 0.5394847 0.5394847 0.5627098 0.5627098 0.6103316 0.6103316 0.7989001 0.7989001 0.9372460 0.9372460 0.9423148 0.9423148 1.0364377 1.0364377 1.1136194 1.1136194 1.2858690 1.2858690 1.3463337 1.3463337 1.4891657 1.4891657 1.6317605 1.6317605 1.6334698 1.6334698 1.7767823 1.7767823 1.8946153 1.8946153 1.9370720 1.9370720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19369 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838141 -1.9838141 -1.9834809 -1.9834809 -1.9814766 -1.9814766 -1.9778753 -1.9778753 -1.9777109 -1.9777109 -1.9772740 -1.9772740 -1.9766601 -1.9766601 -1.9746593 -1.9746593 -1.9731201 -1.9731201 -0.3424198 -0.3424198 -0.1846118 -0.1846118 0.1925696 0.1925696 0.4172973 0.4172973 0.4734026 0.4734026 0.5385900 0.5385900 0.5394745 0.5394745 0.5625596 0.5625596 0.6103437 0.6103437 0.7984908 0.7984908 0.9374435 0.9374435 0.9424088 0.9424088 1.0362917 1.0362917 1.1135936 1.1135936 1.2859122 1.2859122 1.3469905 1.3469905 1.4890860 1.4890860 1.6320272 1.6320272 1.6327665 1.6327665 1.7772457 1.7772457 1.8944669 1.8944669 1.9371812 1.9371812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19482 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875796 -1.9875796 -1.9838141 -1.9838141 -1.9834810 -1.9834810 -1.9814766 -1.9814766 -1.9778751 -1.9778751 -1.9777111 -1.9777111 -1.9772739 -1.9772739 -1.9766600 -1.9766600 -1.9746589 -1.9746589 -1.9731204 -1.9731204 -0.3423404 -0.3423404 -0.1848137 -0.1848137 0.1929165 0.1929165 0.4171599 0.4171599 0.4735265 0.4735265 0.5385536 0.5385536 0.5394643 0.5394643 0.5624097 0.5624097 0.6103557 0.6103557 0.7980818 0.7980818 0.9376386 0.9376386 0.9425033 0.9425033 1.0361451 1.0361451 1.1135725 1.1135725 1.2859541 1.2859541 1.3476456 1.3476456 1.4890084 1.4890084 1.6320650 1.6320650 1.6322950 1.6322950 1.7777112 1.7777112 1.8943173 1.8943173 1.9372809 1.9372809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19595 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875795 -1.9875795 -1.9838141 -1.9838141 -1.9834812 -1.9834812 -1.9814766 -1.9814766 -1.9778749 -1.9778749 -1.9777112 -1.9777112 -1.9772738 -1.9772738 -1.9766599 -1.9766599 -1.9746586 -1.9746586 -1.9731208 -1.9731208 -0.3422606 -0.3422606 -0.1850161 -0.1850161 0.1932647 0.1932647 0.4170222 0.4170222 0.4736501 0.4736501 0.5385166 0.5385166 0.5394540 0.5394540 0.5622601 0.5622601 0.6103678 0.6103678 0.7976729 0.7976729 0.9378312 0.9378312 0.9425983 0.9425983 1.0359978 1.0359978 1.1135560 1.1135560 1.2859945 1.2859945 1.3482989 1.3482989 1.4889328 1.4889328 1.6313655 1.6313655 1.6325640 1.6325640 1.7781788 1.7781788 1.8941665 1.8941665 1.9373712 1.9373712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19707 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875795 -1.9875795 -1.9838142 -1.9838142 -1.9834813 -1.9834813 -1.9814766 -1.9814766 -1.9778747 -1.9778747 -1.9777114 -1.9777114 -1.9772737 -1.9772737 -1.9766598 -1.9766598 -1.9746583 -1.9746583 -1.9731212 -1.9731212 -0.3421804 -0.3421804 -0.1852190 -0.1852190 0.1936140 0.1936140 0.4168841 0.4168841 0.4737735 0.4737735 0.5384793 0.5384793 0.5394438 0.5394438 0.5621108 0.5621108 0.6103799 0.6103799 0.7972643 0.7972643 0.9380214 0.9380214 0.9426938 0.9426938 1.0358500 1.0358500 1.1135443 1.1135443 1.2860336 1.2860336 1.3489503 1.3489503 1.4888593 1.4888593 1.6306680 1.6306680 1.6328341 1.6328341 1.7786485 1.7786485 1.8940143 1.8940143 1.9374522 1.9374522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19820 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875794 -1.9875794 -1.9838142 -1.9838142 -1.9834814 -1.9834814 -1.9814766 -1.9814766 -1.9778745 -1.9778745 -1.9777115 -1.9777115 -1.9772737 -1.9772737 -1.9766596 -1.9766596 -1.9746579 -1.9746579 -1.9731216 -1.9731216 -0.3420999 -0.3420999 -0.1854224 -0.1854224 0.1939646 0.1939646 0.4167456 0.4167456 0.4738967 0.4738967 0.5384414 0.5384414 0.5394335 0.5394335 0.5619618 0.5619618 0.6103920 0.6103920 0.7968560 0.7968560 0.9382093 0.9382093 0.9427899 0.9427899 1.0357015 1.0357015 1.1135372 1.1135372 1.2860713 1.2860713 1.3495996 1.3495996 1.4887881 1.4887881 1.6299725 1.6299725 1.6331053 1.6331053 1.7791204 1.7791204 1.8938609 1.8938609 1.9375238 1.9375238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19932 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875794 -1.9875794 -1.9838143 -1.9838143 -1.9834815 -1.9834815 -1.9814765 -1.9814765 -1.9778742 -1.9778742 -1.9777117 -1.9777117 -1.9772736 -1.9772736 -1.9766595 -1.9766595 -1.9746576 -1.9746576 -1.9731219 -1.9731219 -0.3420190 -0.3420190 -0.1856262 -0.1856262 0.1943164 0.1943164 0.4166067 0.4166067 0.4740196 0.4740196 0.5384032 0.5384032 0.5394232 0.5394232 0.5618131 0.5618131 0.6104042 0.6104042 0.7964478 0.7964478 0.9383947 0.9383947 0.9428865 0.9428865 1.0355524 1.0355524 1.1135348 1.1135348 1.2861078 1.2861078 1.3502466 1.3502466 1.4887191 1.4887191 1.6292791 1.6292791 1.6333777 1.6333777 1.7795942 1.7795942 1.8937062 1.8937062 1.9375860 1.9375860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20045 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838143 -1.9838143 -1.9834817 -1.9834817 -1.9814765 -1.9814765 -1.9778740 -1.9778740 -1.9777119 -1.9777119 -1.9772735 -1.9772735 -1.9766594 -1.9766594 -1.9746572 -1.9746572 -1.9731223 -1.9731223 -0.3419378 -0.3419378 -0.1858305 -0.1858305 0.1946694 0.1946694 0.4164673 0.4164673 0.4741422 0.4741422 0.5383645 0.5383645 0.5394129 0.5394129 0.5616648 0.5616648 0.6104164 0.6104164 0.7960400 0.7960400 0.9385777 0.9385777 0.9429835 0.9429835 1.0354026 1.0354026 1.1135371 1.1135371 1.2861431 1.2861431 1.3508913 1.3508913 1.4886525 1.4886525 1.6285878 1.6285878 1.6336512 1.6336512 1.7800701 1.7800701 1.8935503 1.8935503 1.9376389 1.9376389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20158 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838143 -1.9838143 -1.9834818 -1.9834818 -1.9814765 -1.9814765 -1.9778738 -1.9778738 -1.9777120 -1.9777120 -1.9772734 -1.9772734 -1.9766593 -1.9766593 -1.9746569 -1.9746569 -1.9731227 -1.9731227 -0.3418563 -0.3418563 -0.1860353 -0.1860353 0.1950235 0.1950235 0.4163276 0.4163276 0.4742645 0.4742645 0.5383253 0.5383253 0.5394026 0.5394026 0.5615168 0.5615168 0.6104286 0.6104286 0.7956323 0.7956323 0.9387583 0.9387583 0.9430811 0.9430811 1.0352523 1.0352523 1.1135441 1.1135441 1.2861772 1.2861772 1.3515335 1.3515335 1.4885882 1.4885882 1.6278987 1.6278987 1.6339257 1.6339257 1.7805481 1.7805481 1.8933930 1.8933930 1.9376825 1.9376825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20270 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875793 -1.9875793 -1.9838144 -1.9838144 -1.9834819 -1.9834819 -1.9814765 -1.9814765 -1.9778736 -1.9778736 -1.9777122 -1.9777122 -1.9772734 -1.9772734 -1.9766591 -1.9766591 -1.9746565 -1.9746565 -1.9731231 -1.9731231 -0.3417744 -0.3417744 -0.1862405 -0.1862405 0.1953789 0.1953789 0.4161874 0.4161874 0.4743866 0.4743866 0.5382857 0.5382857 0.5393922 0.5393922 0.5613693 0.5613693 0.6104408 0.6104408 0.7952250 0.7952250 0.9389364 0.9389364 0.9431792 0.9431792 1.0351014 1.0351014 1.1135558 1.1135558 1.2862101 1.2862101 1.3521731 1.3521731 1.4885264 1.4885264 1.6272118 1.6272118 1.6342014 1.6342014 1.7810280 1.7810280 1.8932345 1.8932345 1.9377168 1.9377168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20383 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875792 -1.9875792 -1.9838144 -1.9838144 -1.9834820 -1.9834820 -1.9814765 -1.9814765 -1.9778733 -1.9778733 -1.9777123 -1.9777123 -1.9772733 -1.9772733 -1.9766590 -1.9766590 -1.9746562 -1.9746562 -1.9731235 -1.9731235 -0.3416922 -0.3416922 -0.1864462 -0.1864462 0.1957354 0.1957354 0.4160468 0.4160468 0.4745083 0.4745083 0.5382456 0.5382456 0.5393819 0.5393819 0.5612222 0.5612222 0.6104531 0.6104531 0.7948179 0.7948179 0.9391121 0.9391121 0.9432778 0.9432778 1.0349498 1.0349498 1.1135722 1.1135722 1.2862418 1.2862418 1.3528100 1.3528100 1.4884672 1.4884672 1.6265272 1.6265272 1.6344782 1.6344782 1.7815099 1.7815099 1.8930746 1.8930746 1.9377418 1.9377418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20495 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875792 -1.9875792 -1.9838144 -1.9838144 -1.9834822 -1.9834822 -1.9814765 -1.9814765 -1.9778731 -1.9778731 -1.9777125 -1.9777125 -1.9772732 -1.9772732 -1.9766589 -1.9766589 -1.9746558 -1.9746558 -1.9731238 -1.9731238 -0.3416096 -0.3416096 -0.1866523 -0.1866523 0.1960930 0.1960930 0.4159058 0.4159058 0.4746297 0.4746297 0.5382051 0.5382051 0.5393715 0.5393715 0.5610755 0.5610755 0.6104654 0.6104654 0.7944110 0.7944110 0.9392854 0.9392854 0.9433770 0.9433770 1.0347977 1.0347977 1.1135933 1.1135933 1.2862725 1.2862725 1.3534439 1.3534439 1.4884105 1.4884105 1.6258449 1.6258449 1.6347561 1.6347561 1.7819938 1.7819938 1.8929135 1.8929135 1.9377576 1.9377576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20608 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875791 -1.9875791 -1.9838145 -1.9838145 -1.9834823 -1.9834823 -1.9814765 -1.9814765 -1.9778729 -1.9778729 -1.9777127 -1.9777127 -1.9772731 -1.9772731 -1.9766588 -1.9766588 -1.9746555 -1.9746555 -1.9731242 -1.9731242 -0.3415267 -0.3415267 -0.1868588 -0.1868588 0.1964518 0.1964518 0.4157644 0.4157644 0.4747508 0.4747508 0.5381641 0.5381641 0.5393611 0.5393611 0.5609292 0.5609292 0.6104777 0.6104777 0.7940045 0.7940045 0.9394563 0.9394563 0.9434766 0.9434766 1.0346449 1.0346449 1.1136190 1.1136190 1.2863021 1.2863021 1.3540749 1.3540749 1.4883565 1.4883565 1.6251649 1.6251649 1.6350350 1.6350350 1.7824796 1.7824796 1.8927511 1.8927511 1.9377642 1.9377642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20721 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875791 -1.9875791 -1.9838145 -1.9838145 -1.9834824 -1.9834824 -1.9814765 -1.9814765 -1.9778727 -1.9778727 -1.9777128 -1.9777128 -1.9772731 -1.9772731 -1.9766586 -1.9766586 -1.9746551 -1.9746551 -1.9731246 -1.9731246 -0.3414435 -0.3414435 -0.1870657 -0.1870657 0.1968117 0.1968117 0.4156226 0.4156226 0.4748716 0.4748716 0.5381227 0.5381227 0.5393506 0.5393506 0.5607834 0.5607834 0.6104900 0.6104900 0.7935982 0.7935982 0.9396248 0.9396248 0.9435768 0.9435768 1.0344916 1.0344916 1.1136495 1.1136495 1.2863307 1.2863307 1.3547026 1.3547026 1.4883053 1.4883053 1.6244873 1.6244873 1.6353151 1.6353151 1.7829673 1.7829673 1.8925874 1.8925874 1.9377616 1.9377616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20833 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875790 -1.9875790 -1.9838145 -1.9838145 -1.9834825 -1.9834825 -1.9814765 -1.9814765 -1.9778724 -1.9778724 -1.9777130 -1.9777130 -1.9772730 -1.9772730 -1.9766585 -1.9766585 -1.9746548 -1.9746548 -1.9731250 -1.9731250 -0.3413600 -0.3413600 -0.1872730 -0.1872730 0.1971728 0.1971728 0.4154803 0.4154803 0.4749921 0.4749921 0.5380808 0.5380808 0.5393402 0.5393402 0.5606381 0.5606381 0.6105023 0.6105023 0.7931922 0.7931922 0.9397908 0.9397908 0.9436774 0.9436774 1.0343377 1.0343377 1.1136846 1.1136846 1.2863583 1.2863583 1.3553271 