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 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32324 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250181 -5.7250181 -3.2477128 -3.2477128 -3.2393845 -3.2393845 -3.2139566 -3.2139566 -1.9856094 -1.9856094 -1.9846372 -1.9846372 -1.9822659 -1.9822659 -1.9807922 -1.9807922 -1.9787648 -1.9787648 -1.9784677 -1.9784677 -1.9770502 -1.9770502 -1.9758464 -1.9758464 -1.9745335 -1.9745335 -1.9730725 -1.9730725 -0.2203787 -0.2203787 -0.1058950 -0.1058950 0.2965019 0.2965019 0.3301419 0.3301419 0.4374944 0.4374944 0.4538594 0.4538594 0.5267386 0.5267386 0.5504092 0.5504092 0.6053343 0.6053343 0.6629644 0.6629644 0.7683490 0.7683490 0.8333752 0.8333752 0.9574636 0.9574636 1.1253658 1.1253658 1.2083657 1.2083657 1.3241700 1.3241700 1.3793790 1.3793790 1.5140051 1.5140051 1.5804367 1.5804367 1.8280704 1.8280704 1.8736891 1.8736891 1.9512337 1.9512337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32379 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250176 -5.7250176 -3.2477194 -3.2477194 -3.2393837 -3.2393837 -3.2139560 -3.2139560 -1.9856057 -1.9856057 -1.9846390 -1.9846390 -1.9822676 -1.9822676 -1.9807866 -1.9807866 -1.9787668 -1.9787668 -1.9784692 -1.9784692 -1.9770499 -1.9770499 -1.9758444 -1.9758444 -1.9745334 -1.9745334 -1.9730721 -1.9730721 -0.2200811 -0.2200811 -0.1055180 -0.1055180 0.2960466 0.2960466 0.3299534 0.3299534 0.4373328 0.4373328 0.4537022 0.4537022 0.5267352 0.5267352 0.5504963 0.5504963 0.6053494 0.6053494 0.6629191 0.6629191 0.7684110 0.7684110 0.8337025 0.8337025 0.9573189 0.9573189 1.1251508 1.1251508 1.2077104 1.2077104 1.3238013 1.3238013 1.3786803 1.3786803 1.5143577 1.5143577 1.5801398 1.5801398 1.8273578 1.8273578 1.8739830 1.8739830 1.9515217 1.9515217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32434 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250171 -5.7250171 -3.2477259 -3.2477259 -3.2393830 -3.2393830 -3.2139554 -3.2139554 -1.9856020 -1.9856020 -1.9846407 -1.9846407 -1.9822693 -1.9822693 -1.9807810 -1.9807810 -1.9787687 -1.9787687 -1.9784707 -1.9784707 -1.9770495 -1.9770495 -1.9758424 -1.9758424 -1.9745333 -1.9745333 -1.9730717 -1.9730717 -0.2197835 -0.2197835 -0.1051408 -0.1051408 0.2955908 0.2955908 0.3297612 0.3297612 0.4371742 0.4371742 0.4535451 0.4535451 0.5267328 0.5267328 0.5505833 0.5505833 0.6053649 0.6053649 0.6628751 0.6628751 0.7684737 0.7684737 0.8340303 0.8340303 0.9571724 0.9571724 1.1249378 1.1249378 1.2070565 1.2070565 1.3234323 1.3234323 1.3779813 1.3779813 1.5147119 1.5147119 1.5798460 1.5798460 1.8266453 1.8266453 1.8742753 1.8742753 1.9518000 1.9518000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32489 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250166 -5.7250166 -3.2477324 -3.2477324 -3.2393823 -3.2393823 -3.2139549 -3.2139549 -1.9855984 -1.9855984 -1.9846424 -1.9846424 -1.9822710 -1.9822710 -1.9807754 -1.9807754 -1.9787707 -1.9787707 -1.9784722 -1.9784722 -1.9770491 -1.9770491 -1.9758403 -1.9758403 -1.9745332 -1.9745332 -1.9730713 -1.9730713 -0.2194859 -0.2194859 -0.1047633 -0.1047633 0.2951344 0.2951344 0.3295654 0.3295654 0.4370185 0.4370185 0.4533882 0.4533882 0.5267314 0.5267314 0.5506700 0.5506700 0.6053810 0.6053810 0.6628322 0.6628322 0.7685371 0.7685371 0.8343586 0.8343586 0.9570241 0.9570241 