1.3553271 1.4882569 1.4882569 1.6238122 1.6238122 1.6355961 1.6355961 1.7834569 1.7834569 1.8924224 1.8924224 1.9377499 1.9377499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20946 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875790 -1.9875790 -1.9838146 -1.9838146 -1.9834827 -1.9834827 -1.9814765 -1.9814765 -1.9778722 -1.9778722 -1.9777131 -1.9777131 -1.9772729 -1.9772729 -1.9766584 -1.9766584 -1.9746544 -1.9746544 -1.9731254 -1.9731254 -0.3412761 -0.3412761 -0.1874807 -0.1874807 0.1975349 0.1975349 0.4153377 0.4153377 0.4751122 0.4751122 0.5380384 0.5380384 0.5393298 0.5393298 0.5604933 0.5604933 0.6105147 0.6105147 0.7927866 0.7927866 0.9399544 0.9399544 0.9437786 0.9437786 1.0341831 1.0341831 1.1137244 1.1137244 1.2863849 1.2863849 1.3559482 1.3559482 1.4882113 1.4882113 1.6231395 1.6231395 1.6358783 1.6358783 1.7839484 1.7839484 1.8922561 1.8922561 1.9377291 1.9377291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21059 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875789 -1.9875789 -1.9838146 -1.9838146 -1.9834828 -1.9834828 -1.9814765 -1.9814765 -1.9778720 -1.9778720 -1.9777133 -1.9777133 -1.9772728 -1.9772728 -1.9766582 -1.9766582 -1.9746541 -1.9746541 -1.9731258 -1.9731258 -0.3411919 -0.3411919 -0.1876888 -0.1876888 0.1978982 0.1978982 0.4151946 0.4151946 0.4752319 0.4752319 0.5379956 0.5379956 0.5393193 0.5393193 0.5603491 0.5603491 0.6105271 0.6105271 0.7923812 0.7923812 0.9401156 0.9401156 0.9438803 0.9438803 1.0340280 1.0340280 1.1137689 1.1137689 1.2864106 1.2864106 1.3565658 1.3565658 1.4881687 1.4881687 1.6224694 1.6224694 1.6361615 1.6361615 1.7844417 1.7844417 1.8920885 1.8920885 1.9376993 1.9376993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21171 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875789 -1.9875789 -1.9838146 -1.9838146 -1.9834829 -1.9834829 -1.9814764 -1.9814764 -1.9778717 -1.9778717 -1.9777135 -1.9777135 -1.9772727 -1.9772727 -1.9766581 -1.9766581 -1.9746537 -1.9746537 -1.9731261 -1.9731261 -0.3411074 -0.3411074 -0.1878973 -0.1878973 0.1982625 0.1982625 0.4150510 0.4150510 0.4753513 0.4753513 0.5379523 0.5379523 0.5393088 0.5393088 0.5602053 0.5602053 0.6105395 0.6105395 0.7919761 0.7919761 0.9402743 0.9402743 0.9439825 0.9439825 1.0338724 1.0338724 1.1138181 1.1138181 1.2864353 1.2864353 1.3571796 1.3571796 1.4881291 1.4881291 1.6218019 1.6218019 1.6364457 1.6364457 1.7849369 1.7849369 1.8919196 1.8919196 1.9376604 1.9376604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21284 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875788 -1.9875788 -1.9838147 -1.9838147 -1.9834830 -1.9834830 -1.9814764 -1.9814764 -1.9778715 -1.9778715 -1.9777136 -1.9777136 -1.9772726 -1.9772726 -1.9766580 -1.9766580 -1.9746533 -1.9746533 -1.9731265 -1.9731265 -0.3410226 -0.3410226 -0.1881061 -0.1881061 0.1986279 0.1986279 0.4149071 0.4149071 0.4754702 0.4754702 0.5379085 0.5379085 0.5392983 0.5392983 0.5600621 0.5600621 0.6105519 0.6105519 0.7915714 0.7915714 0.9404307 0.9404307 0.9440852 0.9440852 1.0337161 1.0337161 1.1138719 1.1138719 1.2864591 1.2864591 1.3577896 1.3577896 1.4880926 1.4880926 1.6211369 1.6211369 1.6367310 1.6367310 1.7854339 1.7854339 1.8917494 1.8917494 1.9376126 1.9376126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21396 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875788 -1.9875788 -1.9838147 -1.9838147 -1.9834832 -1.9834832 -1.9814764 -1.9814764 -1.9778713 -1.9778713 -1.9777138 -1.9777138 -1.9772726 -1.9772726 -1.9766578 -1.9766578 -1.9746530 -1.9746530 -1.9731269 -1.9731269 -0.3409374 -0.3409374 -0.1883153 -0.1883153 0.1989943 0.1989943 0.4147627 0.4147627 0.4755888 0.4755888 0.5378643 0.5378643 0.5392878 0.5392878 0.5599195 0.5599195 0.6105643 0.6105643 0.7911670 0.7911670 0.9405846 0.9405846 0.9441884 0.9441884 1.0335593 1.0335593 1.1139304 1.1139304 1.2864821 1.2864821 1.3583957 1.3583957 1.4880593 1.4880593 1.6204747 1.6204747 1.6370172 1.6370172 1.7859327 1.7859327 1.8915779 1.8915779 1.9375559 1.9375559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21509 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875787 -1.9875787 -1.9838147 -1.9838147 -1.9834833 -1.9834833 -1.9814764 -1.9814764 -1.9778710 -1.9778710 -1.9777139 -1.9777139 -1.9772725 -1.9772725 -1.9766577 -1.9766577 -1.9746526 -1.9746526 -1.9731273 -1.9731273 -0.3408520 -0.3408520 -0.1885248 -0.1885248 0.1993618 0.1993618 0.4146179 0.4146179 0.4757070 0.4757070 0.5378196 0.5378196 0.5392773 0.5392773 0.5597775 0.5597775 0.6105768 0.6105768 0.7907630 0.7907630 0.9407361 0.9407361 0.9442921 0.9442921 1.0334019 1.0334019 1.1139935 1.1139935 1.2865042 1.2865042 1.3589978 1.3589978 1.4880293 1.4880293 1.6198151 1.6198151 1.6373045 1.6373045 1.7864333 1.7864333 1.8914051 1.8914051 1.9374904 1.9374904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21622 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875787 -1.9875787 -1.9838147 -1.9838147 -1.9834834 -1.9834834 -1.9814764 -1.9814764 -1.9778708 -1.9778708 -1.9777141 -1.9777141 -1.9772724 -1.9772724 -1.9766576 -1.9766576 -1.9746522 -1.9746522 -1.9731277 -1.9731277 -0.3407662 -0.3407662 -0.1887347 -0.1887347 0.1997303 0.1997303 0.4144727 0.4144727 0.4758248 0.4758248 0.5377744 0.5377744 0.5392667 0.5392667 0.5596361 0.5596361 0.6105893 0.6105893 0.7903592 0.7903592 0.9408852 0.9408852 0.9443963 0.9443963 1.0332439 1.0332439 1.1140612 1.1140612 1.2865255 1.2865255 1.3595956 1.3595956 1.4880026 1.4880026 1.6191583 1.6191583 1.6375929 1.6375929 1.7869356 1.7869356 1.8912310 1.8912310 1.9374160 1.9374160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4086.710 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21734 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875786 -1.9875786 -1.9838148 -1.9838148 -1.9834835 -1.9834835 -1.9814764 -1.9814764 -1.9778706 -1.9778706 -1.9777143 -1.9777143 -1.9772723 -1.9772723 -1.9766574 -1.9766574 -1.9746519 -1.9746519 -1.9731281 -1.9731281 -0.3406801 -0.3406801 -0.1889449 -0.1889449 0.2000999 0.2000999 0.4143270 0.4143270 0.4759422 0.4759422 0.5377288 0.5377288 0.5392562 0.5392562 0.5594954 0.5594954 0.6106017 0.6106017 0.7899559 0.7899559 0.9410320 0.9410320 0.9445010 0.9445010 1.0330854 1.0330854 1.1141336 1.1141336 1.2865460 1.2865460 1.3601890 1.3601890 1.4879792 1.4879792 1.6185043 1.6185043 1.6378822 1.6378822 1.7874397 1.7874397 1.8910556 1.8910556 1.9373330 1.9373330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21847 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875786 -1.9875786 -1.9838148 -1.9838148 -1.9834837 -1.9834837 -1.9814764 -1.9814764 -1.9778703 -1.9778703 -1.9777144 -1.9777144 -1.9772722 -1.9772722 -1.9766573 -1.9766573 -1.9746515 -1.9746515 -1.9731284 -1.9731284 -0.3405938 -0.3405938 -0.1891554 -0.1891554 0.2004705 0.2004705 0.4141809 0.4141809 0.4760591 0.4760591 0.5376827 0.5376827 0.5392456 0.5392456 0.5593552 0.5593552 0.6106142 0.6106142 0.7895529 0.7895529 0.9411763 0.9411763 0.9446062 0.9446062 1.0329263 1.0329263 1.1142106 1.1142106 1.2865657 1.2865657 1.3607780 1.3607780 1.4879594 1.4879594 1.6178532 1.6178532 1.6381725 1.6381725 1.7879455 1.7879455 1.8908788 1.8908788 1.9372412 1.9372412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21959 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875785 -1.9875785 -1.9838148 -1.9838148 -1.9834838 -1.9834838 -1.9814763 -1.9814763 -1.9778701 -1.9778701 -1.9777146 -1.9777146 -1.9772721 -1.9772721 -1.9766572 -1.9766572 -1.9746511 -1.9746511 -1.9731288 -1.9731288 -0.3405071 -0.3405071 -0.1893663 -0.1893663 0.2008420 0.2008420 0.4140343 0.4140343 0.4761756 0.4761756 0.5376362 0.5376362 0.5392350 0.5392350 0.5592158 0.5592158 0.6106267 0.6106267 0.7891502 0.7891502 0.9413182 0.9413182 0.9447120 0.9447120 1.0327666 1.0327666 1.1142922 1.1142922 1.2865846 1.2865846 1.3613624 1.3613624 1.4879431 1.4879431 1.6172049 1.6172049 1.6384638 1.6384638 1.7884529 1.7884529 1.8907008 1.8907008 1.9371407 1.9371407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22072 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875785 -1.9875785 -1.9838149 -1.9838149 -1.9834839 -1.9834839 -1.9814763 -1.9814763 -1.9778698 -1.9778698 -1.9777147 -1.9777147 -1.9772720 -1.9772720 -1.9766570 -1.9766570 -1.9746508 -1.9746508 -1.9731292 -1.9731292 -0.3404201 -0.3404201 -0.1895774 -0.1895774 0.2012146 0.2012146 0.4138873 0.4138873 0.4762916 0.4762916 0.5375892 0.5375892 0.5392245 0.5392245 0.5590770 0.5590770 0.6106393 0.6106393 0.7887479 0.7887479 0.9414577 0.9414577 0.9448182 0.9448182 1.0326064 1.0326064 1.1143784 1.1143784 1.2866028 1.2866028 1.3619421 1.3619421 1.4879304 1.4879304 1.6165596 1.6165596 1.6387560 1.6387560 1.7889621 1.7889621 1.8905215 1.8905215 1.9370318 1.9370318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22185 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875784 -1.9875784 -1.9838149 -1.9838149 -1.9834840 -1.9834840 -1.9814763 -1.9814763 -1.9778696 -1.9778696 -1.9777149 -1.9777149 -1.9772719 -1.9772719 -1.9766569 -1.9766569 -1.9746504 -1.9746504 -1.9731296 -1.9731296 -0.3403328 -0.3403328 -0.1897889 -0.1897889 0.2015882 0.2015882 0.4137399 0.4137399 0.4764072 0.4764072 0.5375417 0.5375417 0.5392139 0.5392139 0.5589389 0.5589389 0.6106518 0.6106518 0.7883460 0.7883460 0.9415949 0.9415949 0.9449249 0.9449249 1.0324457 1.0324457 1.1144692 1.1144692 1.2866203 1.2866203 1.3625169 1.3625169 1.4879214 1.4879214 1.6159173 1.6159173 1.6390493 1.6390493 1.7894730 1.7894730 1.8903409 1.8903409 1.9369143 1.9369143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22297 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142325 -3.2142325 -1.9875784 -1.9875784 -1.9838149 -1.9838149 -1.9834841 -1.9834841 -1.9814763 -1.9814763 -1.9778694 -1.9778694 -1.9777150 -1.9777150 -1.9772719 -1.9772719 -1.9766568 -1.9766568 -1.9746500 -1.9746500 -1.9731300 -1.9731300 -0.3402452 -0.3402452 -0.1900006 -0.1900006 0.2019627 0.2019627 0.4135920 0.4135920 0.4765223 0.4765223 0.5374937 0.5374937 0.5392033 0.5392033 0.5588015 0.5588015 0.6106643 0.6106643 0.7879445 0.7879445 0.9417297 0.9417297 0.9450322 0.9450322 1.0322844 1.0322844 1.1145646 1.1145646 1.2866370 1.2866370 1.3630867 1.3630867 1.4879162 1.4879162 1.6152780 1.6152780 1.6393434 1.6393434 1.7899854 1.7899854 1.8901589 1.8901589 1.9367883 1.9367883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8428.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22410 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875783 -1.9875783 -1.9838149 -1.9838149 -1.9834843 -1.9834843 -1.9814763 -1.9814763 -1.9778691 -1.9778691 -1.9777152 -1.9777152 -1.9772718 -1.9772718 -1.9766566 -1.9766566 -1.9746497 -1.9746497 -1.9731304 -1.9731304 -0.3401574 -0.3401574 -0.1902126 -0.1902126 0.2023382 0.2023382 0.4134436 0.4134436 0.4766369 0.4766369 0.5374453 0.5374453 0.5391927 0.5391927 0.5586648 0.5586648 0.6106769 0.6106769 0.7875434 0.7875434 0.9418622 0.9418622 0.9451399 0.9451399 1.0321226 1.0321226 1.1146646 1.1146646 1.2866531 1.2866531 1.3636513 1.3636513 1.4879149 1.4879149 1.6146418 1.6146418 1.6396386 1.6396386 1.7904995 1.7904995 1.8899757 1.8899757 1.9366539 1.9366539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22523 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875783 -1.9875783 -1.9838150 -1.9838150 -1.9834844 -1.9834844 -1.9814763 -1.9814763 -1.9778689 -1.9778689 -1.9777154 -1.9777154 -1.9772717 -1.9772717 -1.9766565 -1.9766565 -1.9746493 -1.9746493 -1.9731307 -1.9731307 -0.3400692 -0.3400692 -0.1904248 -0.1904248 0.2027146 0.2027146 0.4132949 0.4132949 0.4767510 0.4767510 0.5373965 0.5373965 0.5391820 0.5391820 0.5585289 0.5585289 0.6106895 0.6106895 0.7871427 0.7871427 0.9419922 0.9419922 0.9452481 0.9452481 1.0319602 1.0319602 1.1147690 1.1147690 1.2866685 1.2866685 1.3642107 1.3642107 1.4879175 1.4879175 1.6140087 1.6140087 1.6399347 1.6399347 1.7910152 1.7910152 1.8897911 1.8897911 1.9365113 1.9365113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22635 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397159 -3.2397159 -3.2142324 -3.2142324 -1.9875782 -1.9875782 -1.9838150 -1.9838150 -1.9834845 -1.9834845 -1.9814762 -1.9814762 -1.9778686 -1.9778686 -1.9777155 -1.9777155 -1.9772716 -1.9772716 -1.9766563 -1.9766563 -1.9746489 -1.9746489 -1.9731311 -1.9731311 -0.3399808 -0.3399808 -0.1906374 -0.1906374 0.2030919 0.2030919 0.4131456 0.4131456 0.4768646 0.4768646 0.5373472 0.5373472 0.5391714 0.5391714 0.5583938 0.5583938 0.6107021 0.6107021 0.7867424 0.7867424 0.9421200 0.9421200 0.9453569 0.9453569 1.0317973 1.0317973 1.1148781 1.1148781 1.2866833 1.2866833 1.3647647 1.3647647 1.4879241 1.4879241 1.6133787 1.6133787 1.6402317 1.6402317 1.7915325 1.7915325 1.8896053 1.8896053 1.9363603 1.9363603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22748 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875782 -1.9875782 -1.9838150 -1.9838150 -1.9834846 -1.9834846 -1.9814762 -1.9814762 -1.9778684 -1.9778684 -1.9777157 -1.9777157 -1.9772715 -1.9772715 -1.9766562 -1.9766562 -1.9746485 -1.9746485 -1.9731315 -1.9731315 -0.3398920 -0.3398920 -0.1908501 -0.1908501 0.2034702 0.2034702 0.4129959 0.4129959 0.4769777 0.4769777 0.5372974 0.5372974 0.5391608 0.5391608 0.5582594 0.5582594 0.6107146 0.6107146 0.7863425 0.7863425 0.9422454 0.9422454 0.9454661 0.9454661 1.0316338 1.0316338 1.1149916 1.1149916 1.2866974 1.2866974 1.3653132 1.3653132 1.4879348 1.4879348 1.6127520 1.6127520 1.6405296 1.6405296 1.7920513 1.7920513 1.8894181 1.8894181 1.9362012 1.9362012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22860 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875781 -1.9875781 -1.9838151 -1.9838151 -1.9834847 -1.9834847 -1.9814762 -1.9814762 -1.9778681 -1.9778681 -1.9777158 -1.9777158 -1.9772714 -1.9772714 -1.9766560 -1.9766560 -1.9746481 -1.9746481 -1.9731319 -1.9731319 -0.3398030 -0.3398030 -0.1910631 -0.1910631 0.2038494 0.2038494 0.4128458 0.4128458 0.4770903 0.4770903 0.5372472 0.5372472 0.5391501 0.5391501 0.5581258 0.5581258 0.6107272 0.6107272 0.7859431 0.7859431 0.9423684 0.9423684 0.9455759 0.9455759 1.0314699 1.0314699 1.1151096 1.1151096 1.2867109 1.2867109 1.3658560 1.3658560 1.4879496 1.4879496 1.6121286 1.6121286 1.6408285 1.6408285 1.7925717 1.7925717 1.8892297 1.8892297 1.9360339 1.9360339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22973 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875780 -1.9875780 -1.9838151 -1.9838151 -1.9834849 -1.9834849 -1.9814762 -1.9814762 -1.9778679 -1.9778679 -1.9777160 -1.9777160 -1.9772713 -1.9772713 -1.9766559 -1.9766559 -1.9746478 -1.9746478 -1.9731323 -1.9731323 -0.3397138 -0.3397138 -0.1912764 -0.1912764 0.2042295 0.2042295 0.4126952 0.4126952 0.4772023 0.4772023 0.5371966 0.5371966 0.5391395 0.5391395 0.5579930 0.5579930 0.6107399 0.6107399 0.7855441 0.7855441 0.9424892 0.9424892 0.9456861 0.9456861 1.0313054 1.0313054 1.1152322 1.1152322 1.2867238 1.2867238 1.3663931 1.3663931 1.4879687 1.4879687 1.6115084 1.6115084 1.6411283 1.6411283 1.7930936 1.7930936 1.8890399 1.8890399 1.9358586 1.9358586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23086 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397160 -3.2397160 -3.2142324 -3.2142324 -1.9875780 -1.9875780 -1.9838151 -1.9838151 -1.9834850 -1.9834850 -1.9814761 -1.9814761 -1.9778677 -1.9778677 -1.9777161 -1.9777161 -1.9772712 -1.9772712 -1.9766558 -1.9766558 -1.9746474 -1.9746474 -1.9731327 -1.9731327 -0.3396242 -0.3396242 -0.1914898 -0.1914898 0.2046105 0.2046105 0.4125441 0.4125441 0.4773138 0.4773138 0.5371455 0.5371455 0.5391288 0.5391288 0.5578610 0.5578610 0.6107525 0.6107525 0.7851455 0.7851455 0.9426076 0.9426076 0.9457968 0.9457968 1.0311403 1.0311403 1.1153592 1.1153592 1.2867361 1.2867361 1.3669243 1.3669243 1.4879921 1.4879921 1.6108917 1.6108917 1.6414289 1.6414289 1.7936170 1.7936170 1.8888489 1.8888489 1.9356752 1.9356752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23198 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875778 -1.9875778 -1.9838151 -1.9838151 -1.9834850 -1.9834850 -1.9814469 -1.9814469 -1.9778448 -1.9778448 -1.9776995 -1.9776995 -1.9772705 -1.9772705 -1.9766494 -1.9766494 -1.9746316 -1.9746316 -1.9731308 -1.9731308 -0.3395343 -0.3395343 -0.1917033 -0.1917033 0.2049925 0.2049925 0.4123948 0.4123948 0.4774251 0.4774251 0.5370955 0.5370955 0.5391221 0.5391221 0.5577311 0.5577311 0.6107792 0.6107792 0.7847520 0.7847520 0.9427242 0.9427242 0.9459081 0.9459081 1.0309765 1.0309765 1.1154910 1.1154910 1.2867478 1.2867478 1.3674495 1.3674495 1.4880210 1.4880210 1.6102784 1.6102784 1.6417323 1.6417323 1.7941436 1.7941436 1.8886605 1.8886605 1.9354847 1.9354847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23311 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875778 -1.9875778 -1.9838151 -1.9838151 -1.9834851 -1.9834851 -1.9814469 -1.9814469 -1.9778445 -1.9778445 -1.9776998 -1.9776998 -1.9772704 -1.9772704 -1.9766493 -1.9766493 -1.9746312 -1.9746312 -1.9731312 -1.9731312 -0.3394442 -0.3394442 -0.1919172 -0.1919172 0.2053752 0.2053752 0.4122428 0.4122428 0.4775355 0.4775355 0.5370435 0.5370435 0.5391115 0.5391115 0.5576008 0.5576008 0.6107918 0.6107918 0.7843543 0.7843543 0.9428381 0.9428381 0.9460198 0.9460198 1.0308105 1.0308105 1.1156269 1.1156269 1.2867589 1.2867589 1.3679685 1.3679685 1.4880532 1.4880532 1.6096685 1.6096685 1.6420347 1.6420347 1.7946699 1.7946699 1.8884669 1.8884669 1.9352856 1.9352856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23423 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875777 -1.9875777 -1.9838152 -1.9838152 -1.9834852 -1.9834852 -1.9814469 -1.9814469 -1.9778443 -1.9778443 -1.9777000 -1.9777000 -1.9772703 -1.9772703 -1.9766492 -1.9766492 -1.9746308 -1.9746308 -1.9731316 -1.9731316 -0.3393538 -0.3393538 -0.1921313 -0.1921313 0.2057587 0.2057587 0.4120904 0.4120904 0.4776453 0.4776453 0.5369911 0.5369911 0.5391008 0.5391008 0.5574713 0.5574713 0.6108044 0.6108044 0.7839571 0.7839571 0.9429497 0.9429497 0.9461321 0.9461321 1.0306439 1.0306439 1.1157672 1.1157672 1.2867695 1.2867695 1.3684812 1.3684812 1.4880900 1.4880900 1.6090621 1.6090621 1.6423380 1.6423380 1.7951977 1.7951977 1.8882719 1.8882719 1.9350787 1.9350787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23536 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875776 -1.9875776 -1.9838152 -1.9838152 -1.9834854 -1.9834854 -1.9814470 -1.9814470 -1.9778440 -1.9778440 -1.9777002 -1.9777002 -1.9772702 -1.9772702 -1.9766490 -1.9766490 -1.9746304 -1.9746304 -1.9731320 -1.9731320 -0.3392632 -0.3392632 -0.1923455 -0.1923455 0.2061431 0.2061431 0.4119375 0.4119375 0.4777545 0.4777545 0.5369384 0.5369384 0.5390901 0.5390901 0.5573427 0.5573427 0.6108170 0.6108170 0.7835604 0.7835604 0.9430590 0.9430590 0.9462448 0.9462448 1.0304768 1.0304768 1.1159119 1.1159119 1.2867796 1.2867796 1.3689874 1.3689874 1.4881313 1.4881313 1.6084593 1.6084593 1.6426422 1.6426422 1.7957269 1.7957269 1.8880757 1.8880757 1.9348641 1.9348641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23649 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875776 -1.9875776 -1.9838152 -1.9838152 -1.9834855 -1.9834855 -1.9814470 -1.9814470 -1.9778438 -1.9778438 -1.9777005 -1.9777005 -1.9772701 -1.9772701 -1.9766489 -1.9766489 -1.9746301 -1.9746301 -1.9731324 -1.9731324 -0.3391723 -0.3391723 -0.1925599 -0.1925599 0.2065284 0.2065284 0.4117841 0.4117841 0.4778630 0.4778630 0.5368851 0.5368851 0.5390794 0.5390794 0.5572150 0.5572150 0.6108296 0.6108296 0.7831641 0.7831641 0.9431661 0.9431661 0.9463580 0.9463580 1.0303092 1.0303092 1.1160610 1.1160610 1.2867891 1.2867891 1.3694871 1.3694871 1.4881773 1.4881773 1.6078601 1.6078601 1.6429472 1.6429472 1.7962574 1.7962574 1.8878781 1.8878781 1.9346417 1.9346417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23761 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875775 -1.9875775 -1.9838152 -1.9838152 -1.9834856 -1.9834856 -1.9814470 -1.9814470 -1.9778435 -1.9778435 -1.9777007 -1.9777007 -1.9772700 -1.9772700 -1.9766488 -1.9766488 -1.9746297 -1.9746297 -1.9731328 -1.9731328 -0.3390812 -0.3390812 -0.1927745 -0.1927745 0.2069144 0.2069144 0.4116302 0.4116302 0.4779710 0.4779710 0.5368315 0.5368315 0.5390687 0.5390687 0.5570882 0.5570882 0.6108422 0.6108422 0.7827683 0.7827683 0.9432710 0.9432710 0.9464717 0.9464717 1.0301411 1.0301411 1.1162144 1.1162144 1.2867981 1.2867981 1.3699802 1.3699802 1.4882281 1.4882281 1.6072645 1.6072645 1.6432531 1.6432531 1.7967894 1.7967894 1.8876793 1.8876793 1.9344119 1.9344119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23874 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875774 -1.9875774 -1.9838153 -1.9838153 -1.9834857 -1.9834857 -1.9814470 -1.9814470 -1.9778432 -1.9778432 -1.9777010 -1.9777010 -1.9772699 -1.9772699 -1.9766486 -1.9766486 -1.9746293 -1.9746293 -1.9731331 -1.9731331 -0.3389898 -0.3389898 -0.1929893 -0.1929893 0.2073013 0.2073013 0.4114759 0.4114759 0.4780784 0.4780784 0.5367775 0.5367775 0.5390580 0.5390580 0.5569623 0.5569623 0.6108548 0.6108548 0.7823730 0.7823730 0.9433736 0.9433736 0.9465859 0.9465859 1.0299725 1.0299725 1.1163722 1.1163722 1.2868066 1.2868066 1.3704665 1.3704665 1.4882836 1.4882836 1.6066727 1.6066727 1.6435598 1.6435598 1.7973227 1.7973227 1.8874792 1.8874792 1.9341744 1.9341744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23986 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875774 -1.9875774 -1.9838153 -1.9838153 -1.9834858 -1.9834858 -1.9814471 -1.9814471 -1.9778430 -1.9778430 -1.9777012 -1.9777012 -1.9772698 -1.9772698 -1.9766485 -1.9766485 -1.9746289 -1.9746289 -1.9731335 -1.9731335 -0.3388981 -0.3388981 -0.1932042 -0.1932042 0.2076889 0.2076889 0.4113211 0.4113211 0.4781851 0.4781851 0.5367231 0.5367231 0.5390473 0.5390473 0.5568373 0.5568373 0.6108675 0.6108675 0.7819783 0.7819783 0.9434740 0.9434740 0.9467006 0.9467006 1.0298035 1.0298035 1.1165343 1.1165343 1.2868146 1.2868146 1.3709459 1.3709459 