1.1247270 1.1247270 1.2064038 1.2064038 1.3230629 1.3230629 1.3772822 1.3772822 1.5150676 1.5150676 1.5795550 1.5795550 1.8259327 1.8259327 1.8745659 1.8745659 1.9520686 1.9520686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32544 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250161 -5.7250161 -3.2477390 -3.2477390 -3.2393816 -3.2393816 -3.2139543 -3.2139543 -1.9855947 -1.9855947 -1.9846442 -1.9846442 -1.9822727 -1.9822727 -1.9807699 -1.9807699 -1.9787726 -1.9787726 -1.9784737 -1.9784737 -1.9770488 -1.9770488 -1.9758383 -1.9758383 -1.9745330 -1.9745330 -1.9730709 -1.9730709 -0.2191881 -0.2191881 -0.1043855 -0.1043855 0.2946775 0.2946775 0.3293659 0.3293659 0.4368657 0.4368657 0.4532313 0.4532313 0.5267310 0.5267310 0.5507566 0.5507566 0.6053976 0.6053976 0.6627904 0.6627904 0.7686011 0.7686011 0.8346874 0.8346874 0.9568740 0.9568740 1.1245182 1.1245182 1.2057524 1.2057524 1.3226933 1.3226933 1.3765829 1.3765829 1.5154249 1.5154249 1.5792671 1.5792671 1.8252201 1.8252201 1.8748548 1.8748548 1.9523277 1.9523277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32599 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250155 -5.7250155 -3.2477455 -3.2477455 -3.2393809 -3.2393809 -3.2139537 -3.2139537 -1.9855911 -1.9855911 -1.9846459 -1.9846459 -1.9822744 -1.9822744 -1.9807643 -1.9807643 -1.9787745 -1.9787745 -1.9784752 -1.9784752 -1.9770484 -1.9770484 -1.9758362 -1.9758362 -1.9745329 -1.9745329 -1.9730705 -1.9730705 -0.2188904 -0.2188904 -0.1040075 -0.1040075 0.2942200 0.2942200 0.3291628 0.3291628 0.4367159 0.4367159 0.4530746 0.4530746 0.5267315 0.5267315 0.5508431 0.5508431 0.6054146 0.6054146 0.6627498 0.6627498 0.7686658 0.7686658 0.8350167 0.8350167 0.9567220 0.9567220 1.1243116 1.1243116 1.2051024 1.2051024 1.3223233 1.3223233 1.3758835 1.3758835 1.5157837 1.5157837 1.5789821 1.5789821 1.8245076 1.8245076 1.8751419 1.8751419 1.9525775 1.9525775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32654 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250150 -5.7250150 -3.2477520 -3.2477520 -3.2393802 -3.2393802 -3.2139531 -3.2139531 -1.9855874 -1.9855874 -1.9846476 -1.9846476 -1.9822761 -1.9822761 -1.9807588 -1.9807588 -1.9787764 -1.9787764 -1.9784767 -1.9784767 -1.9770481 -1.9770481 -1.9758342 -1.9758342 -1.9745328 -1.9745328 -1.9730701 -1.9730701 -0.2185925 -0.2185925 -0.1036292 -0.1036292 0.2937620 0.2937620 0.3289561 0.3289561 0.4365690 0.4365690 0.4529181 0.4529181 0.5267330 0.5267330 0.5509293 0.5509293 0.6054322 0.6054322 0.6627104 0.6627104 0.7687311 0.7687311 0.8353465 0.8353465 0.9565682 0.9565682 1.1241072 1.1241072 1.2044538 1.2044538 1.3219530 1.3219530 1.3751840 1.3751840 1.5161440 1.5161440 1.5787001 1.5787001 1.8237950 1.8237950 1.8754272 1.8754272 1.9528180 1.9528180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32709 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250145 -5.7250145 -3.2477584 -3.2477584 -3.2393795 -3.2393795 -3.2139525 -3.2139525 -1.9855838 -1.9855838 -1.9846493 -1.9846493 -1.9822778 -1.9822778 -1.9807533 -1.9807533 -1.9787783 -1.9787783 -1.9784782 -1.9784782 -1.9770477 -1.9770477 -1.9758322 -1.9758322 -1.9745327 -1.9745327 -1.9730697 -1.9730697 -0.2182947 -0.2182947 -0.1032507 -0.1032507 0.2933036 0.2933036 0.3287458 0.3287458 0.4364250 0.4364250 0.4527617 0.4527617 0.5267355 