1.4883440 1.4883440 1.6060846 1.6060846 1.6438673 1.6438673 1.7978574 1.7978574 1.8872778 1.8872778 1.9339296 1.9339296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24099 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875773 -1.9875773 -1.9838153 -1.9838153 -1.9834859 -1.9834859 -1.9814471 -1.9814471 -1.9778427 -1.9778427 -1.9777014 -1.9777014 -1.9772697 -1.9772697 -1.9766484 -1.9766484 -1.9746285 -1.9746285 -1.9731339 -1.9731339 -0.3388062 -0.3388062 -0.1934193 -0.1934193 0.2080773 0.2080773 0.4111658 0.4111658 0.4782911 0.4782911 0.5366683 0.5366683 0.5390366 0.5390366 0.5567132 0.5567132 0.6108801 0.6108801 0.7815840 0.7815840 0.9435722 0.9435722 0.9468157 0.9468157 1.0296339 1.0296339 1.1167007 1.1167007 1.2868221 1.2868221 1.3714182 1.3714182 1.4884093 1.4884093 1.6055003 1.6055003 1.6441757 1.6441757 1.7983933 1.7983933 1.8870751 1.8870751 1.9336774 1.9336774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24212 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875773 -1.9875773 -1.9838153 -1.9838153 -1.9834860 -1.9834860 -1.9814471 -1.9814471 -1.9778424 -1.9778424 -1.9777017 -1.9777017 -1.9772696 -1.9772696 -1.9766482 -1.9766482 -1.9746281 -1.9746281 -1.9731343 -1.9731343 -0.3387141 -0.3387141 -0.1936344 -0.1936344 0.2084665 0.2084665 0.4110100 0.4110100 0.4783965 0.4783965 0.5366131 0.5366131 0.5390259 0.5390259 0.5565901 0.5565901 0.6108927 0.6108927 0.7811903 0.7811903 0.9436682 0.9436682 0.9469314 0.9469314 1.0294638 1.0294638 1.1168714 1.1168714 1.2868291 1.2868291 1.3718834 1.3718834 1.4884796 1.4884796 1.6049200 1.6049200 1.6444849 1.6444849 1.7989306 1.7989306 1.8868712 1.8868712 1.9334178 1.9334178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24324 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875772 -1.9875772 -1.9838154 -1.9838154 -1.9834862 -1.9834862 -1.9814471 -1.9814471 -1.9778422 -1.9778422 -1.9777019 -1.9777019 -1.9772695 -1.9772695 -1.9766481 -1.9766481 -1.9746277 -1.9746277 -1.9731347 -1.9731347 -0.3386217 -0.3386217 -0.1938497 -0.1938497 0.2088565 0.2088565 0.4108538 0.4108538 0.4785013 0.4785013 0.5365575 0.5365575 0.5390153 0.5390153 0.5564679 0.5564679 0.6109053 0.6109053 0.7807970 0.7807970 0.9437621 0.9437621 0.9470476 0.9470476 1.0292933 1.0292933 1.1170463 1.1170463 1.2868357 1.2868357 1.3723414 1.3723414 1.4885550 1.4885550 1.6043435 1.6043435 1.6447948 1.6447948 1.7994691 1.7994691 1.8866660 1.8866660 1.9331511 1.9331511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24437 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875771 -1.9875771 -1.9838154 -1.9838154 -1.9834863 -1.9834863 -1.9814472 -1.9814472 -1.9778419 -1.9778419 -1.9777022 -1.9777022 -1.9772694 -1.9772694 -1.9766480 -1.9766480 -1.9746273 -1.9746273 -1.9731351 -1.9731351 -0.3385291 -0.3385291 -0.1940652 -0.1940652 0.2092472 0.2092472 0.4106971 0.4106971 0.4786053 0.4786053 0.5365016 0.5365016 0.5390046 0.5390046 0.5563467 0.5563467 0.6109180 0.6109180 0.7804044 0.7804044 0.9438538 0.9438538 0.9471642 0.9471642 1.0291222 1.0291222 1.1172254 1.1172254 1.2868418 1.2868418 1.3727920 1.3727920 1.4886354 1.4886354 1.6037710 1.6037710 1.6451056 1.6451056 1.8000089 1.8000089 1.8864595 1.8864595 1.9328771 1.9328771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24550 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397156 -3.2397156 -3.2142310 -3.2142310 -1.9875771 -1.9875771 -1.9838154 -1.9838154 -1.9834864 -1.9834864 -1.9814472 -1.9814472 -1.9778416 -1.9778416 -1.9777024 -1.9777024 -1.9772693 -1.9772693 -1.9766478 -1.9766478 -1.9746269 -1.9746269 -1.9731355 -1.9731355 -0.3384362 -0.3384362 -0.1942807 -0.1942807 0.2096386 0.2096386 0.4105399 0.4105399 0.4787087 0.4787087 0.5364453 0.5364453 0.5389939 0.5389939 0.5562265 0.5562265 0.6109306 0.6109306 0.7800122 0.7800122 0.9439433 0.9439433 0.9472814 0.9472814 1.0289507 1.0289507 1.1174088 1.1174088 1.2868475 1.2868475 1.3732352 1.3732352 1.4887210 1.4887210 1.6032026 1.6032026 1.6454171 1.6454171 1.8005498 1.8005498 1.8862518 1.8862518 1.9325961 1.9325961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24662 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875770 -1.9875770 -1.9838154 -1.9838154 -1.9834865 -1.9834865 -1.9814472 -1.9814472 -1.9778414 -1.9778414 -1.9777026 -1.9777026 -1.9772692 -1.9772692 -1.9766477 -1.9766477 -1.9746265 -1.9746265 -1.9731359 -1.9731359 -0.3383431 -0.3383431 -0.1944963 -0.1944963 0.2100307 0.2100307 0.4103822 0.4103822 0.4788114 0.4788114 0.5363887 0.5363887 0.5389832 0.5389832 0.5561072 0.5561072 0.6109432 0.6109432 0.7796207 0.7796207 0.9440308 0.9440308 0.9473990 0.9473990 1.0287788 1.0287788 1.1175963 1.1175963 1.2868528 1.2868528 1.3736707 1.3736707 1.4888118 1.4888118 1.6026382 1.6026382 1.6457294 1.6457294 1.8010920 1.8010920 1.8860427 1.8860427 1.9323081 1.9323081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24775 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875769 -1.9875769 -1.9838155 -1.9838155 -1.9834866 -1.9834866 -1.9814472 -1.9814472 -1.9778411 -1.9778411 -1.9777029 -1.9777029 -1.9772691 -1.9772691 -1.9766476 -1.9766476 -1.9746261 -1.9746261 -1.9731363 -1.9731363 -0.3382498 -0.3382498 -0.1947120 -0.1947120 0.2104236 0.2104236 0.4102240 0.4102240 0.4789133 0.4789133 0.5363318 0.5363318 0.5389725 0.5389725 0.5559889 0.5559889 0.6109558 0.6109558 0.7792297 0.7792297 0.9441161 0.9441161 0.9475171 0.9475171 1.0286063 1.0286063 1.1177880 1.1177880 1.2868576 1.2868576 1.3740986 1.3740986 1.4889079 1.4889079 1.6020780 1.6020780 1.6460424 1.6460424 1.8016354 1.8016354 1.8858325 1.8858325 1.9320131 1.9320131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24887 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446520 -3.2446520 -3.2397157 -3.2397157 -3.2142310 -3.2142310 -1.9875769 -1.9875769 -1.9838155 -1.9838155 -1.9834867 -1.9834867 -1.9814472 -1.9814472 -1.9778408 -1.9778408 -1.9777031 -1.9777031 -1.9772690 -1.9772690 -1.9766474 -1.9766474 -1.9746257 -1.9746257 -1.9731367 -1.9731367 -0.3381563 -0.3381563 -0.1949278 -0.1949278 0.2108171 0.2108171 0.4100653 0.4100653 0.4790146 0.4790146 0.5362745 0.5362745 0.5389618 0.5389618 0.5558716 0.5558716 0.6109684 0.6109684 0.7788392 0.7788392 0.9441993 0.9441993 0.9476357 0.9476357 1.0284334 1.0284334 1.1179838 1.1179838 1.2868620 1.2868620 1.3745187 1.3745187 1.4890092 1.4890092 1.6015220 1.6015220 1.6463562 1.6463562 1.8021799 1.8021799 1.8856210 1.8856210 1.9317112 1.9317112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875695 -1.9875695 -1.9838044 -1.9838044 -1.9834773 -1.9834773 -1.9814364 -1.9814364 -1.9778312 -1.9778312 -1.9776914 -1.9776914 -1.9772545 -1.9772545 -1.9766349 -1.9766349 -1.9746231 -1.9746231 -1.9731144 -1.9731144 -0.3380625 -0.3380625 -0.1951436 -0.1951436 0.2112116 0.2112116 0.4099066 0.4099066 0.4791152 0.4791152 0.5362182 0.5362182 0.5389542 0.5389542 0.5557573 0.5557573 0.6109817 0.6109817 0.7784508 0.7784508 0.9442833 0.9442833 0.9477559 0.9477559 1.0282603 1.0282603 1.1181837 1.1181837 1.2868661 1.2868661 1.3749309 1.3749309 1.4891161 1.4891161 1.6009705 1.6009705 1.6466712 1.6466712 1.8027267 1.8027267 1.8854088 1.8854088 1.9314041 1.9314041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25113 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875695 -1.9875695 -1.9838044 -1.9838044 -1.9834775 -1.9834775 -1.9814364 -1.9814364 -1.9778309 -1.9778309 -1.9776917 -1.9776917 -1.9772544 -1.9772544 -1.9766348 -1.9766348 -1.9746227 -1.9746227 -1.9731148 -1.9731148 -0.3379685 -0.3379685 -0.1953595 -0.1953595 0.2116064 0.2116064 0.4097470 0.4097470 0.4792150 0.4792150 0.5361603 0.5361603 0.5389436 0.5389436 0.5556420 0.5556420 0.6109943 0.6109943 0.7780615 0.7780615 0.9443624 0.9443624 0.9478754 0.9478754 1.0280865 1.0280865 1.1183877 1.1183877 1.2868697 1.2868697 1.3753351 1.3753351 1.4892282 1.4892282 1.6004231 1.6004231 1.6469865 1.6469865 1.8032734 1.8032734 1.8851948 1.8851948 1.9310887 1.9310887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25225 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875694 -1.9875694 -1.9838045 -1.9838045 -1.9834776 -1.9834776 -1.9814365 -1.9814365 -1.9778306 -1.9778306 -1.9776920 -1.9776920 -1.9772543 -1.9772543 -1.9766347 -1.9766347 -1.9746223 -1.9746223 -1.9731152 -1.9731152 -0.3378744 -0.3378744 -0.1955754 -0.1955754 0.2120020 0.2120020 0.4095868 0.4095868 0.4793140 0.4793140 0.5361021 0.5361021 0.5389329 0.5389329 0.5555278 0.5555278 0.6110069 0.6110069 0.7776728 0.7776728 0.9444394 0.9444394 0.9479955 0.9479955 1.0279122 1.0279122 1.1185958 1.1185958 1.2868729 1.2868729 1.3757312 1.3757312 1.4893457 1.4893457 1.5998800 1.5998800 1.6473025 1.6473025 1.8038213 1.8038213 1.8849796 1.8849796 1.9307666 1.9307666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25338 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142306 -3.2142306 -1.9875693 -1.9875693 -1.9838046 -1.9838046 -1.9834777 -1.9834777 -1.9814365 -1.9814365 -1.9778304 -1.9778304 -1.9776923 -1.9776923 -1.9772543 -1.9772543 -1.9766346 -1.9766346 -1.9746218 -1.9746218 -1.9731157 -1.9731157 -0.3377799 -0.3377799 -0.1957914 -0.1957914 0.2123982 0.2123982 0.4094262 0.4094262 0.4794122 0.4794122 0.5360436 0.5360436 0.5389222 0.5389222 0.5554145 0.5554145 0.6110195 0.6110195 0.7772848 0.7772848 0.9445145 0.9445145 0.9481160 0.9481160 1.0277374 1.0277374 1.1188078 1.1188078 1.2868757 1.2868757 1.3761191 1.3761191 1.4894686 1.4894686 1.5993414 1.5993414 1.6476192 1.6476192 1.8043701 1.8043701 1.8847631 1.8847631 1.9304380 1.9304380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25450 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875692 -1.9875692 -1.9838046 -1.9838046 -1.9834779 -1.9834779 -1.9814365 -1.9814365 -1.9778301 -1.9778301 -1.9776925 -1.9776925 -1.9772542 -1.9772542 -1.9766344 -1.9766344 -1.9746214 -1.9746214 -1.9731161 -1.9731161 -0.3376853 -0.3376853 -0.1960075 -0.1960075 0.2127950 0.2127950 0.4092650 0.4092650 0.4795096 0.4795096 0.5359848 0.5359848 0.5389115 0.5389115 0.5553023 0.5553023 0.6110321 0.6110321 0.7768973 0.7768973 0.9445875 0.9445875 0.9482370 0.9482370 1.0275622 1.0275622 1.1190239 1.1190239 1.2868781 1.2868781 1.3764987 1.3764987 1.4895970 1.4895970 1.5988072 1.5988072 1.6479366 1.6479366 1.8049201 1.8049201 1.8845454 1.8845454 1.9301029 1.9301029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25563 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875692 -1.9875692 -1.9838047 -1.9838047 -1.9834780 -1.9834780 -1.9814366 -1.9814366 -1.9778298 -1.9778298 -1.9776928 -1.9776928 -1.9772541 -1.9772541 -1.9766343 -1.9766343 -1.9746210 -1.9746210 -1.9731165 -1.9731165 -0.3375905 -0.3375905 -0.1962235 -0.1962235 0.2131925 0.2131925 0.4091034 0.4091034 0.4796063 0.4796063 0.5359258 0.5359258 0.5389009 0.5389009 0.5551912 0.5551912 0.6110447 0.6110447 0.7765105 0.7765105 0.9446585 0.9446585 0.9483585 0.9483585 1.0273866 1.0273866 1.1192439 1.1192439 1.2868801 1.2868801 1.3768700 1.3768700 1.4897309 1.4897309 1.5982776 1.5982776 1.6482547 1.6482547 1.8054710 1.8054710 1.8843264 1.8843264 1.9297613 1.9297613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25676 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875691 -1.9875691 -1.9838048 -1.9838048 -1.9834781 -1.9834781 -1.9814366 -1.9814366 -1.9778295 -1.9778295 -1.9776931 -1.9776931 -1.9772541 -1.9772541 -1.9766342 -1.9766342 -1.9746206 -1.9746206 -1.9731170 -1.9731170 -0.3374955 -0.3374955 -0.1964396 -0.1964396 0.2135905 0.2135905 0.4089412 0.4089412 0.4797022 0.4797022 0.5358666 0.5358666 0.5388902 0.5388902 0.5550810 0.5550810 0.6110573 0.6110573 0.7761243 0.7761243 0.9447276 0.9447276 0.9484805 0.9484805 1.0272105 1.0272105 1.1194679 1.1194679 1.2868818 1.2868818 1.3772328 1.3772328 1.4898704 1.4898704 1.5977527 1.5977527 1.6485734 1.6485734 1.8060229 1.8060229 1.8841063 1.8841063 1.9294134 1.9294134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25788 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875690 -1.9875690 -1.9838048 -1.9838048 -1.9834783 -1.9834783 -1.9814366 -1.9814366 -1.9778292 -1.9778292 -1.9776934 -1.9776934 -1.9772540 -1.9772540 -1.9766340 -1.9766340 -1.9746202 -1.9746202 -1.9731174 -1.9731174 -0.3374003 -0.3374003 -0.1966557 -0.1966557 0.2139892 0.2139892 0.4087786 0.4087786 0.4797972 0.4797972 0.5358071 0.5358071 0.5388796 0.5388796 0.5549720 0.5549720 0.6110698 0.6110698 0.7757388 0.7757388 0.9447947 0.9447947 0.9486029 0.9486029 1.0270340 1.0270340 1.1196957 1.1196957 1.2868831 1.2868831 1.3775871 1.3775871 1.4900153 1.4900153 1.5972324 1.5972324 1.6488929 1.6488929 1.8065757 1.8065757 1.8838849 1.8838849 1.9290591 1.9290591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25901 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875689 -1.9875689 -1.9838049 -1.9838049 -1.9834784 -1.9834784 -1.9814367 -1.9814367 -1.9778289 -1.9778289 -1.9776937 -1.9776937 -1.9772540 -1.9772540 -1.9766339 -1.9766339 -1.9746198 -1.9746198 -1.9731178 -1.9731178 -0.3373049 -0.3373049 -0.1968717 -0.1968717 0.2143884 0.2143884 0.4086154 0.4086154 0.4798914 0.4798914 0.5357475 0.5357475 0.5388689 0.5388689 0.5548639 0.5548639 0.6110824 0.6110824 0.7753539 0.7753539 0.9448599 0.9448599 0.9487259 0.9487259 1.0268570 1.0268570 1.1199275 1.1199275 1.2868841 1.2868841 1.3779329 1.3779329 1.4901658 1.4901658 1.5967168 1.5967168 1.6492129 1.6492129 1.8071295 1.8071295 1.8836623 1.8836623 1.9286987 1.9286987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26014 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875688 -1.9875688 -1.9838050 -1.9838050 -1.9834785 -1.9834785 -1.9814367 -1.9814367 -1.9778287 -1.9778287 -1.9776940 -1.9776940 -1.9772539 -1.9772539 -1.9766338 -1.9766338 -1.9746194 -1.9746194 -1.9731183 -1.9731183 -0.3372093 -0.3372093 -0.1970878 -0.1970878 0.2147882 0.2147882 0.4084517 0.4084517 0.4799848 0.4799848 0.5356876 0.5356876 0.5388583 0.5388583 0.5547570 0.5547570 0.6110949 0.6110949 0.7749697 0.7749697 0.9449232 0.9449232 0.9488493 0.9488493 1.0266796 1.0266796 1.1201631 1.1201631 1.2868847 1.2868847 1.3782699 1.3782699 1.4903219 1.4903219 1.5962061 1.5962061 1.6495337 1.6495337 1.8076842 1.8076842 1.8834385 1.8834385 1.9283321 1.9283321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26126 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875687 -1.9875687 -1.9838050 -1.9838050 -1.9834786 -1.9834786 -1.9814367 -1.9814367 -1.9778284 -1.9778284 -1.9776942 -1.9776942 -1.9772538 -1.9772538 -1.9766336 -1.9766336 -1.9746190 -1.9746190 -1.9731187 -1.9731187 -0.3371135 -0.3371135 -0.1973038 -0.1973038 0.2151886 0.2151886 0.4082876 0.4082876 0.4800774 0.4800774 0.5356275 0.5356275 0.5388477 0.5388477 0.5546511 0.5546511 0.6111075 0.6111075 0.7745861 0.7745861 0.9449845 0.9449845 0.9489732 0.9489732 1.0265018 1.0265018 1.1204025 1.1204025 1.2868850 1.2868850 1.3785982 1.3785982 1.4904835 1.4904835 1.5957002 1.5957002 1.6498550 1.6498550 1.8082398 1.8082398 1.8832136 1.8832136 1.9279595 1.9279595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26239 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875687 -1.9875687 -1.9838051 -1.9838051 -1.9834788 -1.9834788 -1.9814367 -1.9814367 -1.9778281 -1.9778281 -1.9776945 -1.9776945 -1.9772537 -1.9772537 -1.9766335 -1.9766335 -1.9746185 -1.9746185 -1.9731191 -1.9731191 -0.3370175 -0.3370175 -0.1975198 -0.1975198 0.2155895 0.2155895 0.4081229 0.4081229 0.4801691 0.4801691 0.5355673 0.5355673 0.5388371 0.5388371 0.5545462 0.5545462 0.6111200 0.6111200 0.7742032 0.7742032 0.9450440 0.9450440 0.9490975 0.9490975 1.0263236 1.0263236 1.1206458 1.1206458 1.2868849 1.2868849 1.3789177 1.3789177 1.4906507 1.4906507 1.5951993 1.5951993 1.6501770 1.6501770 1.8087961 1.8087961 1.8829874 1.8829874 1.9275808 1.9275808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26351 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875686 -1.9875686 -1.9838052 -1.9838052 -1.9834789 -1.9834789 -1.9814368 -1.9814368 -1.9778278 -1.9778278 -1.9776948 -1.9776948 -1.9772537 -1.9772537 -1.9766334 -1.9766334 -1.9746181 -1.9746181 -1.9731196 -1.9731196 -0.3369214 -0.3369214 -0.1977358 -0.1977358 0.2159909 0.2159909 0.4079577 0.4079577 0.4802599 0.4802599 0.5355069 0.5355069 0.5388265 0.5388265 0.5544424 0.5544424 0.6111325 0.6111325 0.7738210 0.7738210 0.9451017 0.9451017 0.9492224 0.9492224 1.0261449 1.0261449 1.1208927 1.1208927 1.2868846 1.2868846 1.3792283 1.3792283 1.4908234 1.4908234 1.5947034 1.5947034 1.6504996 1.6504996 1.8093534 1.8093534 1.8827601 1.8827601 1.9271963 1.9271963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26464 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875685 -1.9875685 -1.9838052 -1.9838052 -1.9834790 -1.9834790 -1.9814368 -1.9814368 -1.9778275 -1.9778275 -1.9776951 -1.9776951 -1.9772536 -1.9772536 -1.9766332 -1.9766332 -1.9746177 -1.9746177 -1.9731200 -1.9731200 -0.3368251 -0.3368251 -0.1979517 -0.1979517 0.2163928 0.2163928 0.4077920 0.4077920 0.4803499 0.4803499 0.5354464 0.5354464 0.5388159 0.5388159 0.5543397 0.5543397 0.6111451 0.6111451 0.7734396 0.7734396 0.9451575 0.9451575 0.9493477 0.9493477 1.0259658 1.0259658 1.1211434 1.1211434 1.2868839 1.2868839 1.3795300 1.3795300 1.4910016 1.4910016 1.5942126 1.5942126 1.6508228 1.6508228 1.8099113 1.8099113 1.8825316 1.8825316 1.9268059 1.9268059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26577 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875684 -1.9875684 -1.9838053 -1.9838053 -1.9834792 -1.9834792 -1.9814368 -1.9814368 -1.9778272 -1.9778272 -1.9776953 -1.9776953 -1.9772535 -1.9772535 -1.9766331 -1.9766331 -1.9746173 -1.9746173 -1.9731204 -1.9731204 -0.3367286 -0.3367286 -0.1981676 -0.1981676 0.2167953 0.2167953 0.4076258 0.4076258 0.4804390 0.4804390 0.5353857 0.5353857 0.5388053 0.5388053 0.5542380 0.5542380 0.6111576 0.6111576 0.7730588 0.7730588 0.9452115 0.9452115 0.9494735 0.9494735 1.0257863 1.0257863 1.1213979 1.1213979 1.2868828 1.2868828 1.3798227 1.3798227 1.4911853 1.4911853 1.5937269 1.5937269 1.6511466 1.6511466 1.8104701 1.8104701 1.8823019 1.8823019 1.9264097 1.9264097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26689 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875683 -1.9875683 -1.9838053 -1.9838053 -1.9834793 -1.9834793 -1.9814368 -1.9814368 -1.9778269 -1.9778269 -1.9776956 -1.9776956 -1.9772535 -1.9772535 -1.9766330 -1.9766330 -1.9746169 -1.9746169 -1.9731209 -1.9731209 -0.3366319 -0.3366319 -0.1983834 -0.1983834 0.2171982 0.2171982 0.4074590 0.4074590 0.4805271 0.4805271 0.5353250 0.5353250 0.5387948 0.5387948 0.5541374 0.5541374 0.6111700 0.6111700 0.7726787 0.7726787 0.9452637 0.9452637 0.9495997 0.9495997 1.0256064 1.0256064 1.1216559 1.1216559 1.2868815 1.2868815 1.3801064 1.3801064 1.4913746 1.4913746 1.5932465 1.5932465 1.6514710 1.6514710 1.8110295 1.8110295 1.8820711 1.8820711 1.9260079 1.9260079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26802 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875682 -1.9875682 -1.9838054 -1.9838054 -1.9834794 -1.9834794 -1.9814369 -1.9814369 -1.9778266 -1.9778266 -1.9776959 -1.9776959 -1.9772534 -1.9772534 -1.9766328 -1.9766328 -1.9746165 -1.9746165 -1.9731213 -1.9731213 -0.3365351 -0.3365351 -0.1985991 -0.1985991 0.2176017 0.2176017 0.4072918 0.4072918 0.4806144 0.4806144 0.5352641 0.5352641 0.5387842 0.5387842 0.5540379 0.5540379 0.6111825 0.6111825 0.7722994 0.7722994 0.9453141 0.9453141 0.9497264 0.9497264 1.0254261 1.0254261 1.1219176 1.1219176 1.2868798 1.2868798 1.3803811 1.3803811 1.4915692 1.4915692 1.5927713 1.5927713 1.6517960 1.6517960 1.8115897 1.8115897 1.8818391 1.8818391 1.9256004 1.9256004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26914 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875682 -1.9875682 -1.9838055 -1.9838055 -1.9834795 -1.9834795 -1.9814369 -1.9814369 -1.9778263 -1.9778263 -1.9776962 -1.9776962 -1.9772533 -1.9772533 -1.9766327 -1.9766327 -1.9746160 -1.9746160 -1.9731217 -1.9731217 -0.3364382 -0.3364382 -0.1988147 -0.1988147 0.2180055 0.2180055 0.4071240 0.4071240 0.4807008 0.4807008 0.5352032 0.5352032 0.5387737 0.5387737 0.5539394 0.5539394 0.6111950 0.6111950 0.7719208 0.7719208 0.9453627 0.9453627 0.9498536 0.9498536 1.0252453 1.0252453 1.1221830 1.1221830 1.2868779 1.2868779 1.3806466 1.3806466 1.4917693 1.4917693 1.5923015 1.5923015 1.6521215 1.6521215 1.8121505 1.8121505 1.8816060 1.8816060 1.9251874 1.9251874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27027 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875681 -1.9875681 -1.9838055 -1.9838055 -1.9834797 -1.9834797 -1.9814369 -1.9814369 -1.9778261 -1.9778261 -1.9776965 -1.9776965 -1.9772533 -1.9772533 -1.9766326 -1.9766326 -1.9746156 -1.9746156 -1.9731221 -1.9731221 -0.3363410 -0.3363410 -0.1990302 -0.1990302 0.2184099 0.2184099 0.4069558 0.4069558 0.4807862 0.4807862 0.5351423 0.5351423 0.5387631 0.5387631 0.5538420 0.5538420 0.6112074 0.6112074 0.7715429 0.7715429 0.9454096 0.9454096 0.9499813 0.9499813 1.0250642 1.0250642 1.1224518 1.1224518 1.2868756 1.2868756 1.3809030 1.3809030 1.4919748 1.4919748 1.5918372 1.5918372 1.6524475 1.6524475 1.8127120 1.8127120 1.8813717 1.8813717 1.9247690 1.9247690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27140 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875680 -1.9875680 -1.9838056 -1.9838056 -1.9834798 -1.9834798 -1.9814369 -1.9814369 -1.9778258 -1.9778258 -1.9776967 -1.9776967 -1.9772532 -1.9772532 -1.9766324 -1.9766324 -1.9746152 -1.9746152 -1.9731226 -1.9731226 -0.3362437 -0.3362437 -0.1992457 -0.1992457 0.2188147 0.2188147 0.4067870 0.4067870 0.4808707 0.4808707 0.5350813 0.5350813 0.5387526 0.5387526 0.5537457 0.5537457 0.6112199 0.6112199 0.7711658 0.7711658 0.9454548 0.9454548 0.9501095 0.9501095 1.0248827 1.0248827 1.1227243 1.1227243 1.2868731 1.2868731 1.3811502 1.3811502 1.4921856 1.4921856 1.5913784 1.5913784 1.6527741 1.6527741 1.8132740 1.8132740 1.8811363 1.8811363 1.9243452 1.9243452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27252 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875679 -1.9875679 -1.9838056 -1.9838056 -1.9834799 -1.9834799 -1.9814369 -1.9814369 -1.9778255 -1.9778255 -1.9776970 -1.9776970 -1.9772531 -1.9772531 -1.9766323 -1.9766323 -1.9746148 -1.9746148 -1.9731230 -1.9731230 -0.3361463 -0.3361463 -0.1994610 -0.1994610 0.2192199 0.2192199 0.4066176 0.4066176 0.4809542 0.4809542 0.5350202 0.5350202 0.5387421 0.5387421 0.5536504 0.5536504 0.6112323 0.6112323 0.7707894 0.7707894 0.9454983 0.9454983 0.9502381 0.9502381 1.0247008 1.0247008 1.1230002 1.1230002 1.2868702 1.2868702 1.3813882 1.3813882 1.4924017 1.4924017 1.5909252 1.5909252 1.6531012 1.6531012 1.8138366 1.8138366 1.8808998 1.8808998 1.9239161 1.9239161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27365 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875678 -1.9875678 -1.9838057 -1.9838057 -1.9834800 -1.9834800 -1.9814370 -1.9814370 -1.9778252 -1.9778252 -1.9776973 -1.9776973 -1.9772530 -1.9772530 -1.9766322 -1.9766322 -1.9746144 -1.9746144 -1.9731234 -1.9731234 -0.3360487 -0.3360487 -0.1996762 -0.1996762 0.2196255 0.2196255 0.4064478 0.4064478 0.4810368 0.4810368 0.5349592 0.5349592 0.5387316 0.5387316 0.5535562 0.5535562 0.6112447 0.6112447 0.7704139 0.7704139 0.9455401 0.9455401 0.9503672 0.9503672 1.0245185 1.0245185 1.1232796 1.1232796 1.2868671 1.2868671 1.3816170 1.3816170 1.4926230 1.4926230 1.5904776 1.5904776 1.6534289 1.6534289 1.8143997 1.8143997 1.8806622 1.8806622 1.9234818 1.9234818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27477 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875677 -1.9875677 -1.9838058 -1.9838058 -1.9834802 -1.9834802 -1.9814370 -1.9814370 -1.9778249 -1.9778249 -1.9776976 -1.9776976 -1.9772530 -1.9772530 -1.9766320 -1.9766320 -1.9746139 -1.9746139 -1.9731238 -1.9731238 -0.3359510 -0.3359510 -0.1998912 -0.1998912 0.2200315 0.2200315 0.4062774 0.4062774 0.4811184 0.4811184 0.5348982 0.5348982 0.5387211 0.5387211 0.5534631 0.5534631 0.6112571 0.6112571 0.7700391 0.7700391 0.9455803 0.9455803 0.9504967 0.9504967 1.0243358 1.0243358 1.1235624 1.1235624 1.2868637 1.2868637 1.3818365 1.3818365 1.4928495 1.4928495 1.5900359 1.5900359 1.6537570 1.6537570 1.8149633 1.8149633 1.8804235 1.8804235 1.9230423 1.9230423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27590 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875676 -1.9875676 -1.9838058 -1.9838058 -1.9834803 -1.9834803 -1.9814370 -1.9814370 -1.9778246 -1.9778246 -1.9776978 -1.9776978 -1.9772529 -1.9772529 -1.9766319 -1.9766319 -1.9746135 -1.9746135 -1.9731242 -1.9731242 -0.3358532 -0.3358532 -0.2001061 -0.2001061 0.2204379 0.2204379 0.4061066 0.4061066 0.4811991 0.4811991 0.5348373 0.5348373 0.5387107 0.5387107 0.5533710 0.5533710 0.6112694 0.6112694 0.7696651 0.7696651 0.9456188 0.9456188 0.9506267 0.9506267 1.0241527 1.0241527 1.1238486 1.1238486 1.2868600 1.2868600 1.3820468 1.3820468 1.4930810 1.4930810 1.5895999 1.5895999 1.6540856 1.6540856 1.8155273 1.8155273 1.8801837 1.8801837 1.9225978 1.9225978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27703 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875675 -1.9875675 -1.9838059 -1.9838059 -1.9834804 -1.9834804 -1.9814370 -1.9814370 -1.9778243 -1.9778243 -1.9776981 -1.9776981 -1.9772528 -1.9772528 -1.9766317 -1.9766317 -1.9746131 -1.9746131 -1.9731247 -1.9731247 -0.3357552 -0.3357552 -0.2003209 -0.2003209 0.2208447 0.2208447 0.4059352 0.4059352 0.4812787 0.4812787 0.5347763 0.5347763 0.5387002 0.5387002 0.5532800 0.5532800 0.6112818 0.6112818 0.7692919 0.7692919 0.9456557 0.9456557 0.9507572 0.9507572 1.0239692 1.0239692 1.1241382 1.1241382 1.2868561 1.2868561 1.3822479 1.3822479 1.4933176 1.4933176 1.5891699 1.5891699 1.6544147 1.6544147 1.8160918 1.8160918 1.8799428 1.8799428 1.9221483 1.9221483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27815 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875674 -1.9875674 -1.9838059 -1.9838059 -1.9834805 -1.9834805 -1.9814370 -1.9814370 -1.9778240 -1.9778240 -1.9776984 -1.9776984 -1.9772527 -1.9772527 -1.9766316 -1.9766316 -1.9746127 -1.9746127 -1.9731251 -1.9731251 -0.3356571 -0.3356571 -0.2005355 -0.2005355 0.2212518 0.2212518 0.4057632 0.4057632 0.4813574 0.4813574 0.5347155 0.5347155 0.5386898 0.5386898 0.5531900 0.5531900 0.6112941 0.6112941 0.7689196 0.7689196 0.9456911 0.9456911 0.9508881 0.9508881 1.0237854 1.0237854 1.1244312 1.1244312 1.2868518 1.2868518 1.3824396 1.3824396 1.4935591 1.4935591 1.5887459 1.5887459 1.6547442 1.6547442 1.8166566 1.8166566 1.8797009 1.8797009 1.9216940 1.9216940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27928 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875674 -1.9875674 -1.9838060 -1.9838060 -1.9834807 -1.9834807 -1.9814371 -1.9814371 -1.9778237 -1.9778237 -1.9776987 -1.9776987 -1.9772527 -1.9772527 -1.9766315 -1.9766315 -1.9746123 -1.9746123 -1.9731255 -1.9731255 -0.3355589 -0.3355589 -0.2007500 -0.2007500 0.2216593 0.2216593 0.4055908 0.4055908 0.4814350 0.4814350 0.5346548 0.5346548 0.5386794 0.5386794 0.5531011 0.5531011 0.6113064 0.6113064 0.7685480 0.7685480 0.9457248 0.9457248 0.9510195 0.9510195 1.0236012 1.0236012 1.1247274 1.1247274 1.2868473 1.2868473 1.3826221 1.3826221 1.4938054 1.4938054 1.5883280 1.5883280 1.6550742 1.6550742 1.8172218 1.8172218 1.8794579 1.8794579 1.9212349 1.9212349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28041 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446519 -3.2446519 -3.2397152 -3.2397152 -3.2142305 -3.2142305 -1.9875673 -1.9875673 -1.9838060 -1.9838060 -1.9834808 -1.9834808 -1.9814371 -1.9814371 -1.9778234 -1.9778234 -1.9776989 -1.9776989 -1.9772526 -1.9772526 -1.9766313 -1.9766313 -1.9746118 -1.9746118 -1.9731259 -1.9731259 -0.3354605 -0.3354605 -0.2009642 -0.2009642 0.2220671 0.2220671 0.4054178 0.4054178 0.4815117 0.4815117 0.5345942 0.5345942 0.5386690 0.5386690 0.5530133 0.5530133 0.6113187 0.6113187 0.7681773 0.7681773 0.9457570 0.9457570 0.9511514 0.9511514 1.0234166 1.0234166 1.1250269 1.1250269 1.2868426 1.2868426 1.3827954 1.3827954 1.4940565 1.4940565 1.5879163 1.5879163 1.6554047 1.6554047 1.8177872 1.8177872 1.8792138 1.8792138 1.9207710 1.9207710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28153 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875688 -1.9875688 -1.9838089 -1.9838089 -1.9834814 -1.9834814 -1.9814587 -1.9814587 -1.9778355 -1.9778355 -1.9777151 -1.9777151 -1.9772559 -1.9772559 -1.9766369 -1.9766369 -1.9746137 -1.9746137 -1.9731420 -1.9731420 -0.3353622 -0.3353622 -0.2011784 -0.2011784 0.2224751 0.2224751 0.4052429 0.4052429 0.4815868 0.4815868 0.5345328 0.5345328 0.5386567 0.5386567 0.5529257 0.5529257 0.6113269 0.6113269 0.7678062 0.7678062 0.9457873 0.9457873 0.9512833 0.9512833 1.0232313 1.0232313 1.1253291 1.1253291 1.2868374 1.2868374 1.3829587 1.3829587 1.4943122 1.4943122 1.5875106 1.5875106 1.6557345 1.6557345 1.8183526 1.8183526 1.8789685 1.8789685 1.9203022 1.9203022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28266 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875687 -1.9875687 -1.9838089 -1.9838089 -1.9834815 -1.9834815 -1.9814588 -1.9814588 -1.9778352 -1.9778352 -1.9777155 -1.9777155 -1.9772559 -1.9772559 -1.9766368 -1.9766368 -1.9746133 -1.9746133 -1.9731424 -1.9731424 -0.3352636 -0.3352636 -0.2013923 -0.2013923 0.2228835 0.2228835 0.4050688 0.4050688 0.4816614 0.4816614 0.5344724 0.5344724 0.5386464 0.5386464 0.5528399 0.5528399 0.6113391 0.6113391 0.7674372 0.7674372 0.9458165 0.9458165 0.9514160 0.9514160 1.0230460 1.0230460 1.1256350 1.1256350 1.2868321 1.2868321 1.3831135 1.3831135 1.4945725 1.4945725 1.5871116 1.5871116 1.6560658 1.6560658 1.8189185 1.8189185 1.8787224 1.8787224 1.9198291 1.9198291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28378 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875686 -1.9875686 -1.9838090 -1.9838090 -1.9834816 -1.9834816 -1.9814589 -1.9814589 -1.9778349 -1.9778349 -1.9777158 -1.9777158 -1.9772558 -1.9772558 -1.9766367 -1.9766367 -1.9746129 -1.9746129 -1.9731428 -1.9731428 -0.3351650 -0.3351650 -0.2016060 -0.2016060 0.2232922 0.2232922 0.4048943 0.4048943 0.4817350 0.4817350 0.5344123 0.5344123 0.5386360 0.5386360 0.5527551 0.5527551 0.6113513 0.6113513 0.7670690 0.7670690 0.9458441 0.9458441 0.9515493 0.9515493 1.0228603 1.0228603 1.1259441 1.1259441 1.2868266 1.2868266 1.3832590 1.3832590 1.4948372 1.4948372 1.5867189 1.5867189 1.6563974 1.6563974 1.8194845 1.8194845 1.8784752 1.8784752 1.9193517 1.9193517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28491 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875685 -1.9875685 -1.9838090 -1.9838090 -1.9834818 -1.9834818 -1.9814589 -1.9814589 -1.9778346 -1.9778346 -1.9777161 -1.9777161 -1.9772557 -1.9772557 -1.9766366 -1.9766366 -1.9746124 -1.9746124 -1.9731433 -1.9731433 -0.3350662 -0.3350662 -0.2018194 -0.2018194 0.2237012 0.2237012 0.4047192 0.4047192 0.4818075 0.4818075 0.5343523 0.5343523 0.5386257 0.5386257 0.5526714 0.5526714 0.6113635 0.6113635 0.7667018 0.7667018 0.9458703 0.9458703 0.9516830 0.9516830 1.0226743 1.0226743 1.1262563 1.1262563 1.2868208 1.2868208 1.3833954 1.3833954 1.4951062 1.4951062 1.5863329 1.5863329 1.6567295 1.6567295 1.8200507 1.8200507 1.8782271 1.8782271 1.9188699 1.9188699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28604 0.00000 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397153 -3.2397153 -3.2142309 -3.2142309 -1.9875684 -1.9875684 -1.9838091 -1.9838091 -1.9834819 -1.9834819 -1.9814590 -1.9814590 -1.9778343 -1.9778343 -1.9777165 -1.9777165 -1.9772556 -1.9772556 -1.9766365 -1.9766365 -1.9746120 -1.9746120 -1.9731437 -1.9731437 -0.3349673 -0.3349673 -0.2020327 -0.2020327 0.2241105 0.2241105 0.4045437 0.4045437 0.4818789 0.4818789 0.5342925 0.5342925 0.5386154 0.5386154 0.5525887 0.5525887 0.6113757 0.6113757 0.7663354 0.7663354 0.9458951 0.9458951 0.9518172 0.9518172 1.0224879 1.0224879 1.1265716 1.1265716 1.2868148 1.2868148 1.3835227 1.3835227 1.4953793 1.4953793 1.5859535 1.5859535 1.6570620 1.6570620 1.8206169 1.8206169 1.8779779 1.8779779 1.9183838 1.9183838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28716 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875682 -1.9875682 -1.9838091 -1.9838091 -1.9834803 -1.9834803 -1.9814591 -1.9814591 -1.9778340 -1.9778340 -1.9777168 -1.9777168 -1.9772407 -1.9772407 -1.9766311 -1.9766311 -1.9746054 -1.9746054 -1.9731372 -1.9731372 -0.3348684 -0.3348684 -0.2022456 -0.2022456 0.2245202 0.2245202 0.4043692 0.4043692 0.4819516 0.4819516 0.5342354 0.5342354 0.5386051 0.5386051 0.5525138 0.5525138 0.6113878 0.6113878 0.7659732 0.7659732 0.9459194 0.9459194 0.9519518 0.9519518 1.0223012 1.0223012 1.1268925 1.1268925 1.2868086 1.2868086 1.3836421 1.3836421 1.4956568 1.4956568 1.5855814 1.5855814 1.6573948 1.6573948 1.8211836 1.8211836 1.8777278 1.8777278 1.9178962 1.9178962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28829 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875681 -1.9875681 -1.9838092 -1.9838092 -1.9834804 -1.9834804 -1.9814592 -1.9814592 -1.9778337 -1.9778337 -1.9777171 -1.9777171 -1.9772407 -1.9772407 -1.9766310 -1.9766310 -1.9746050 -1.9746050 -1.9731376 -1.9731376 -0.3347693 -0.3347693 -0.2024584 -0.2024584 0.2249299 0.2249299 0.4041926 0.4041926 0.4820209 0.4820209 0.5341762 0.5341762 0.5385949 0.5385949 0.5524331 0.5524331 0.6113999 0.6113999 0.7656086 0.7656086 0.9459413 0.9459413 0.9520869 0.9520869 1.0221141 1.0221141 1.1272139 1.1272139 1.2868020 1.2868020 1.3837511 1.3837511 1.4959380 1.4959380 1.5852156 1.5852156 1.6577279 1.6577279 1.8217498 1.8217498 1.8774767 1.8774767 1.9174019 1.9174019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28941 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142297 -3.2142297 -1.9875680 -1.9875680 -1.9838092 -1.9838092 -1.9834805 -1.9834805 -1.9814592 -1.9814592 -1.9778334 -1.9778334 -1.9777174 -1.9777174 -1.9772407 -1.9772407 -1.9766309 -1.9766309 -1.9746046 -1.9746046 -1.9731381 -1.9731381 -0.3346702 -0.3346702 -0.2026709 -0.2026709 0.2253398 0.2253398 0.4040154 0.4040154 0.4820891 0.4820891 0.5341172 0.5341172 0.5385846 0.5385846 0.5523534 0.5523534 0.6114120 0.6114120 0.7652449 0.7652449 0.9459619 0.9459619 0.9522224 0.9522224 1.0219266 1.0219266 1.1275382 1.1275382 1.2867953 1.2867953 1.3838511 1.3838511 1.4962229 1.4962229 1.5848567 1.5848567 1.6580614 1.6580614 1.8223159 1.8223159 1.8772246 1.8772246 1.9169036 1.9169036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29054 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875680 -1.9875680 -1.9838093 -1.9838093 -1.9834806 -1.9834806 -1.9814593 -1.9814593 -1.9778331 -1.9778331 -1.9777178 -1.9777178 -1.9772406 -1.9772406 -1.9766308 -1.9766308 -1.9746041 -1.9746041 -1.9731386 -1.9731386 -0.3345710 -0.3345710 -0.2028832 -0.2028832 0.2257500 0.2257500 0.4038377 0.4038377 0.4821563 0.4821563 0.5340585 0.5340585 0.5385744 0.5385744 0.5522747 0.5522747 0.6114241 0.6114241 0.7648821 0.7648821 0.9459811 0.9459811 0.9523584 0.9523584 1.0217389 1.0217389 1.1278654 1.1278654 1.2867883 1.2867883 1.3839420 1.3839420 1.4965114 1.4965114 1.5845049 1.5845049 1.6583953 1.6583953 1.8228818 1.8228818 1.8769716 1.8769716 1.9164014 1.9164014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29167 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875679 -1.9875679 -1.9838093 -1.9838093 -1.9834807 -1.9834807 -1.9814594 -1.9814594 -1.9778328 -1.9778328 -1.9777181 -1.9777181 -1.9772406 -1.9772406 -1.9766306 -1.9766306 -1.9746037 -1.9746037 -1.9731390 -1.9731390 -0.3344717 -0.3344717 -0.2030952 -0.2030952 0.2261603 0.2261603 0.4036595 0.4036595 0.4822223 0.4822223 0.5340002 0.5340002 0.5385642 0.5385642 0.5521970 0.5521970 0.6114362 0.6114362 0.7645203 0.7645203 0.9459989 0.9459989 0.9524949 0.9524949 1.0215508 1.0215508 1.1281956 1.1281956 1.2867811 1.2867811 1.3840240 1.3840240 1.4968034 1.4968034 1.5841603 1.5841603 1.6587294 1.6587294 1.8234475 1.8234475 1.8767176 1.8767176 1.9158955 1.9158955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29279 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875678 -1.9875678 -1.9838094 -1.9838094 -1.9834808 -1.9834808 -1.9814595 -1.9814595 -1.9778325 -1.9778325 -1.9777184 -1.9777184 -1.9772405 -1.9772405 -1.9766305 -1.9766305 -1.9746033 -1.9746033 -1.9731395 -1.9731395 -0.3343724 -0.3343724 -0.2033069 -0.2033069 0.2265708 0.2265708 0.4034808 0.4034808 0.4822872 0.4822872 0.5339422 0.5339422 0.5385541 0.5385541 0.5521203 0.5521203 0.6114482 0.6114482 0.7641594 0.7641594 0.9460154 0.9460154 0.9526318 0.9526318 1.0213624 1.0213624 1.1285286 1.1285286 1.2867736 1.2867736 1.3840971 1.3840971 1.4970986 1.4970986 1.5838229 1.5838229 1.6590638 1.6590638 1.8240129 1.8240129 1.8764628 1.8764628 1.9153859 1.9153859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29392 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875677 -1.9875677 -1.9838094 -1.9838094 -1.9834810 -1.9834810 -1.9814595 -1.9814595 -1.9778321 -1.9778321 -1.9777188 -1.9777188 -1.9772405 -1.9772405 -1.9766304 -1.9766304 -1.9746029 -1.9746029 -1.9731399 -1.9731399 -0.3342730 -0.3342730 -0.2035183 -0.2035183 0.2269815 0.2269815 0.4033016 0.4033016 0.4823510 0.4823510 0.5338845 0.5338845 0.5385439 0.5385439 0.5520445 0.5520445 0.6114602 0.6114602 0.7637995 0.7637995 0.9460307 0.9460307 0.9527691 0.9527691 1.0211736 1.0211736 1.1288644 1.1288644 1.2867659 1.2867659 1.3841613 1.3841613 1.4973971 1.4973971 1.5834929 1.5834929 1.6593985 1.6593985 1.8245780 1.8245780 1.8762070 1.8762070 1.9148727 1.9148727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29505 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875676 -1.9875676 -1.9838095 -1.9838095 -1.9834811 -1.9834811 -1.9814596 -1.9814596 -1.9778318 -1.9778318 -1.9777191 -1.9777191 -1.9772404 -1.9772404 -1.9766303 -1.9766303 -1.9746024 -1.9746024 -1.9731403 -1.9731403 -0.3341735 -0.3341735 -0.2037295 -0.2037295 0.2273923 0.2273923 0.4031218 0.4031218 0.4824137 0.4824137 0.5338273 0.5338273 0.5385338 0.5385338 0.5519698 0.5519698 0.6114721 0.6114721 0.7634406 0.7634406 0.9460446 0.9460446 0.9529069 0.9529069 1.0209845 1.0209845 1.1292030 1.1292030 1.2867580 1.2867580 1.3842168 1.3842168 1.4976985 1.4976985 1.5831704 1.5831704 1.6597335 1.6597335 1.8251426 1.8251426 1.8759503 1.8759503 1.9143561 1.9143561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29617 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875675 -1.9875675 -1.9838095 -1.9838095 -1.9834812 -1.9834812 -1.9814597 -1.9814597 -1.9778315 -1.9778315 -1.9777194 -1.9777194 -1.9772404 -1.9772404 -1.9766302 -1.9766302 -1.9746020 -1.9746020 -1.9731408 -1.9731408 -0.3340740 -0.3340740 -0.2039403 -0.2039403 0.2278032 0.2278032 0.4029415 0.4029415 0.4824753 0.4824753 0.5337704 0.5337704 0.5385237 0.5385237 0.5518959 0.5518959 0.6114841 0.6114841 0.7630826 0.7630826 0.9460573 0.9460573 0.9530452 0.9530452 1.0207951 1.0207951 1.1295444 1.1295444 1.2867498 1.2867498 1.3842635 1.3842635 1.4980027 1.4980027 1.5828555 1.5828555 1.6600688 1.6600688 1.8257069 1.8257069 1.8756927 1.8756927 1.9138361 1.9138361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29730 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875674 -1.9875674 -1.9838096 -1.9838096 -1.9834813 -1.9834813 -1.9814597 -1.9814597 -1.9778312 -1.9778312 -1.9777197 -1.9777197 -1.9772403 -1.9772403 -1.9766301 -1.9766301 -1.9746016 -1.9746016 -1.9731412 -1.9731412 -0.3339745 -0.3339745 -0.2041508 -0.2041508 0.2282143 0.2282143 0.4027607 0.4027607 0.4825358 0.4825358 0.5337139 0.5337139 0.5385136 0.5385136 0.5518231 0.5518231 0.6114960 0.6114960 0.7627257 0.7627257 0.9460688 0.9460688 0.9531839 0.9531839 1.0206054 1.0206054 1.1298885 1.1298885 1.2867415 1.2867415 1.3843015 1.3843015 1.4983095 1.4983095 1.5825483 1.5825483 1.6604042 1.6604042 1.8262705 1.8262705 1.8754342 1.8754342 1.9133129 1.9133129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29842 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875673 -1.9875673 -1.9838096 -1.9838096 -1.9834814 -1.9834814 -1.9814598 -1.9814598 -1.9778309 -1.9778309 -1.9777201 -1.9777201 -1.9772403 -1.9772403 -1.9766299 -1.9766299 -1.9746011 -1.9746011 -1.9731417 -1.9731417 -0.3338749 -0.3338749 -0.2043610 -0.2043610 0.2286254 0.2286254 0.4025794 0.4025794 0.4825951 0.4825951 0.5336579 0.5336579 0.5385036 0.5385036 0.5517512 0.5517512 0.6115078 0.6115078 0.7623697 0.7623697 0.9460791 0.9460791 0.9533230 0.9533230 1.0204153 1.0204153 1.1302352 1.1302352 1.2867329 1.2867329 1.3843310 1.3843310 1.4986187 1.4986187 1.5822490 1.5822490 1.6607399 1.6607399 1.8268336 1.8268336 1.8751749 1.8751749 1.9127866 1.9127866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29955 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875672 -1.9875672 -1.9838096 -1.9838096 -1.9834815 -1.9834815 -1.9814599 -1.9814599 -1.9778306 -1.9778306 -1.9777204 -1.9777204 -1.9772402 -1.9772402 -1.9766298 -1.9766298 -1.9746007 -1.9746007 -1.9731421 -1.9731421 -0.3337752 -0.3337752 -0.2045709 -0.2045709 0.2290366 0.2290366 0.4023975 0.4023975 0.4826533 0.4826533 0.5336023 0.5336023 0.5384936 0.5384936 0.5516803 0.5516803 0.6115197 0.6115197 0.7620147 0.7620147 0.9460881 0.9460881 0.9534626 0.9534626 1.0202249 1.0202249 1.1305846 1.1305846 1.2867241 1.2867241 1.3843519 1.3843519 1.4989302 1.4989302 1.5819576 1.5819576 1.6610759 1.6610759 1.8273960 1.8273960 1.8749148 1.8749148 1.9122573 1.9122573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30068 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875671 -1.9875671 -1.9838097 -1.9838097 -1.9834817 -1.9834817 -1.9814599 -1.9814599 -1.9778303 -1.9778303 -1.9777207 -1.9777207 -1.9772402 -1.9772402 -1.9766297 -1.9766297 -1.9746003 -1.9746003 -1.9731426 -1.9731426 -0.3336756 -0.3336756 -0.2047804 -0.2047804 0.2294479 0.2294479 0.4022152 0.4022152 0.4827103 0.4827103 0.5335473 0.5335473 0.5384836 0.5384836 0.5516102 0.5516102 0.6115315 0.6115315 0.7616608 0.7616608 0.9460960 0.9460960 0.9536027 0.9536027 1.0200343 1.0200343 1.1309366 1.1309366 1.2867151 1.2867151 1.3843644 1.3843644 1.4992437 1.4992437 1.5816742 1.5816742 1.6614120 1.6614120 1.8279576 1.8279576 1.8746538 1.8746538 1.9117251 1.9117251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30180 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875670 -1.9875670 -1.9838097 -1.9838097 -1.9834818 -1.9834818 -1.9814600 -1.9814600 -1.9778299 -1.9778299 -1.9777210 -1.9777210 -1.9772401 -1.9772401 -1.9766296 -1.9766296 -1.9745999 -1.9745999 -1.9731430 -1.9731430 -0.3335758 -0.3335758 -0.2049895 -0.2049895 0.2298593 0.2298593 0.4020323 0.4020323 0.4827662 0.4827662 0.5334927 0.5334927 0.5384736 0.5384736 0.5515411 0.5515411 0.6115433 0.6115433 0.7613079 0.7613079 0.9461028 0.9461028 0.9537432 0.9537432 1.0198433 1.0198433 1.1312911 1.1312911 1.2867058 1.2867058 1.3843685 1.3843685 1.4995591 1.4995591 1.5813990 1.5813990 1.6617483 1.6617483 1.8285183 1.8285183 1.8743920 1.8743920 1.9111901 1.9111901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30293 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875669 -1.9875669 -1.9838098 -1.9838098 -1.9834819 -1.9834819 -1.9814601 -1.9814601 -1.9778296 -1.9778296 -1.9777213 -1.9777213 -1.9772401 -1.9772401 -1.9766295 -1.9766295 -1.9745994 -1.9745994 -1.9731434 -1.9731434 -0.3334761 -0.3334761 -0.2051983 -0.2051983 0.2302706 0.2302706 0.4018490 0.4018490 0.4828210 0.4828210 0.5334386 0.5334386 0.5384637 0.5384637 0.5514730 0.5514730 0.6115550 0.6115550 0.7609560 0.7609560 0.9461084 0.9461084 0.9538841 0.9538841 1.0196520 1.0196520 1.1316482 1.1316482 1.2866963 1.2866963 1.3843644 1.3843644 1.4998761 1.4998761 1.5811322 1.5811322 1.6620848 1.6620848 1.8290781 1.8290781 1.8741294 1.8741294 1.9106526 1.9106526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30405 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875668 -1.9875668 -1.9838098 -1.9838098 -1.9834820 -1.9834820 -1.9814601 -1.9814601 -1.9778293 -1.9778293 -1.9777217 -1.9777217 -1.9772400 -1.9772400 -1.9766294 -1.9766294 -1.9745990 -1.9745990 -1.9731439 -1.9731439 -0.3333764 -0.3333764 -0.2054068 -0.2054068 0.2306820 0.2306820 0.4016651 0.4016651 0.4828745 0.4828745 0.5333850 0.5333850 0.5384538 0.5384538 0.5514057 0.5514057 0.6115668 0.6115668 0.7606052 0.7606052 0.9461129 0.9461129 0.9540255 0.9540255 1.0194604 1.0194604 1.1320077 1.1320077 1.2866867 1.2866867 1.3843520 1.3843520 1.5001946 1.5001946 1.5808737 1.5808737 1.6624214 1.6624214 1.8296369 1.8296369 1.8738660 1.8738660 1.9101125 1.9101125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30518 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875667 -1.9875667 -1.9838099 -1.9838099 -1.9834821 -1.9834821 -1.9814602 -1.9814602 -1.9778290 -1.9778290 -1.9777220 -1.9777220 -1.9772400 -1.9772400 -1.9766292 -1.9766292 -1.9745986 -1.9745986 -1.9731443 -1.9731443 -0.3332766 -0.3332766 -0.2056148 -0.2056148 0.2310934 0.2310934 0.4014807 0.4014807 0.4829270 0.4829270 0.5333320 0.5333320 0.5384439 0.5384439 0.5513393 0.5513393 0.6115785 0.6115785 0.7602555 0.7602555 0.9461163 0.9461163 0.9541673 0.9541673 1.0192686 1.0192686 1.1323697 1.1323697 1.2866768 1.2866768 1.3843315 1.3843315 1.5005143 1.5005143 1.5806238 1.5806238 1.6627582 1.6627582 1.8301945 1.8301945 1.8736018 1.8736018 1.9095701 1.9095701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30631 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875666 -1.9875666 -1.9838099 -1.9838099 -1.9834822 -1.9834822 -1.9814603 -1.9814603 -1.9778287 -1.9778287 -1.9777223 -1.9777223 -1.9772399 -1.9772399 -1.9766291 -1.9766291 -1.9745982 -1.9745982 -1.9731447 -1.9731447 -0.3331768 -0.3331768 -0.2058225 -0.2058225 0.2315048 0.2315048 0.4012958 0.4012958 0.4829782 0.4829782 0.5332796 0.5332796 0.5384340 0.5384340 0.5512738 0.5512738 0.6115901 0.6115901 0.7599068 0.7599068 0.9461186 0.9461186 0.9543096 0.9543096 1.0190764 1.0190764 1.1327340 1.1327340 1.2866667 1.2866667 1.3843030 1.3843030 1.5008350 1.5008350 1.5803826 1.5803826 1.6630951 1.6630951 1.8307509 1.8307509 1.8733369 1.8733369 1.9090255 1.9090255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30743 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875665 -1.9875665 -1.9838099 -1.9838099 -1.9834823 -1.9834823 -1.9814603 -1.9814603 -1.9778284 -1.9778284 -1.9777226 -1.9777226 -1.9772398 -1.9772398 -1.9766290 -1.9766290 -1.9745977 -1.9745977 -1.9731452 -1.9731452 -0.3330771 -0.3330771 -0.2060297 -0.2060297 0.2319162 0.2319162 0.4011105 0.4011105 0.4830283 0.4830283 0.5332277 0.5332277 0.5384242 0.5384242 0.5512092 0.5512092 0.6116017 0.6116017 0.7595592 0.7595592 0.9461199 0.9461199 0.9544522 0.9544522 1.0188839 1.0188839 1.1331008 1.1331008 1.2866564 1.2866564 1.3842665 1.3842665 1.5011565 1.5011565 1.5801502 1.5801502 1.6634321 1.6634321 1.8313060 1.8313060 1.8730712 1.8730712 1.9084788 1.9084788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30856 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875664 -1.9875664 -1.9838100 -1.9838100 -1.9834824 -1.9834824 -1.9814604 -1.9814604 -1.9778280 -1.9778280 -1.9777230 -1.9777230 -1.9772398 -1.9772398 -1.9766289 -1.9766289 -1.9745973 -1.9745973 -1.9731456 -1.9731456 -0.3329773 -0.3329773 -0.2062366 -0.2062366 0.2323275 0.2323275 0.4009246 0.4009246 0.4830772 0.4830772 0.5331764 0.5331764 0.5384144 0.5384144 0.5511455 0.5511455 0.6116133 0.6116133 0.7592128 0.7592128 0.9461202 0.9461202 0.9545954 0.9545954 1.0186912 1.0186912 1.1334698 1.1334698 1.2866459 1.2866459 1.3842222 1.3842222 1.5014786 1.5014786 1.5799267 1.5799267 1.6637692 1.6637692 1.8318597 1.8318597 1.8728048 1.8728048 1.9079302 1.9079302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30968 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875663 -1.9875663 -1.9838100 -1.9838100 -1.9834825 -1.9834825 -1.9814605 -1.9814605 -1.9778277 -1.9778277 -1.9777233 -1.9777233 -1.9772397 -1.9772397 -1.9766288 -1.9766288 -1.9745969 -1.9745969 -1.9731460 -1.9731460 -0.3328776 -0.3328776 -0.2064430 -0.2064430 0.2327388 0.2327388 0.4007382 0.4007382 0.4831250 0.4831250 0.5331258 0.5331258 0.5384046 0.5384046 0.5510827 0.5510827 0.6116249 0.6116249 0.7588674 0.7588674 0.9461195 0.9461195 0.9547390 0.9547390 1.0184982 1.0184982 1.1338412 1.1338412 1.2866352 1.2866352 1.3841701 1.3841701 1.5018010 1.5018010 1.5797123 1.5797123 1.6641063 1.6641063 1.8324117 1.8324117 1.8725377 1.8725377 1.9073799 1.9073799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31081 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875662 -1.9875662 -1.9838101 -1.9838101 -1.9834827 -1.9834827 -1.9814605 -1.9814605 -1.9778274 -1.9778274 -1.9777236 -1.9777236 -1.9772397 -1.9772397 -1.9766286 -1.9766286 -1.9745964 -1.9745964 -1.9731464 -1.9731464 -0.3327778 -0.3327778 -0.2066490 -0.2066490 0.2331500 0.2331500 0.4005514 0.4005514 0.4831715 0.4831715 0.5330758 0.5330758 0.5383949 0.5383949 0.5510206 0.5510206 0.6116364 0.6116364 0.7585232 0.7585232 0.9461177 0.9461177 0.9548830 0.9548830 1.0183049 1.0183049 1.1342148 1.1342148 1.2866243 1.2866243 1.3841104 1.3841104 1.5021236 1.5021236 1.5795070 1.5795070 1.6644436 1.6644436 1.8329621 1.8329621 1.8722700 1.8722700 1.9068280 1.9068280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31194 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875661 -1.9875661 -1.9838101 -1.9838101 -1.9834828 -1.9834828 -1.9814606 -1.9814606 -1.9778271 -1.9778271 -1.9777239 -1.9777239 -1.9772396 -1.9772396 -1.9766285 -1.9766285 -1.9745960 -1.9745960 -1.9731469 -1.9731469 -0.3326781 -0.3326781 -0.2068546 -0.2068546 0.2335611 0.2335611 0.4003640 0.4003640 0.4832169 0.4832169 0.5330265 0.5330265 0.5383852 0.5383852 0.5509595 0.5509595 0.6116479 0.6116479 0.7581801 0.7581801 0.9461150 0.9461150 0.9550274 0.9550274 1.0181113 1.0181113 1.1345905 1.1345905 1.2866131 1.2866131 1.3840431 1.3840431 1.5024461 1.5024461 1.5793110 1.5793110 1.6647809 1.6647809 1.8335107 1.8335107 1.8720015 1.8720015 1.9062746 1.9062746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 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) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31306 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875660 -1.9875660 -1.9838101 -1.9838101 -1.9834829 -1.9834829 -1.9814606 -1.9814606 -1.9778268 -1.9778268 -1.9777242 -1.9777242 -1.9772396 -1.9772396 -1.9766284 -1.9766284 -1.9745956 -1.9745956 -1.9731473 -1.9731473 -0.3325784 -0.3325784 -0.2070597 -0.2070597 0.2339721 0.2339721 0.4001762 0.4001762 0.4832611 0.4832611 0.5329778 0.5329778 0.5383755 0.5383755 0.5508991 0.5508991 0.6116593 0.6116593 0.7578381 0.7578381 0.9461114 0.9461114 0.9551723 0.9551723 1.0179174 1.0179174 1.1349685 1.1349685 1.2866018 1.2866018 1.3839683 1.3839683 1.5027682 1.5027682 1.5791245 1.5791245 1.6651182 1.6651182 1.8340574 1.8340574 1.8717324 1.8717324 1.9057200 1.9057200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31419 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875659 -1.9875659 -1.9838102 -1.9838102 -1.9834830 -1.9834830 -1.9814607 -1.9814607 -1.9778265 -1.9778265 -1.9777245 -1.9777245 -1.9772395 -1.9772395 -1.9766283 -1.9766283 -1.9745952 -1.9745952 -1.9731477 -1.9731477 -0.3324787 -0.3324787 -0.2072643 -0.2072643 0.2343830 0.2343830 0.3999879 0.3999879 0.4833042 0.4833042 0.5329298 0.5329298 0.5383659 0.5383659 0.5508396 0.5508396 0.6116707 0.6116707 0.7574973 0.7574973 0.9461068 0.9461068 0.9553176 0.9553176 1.0177233 1.0177233 1.1353486 1.1353486 1.2865903 1.2865903 1.3838862 1.3838862 1.5030898 1.5030898 1.5789475 1.5789475 1.6654555 1.6654555 1.8346019 1.8346019 1.8714626 1.8714626 1.9051644 1.9051644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31532 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875658 -1.9875658 -1.9838102 -1.9838102 -1.9834831 -1.9834831 -1.9814608 -1.9814608 -1.9778261 -1.9778261 -1.9777248 -1.9777248 -1.9772394 -1.9772394 -1.9766282 -1.9766282 -1.9745947 -1.9745947 -1.9731481 -1.9731481 -0.3323791 -0.3323791 -0.2074685 -0.2074685 0.2347937 0.2347937 0.3997991 0.3997991 0.4833460 0.4833460 0.5328825 0.5328825 0.5383563 0.5383563 0.5507809 0.5507809 0.6116821 0.6116821 0.7571577 0.7571577 0.9461013 0.9461013 0.9554634 0.9554634 1.0175289 1.0175289 1.1357307 1.1357307 1.2865786 1.2865786 1.3837968 1.3837968 1.5034107 1.5034107 1.5787802 1.5787802 1.6657929 1.6657929 1.8351442 1.8351442 1.8711922 1.8711922 1.9046078 1.9046078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31644 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875657 -1.9875657 -1.9838103 -1.9838103 -1.9834832 -1.9834832 -1.9814608 -1.9814608 -1.9778258 -1.9778258 -1.9777252 -1.9777252 -1.9772394 -1.9772394 -1.9766280 -1.9766280 -1.9745943 -1.9745943 -1.9731485 -1.9731485 -0.3322795 -0.3322795 -0.2076723 -0.2076723 0.2352042 0.2352042 0.3996098 0.3996098 0.4833867 0.4833867 0.5328359 0.5328359 0.5383467 0.5383467 0.5507231 0.5507231 0.6116935 0.6116935 0.7568192 0.7568192 0.9460950 0.9460950 0.9556096 0.9556096 1.0173343 1.0173343 1.1361149 1.1361149 1.2865666 1.2865666 1.3837002 1.3837002 1.5037305 1.5037305 1.5786228 1.5786228 1.6661302 1.6661302 1.8356842 1.8356842 1.8709212 1.8709212 1.9040506 1.9040506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31757 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875656 -1.9875656 -1.9838103 -1.9838103 -1.9834833 -1.9834833 -1.9814609 -1.9814609 -1.9778255 -1.9778255 -1.9777255 -1.9777255 -1.9772393 -1.9772393 -1.9766279 -1.9766279 -1.9745939 -1.9745939 -1.9731489 -1.9731489 -0.3321800 -0.3321800 -0.2078755 -0.2078755 0.2356146 0.2356146 0.3994201 0.3994201 0.4834262 0.4834262 0.5327901 0.5327901 0.5383372 0.5383372 0.5506660 0.5506660 0.6117048 0.6117048 0.7564819 0.7564819 0.9460877 0.9460877 0.9557562 0.9557562 1.0171394 1.0171394 1.1365011 1.1365011 1.2865545 1.2865545 1.3835966 1.3835966 1.5040491 1.5040491 1.5784752 1.5784752 1.6664675 1.6664675 1.8362215 1.8362215 1.8706496 1.8706496 1.9034930 1.9034930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31869 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446521 -3.2446521 -3.2397148 -3.2397148 -3.2142298 -3.2142298 -1.9875655 -1.9875655 -1.9838103 -1.9838103 -1.9834834 -1.9834834 -1.9814609 -1.9814609 -1.9778252 -1.9778252 -1.9777258 -1.9777258 -1.9772392 -1.9772392 -1.9766278 -1.9766278 -1.9745934 -1.9745934 -1.9731493 -1.9731493 -0.3320805 -0.3320805 -0.2080782 -0.2080782 0.2360248 0.2360248 0.3992299 0.3992299 0.4834645 0.4834645 0.5327450 0.5327450 0.5383277 0.5383277 0.5506097 0.5506097 0.6117160 0.6117160 0.7561459 0.7561459 0.9460796 0.9460796 0.9559032 0.9559032 1.0169442 1.0169442 1.1368892 1.1368892 1.2865422 1.2865422 1.3834861 1.3834861 1.5043662 1.5043662 1.5783377 1.5783377 1.6668047 1.6668047 1.8367562 1.8367562 1.8703775 1.8703775 1.9029351 1.9029351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 114.986624002457 Maximum CPU time: 108.240000000000