0.5267355 0.5510154 0.5510154 0.6054502 0.6054502 0.6626721 0.6626721 0.7687971 0.7687971 0.8356767 0.8356767 0.9564126 0.9564126 1.1239049 1.1239049 1.2038064 1.2038064 1.3215823 1.3215823 1.3744845 1.3744845 1.5165058 1.5165058 1.5784211 1.5784211 1.8230825 1.8230825 1.8757106 1.8757106 1.9530495 1.9530495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32764 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250140 -5.7250140 -3.2477649 -3.2477649 -3.2393788 -3.2393788 -3.2139519 -3.2139519 -1.9855802 -1.9855802 -1.9846511 -1.9846511 -1.9822795 -1.9822795 -1.9807478 -1.9807478 -1.9787803 -1.9787803 -1.9784797 -1.9784797 -1.9770473 -1.9770473 -1.9758302 -1.9758302 -1.9745326 -1.9745326 -1.9730693 -1.9730693 -0.2179968 -0.2179968 -0.1028719 -0.1028719 0.2928446 0.2928446 0.3285318 0.3285318 0.4362840 0.4362840 0.4526054 0.4526054 0.5267388 0.5267388 0.5511013 0.5511013 0.6054688 0.6054688 0.6626349 0.6626349 0.7688637 0.7688637 0.8360074 0.8360074 0.9562551 0.9562551 1.1237047 1.1237047 1.2031605 1.2031605 1.3212113 1.3212113 1.3737849 1.3737849 1.5168689 1.5168689 1.5781450 1.5781450 1.8223700 1.8223700 1.8759920 1.8759920 1.9532721 1.9532721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32819 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250135 -5.7250135 -3.2477714 -3.2477714 -3.2393781 -3.2393781 -3.2139513 -3.2139513 -1.9855766 -1.9855766 -1.9846528 -1.9846528 -1.9822812 -1.9822812 -1.9807423 -1.9807423 -1.9787822 -1.9787822 -1.9784812 -1.9784812 -1.9770470 -1.9770470 -1.9758281 -1.9758281 -1.9745325 -1.9745325 -1.9730689 -1.9730689 -0.2176989 -0.2176989 -0.1024928 -0.1024928 0.2923852 0.2923852 0.3283143 0.3283143 0.4361460 0.4361460 0.4524494 0.4524494 0.5267431 0.5267431 0.5511869 0.5511869 0.6054878 0.6054878 0.6625989 0.6625989 0.7689310 0.7689310 0.8363385 0.8363385 0.9560957 0.9560957 1.1235068 1.1235068 1.2025158 1.2025158 1.3208399 1.3208399 1.3730853 1.3730853 1.5172335 1.5172335 1.5778720 1.5778720 1.8216576 1.8216576 1.8762714 1.8762714 1.9534860 1.9534860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32874 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250130 -5.7250130 -3.2477778 -3.2477778 -3.2393774 -3.2393774 -3.2139508 -3.2139508 -1.9855730 -1.9855730 -1.9846545 -1.9846545 -1.9822829 -1.9822829 -1.9807368 -1.9807368 -1.9787841 -1.9787841 -1.9784827 -1.9784827 -1.9770466 -1.9770466 -1.9758261 -1.9758261 -1.9745323 -1.9745323 -1.9730685 -1.9730685 -0.2174009 -0.2174009 -0.1021135 -0.1021135 0.2919253 0.2919253 0.3280931 0.3280931 0.4360110 0.4360110 0.4522935 0.4522935 0.5267482 0.5267482 0.5512724 0.5512724 0.6055073 0.6055073 0.6625639 0.6625639 0.7689989 0.7689989 0.8366701 0.8366701 0.9559345 0.9559345 1.1233111 1.1233111 1.2018726 1.2018726 1.3204682 1.3204682 1.3723857 1.3723857 1.5175994 1.5175994 1.5776019 1.5776019 1.8209453 1.8209453 1.8765488 1.8765488 1.9536913 1.9536913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32930 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250125 -5.7250125 -3.2477843 -3.2477843 -3.2393767 -3.2393767 -3.2139502 -3.2139502 -1.9855694 -1.9855694 -1.9846562 -1.9846562 -1.9822846 -1.9822846 -1.9807313 -1.9807313 -1.9787859 -1.9787859 -1.9784842 -1.9784842 -1.9770463 -1.9770463 -1.9758241 -1.9758241 -1.9745322 -1.9745322 -1.9730681 -1.9730681 -0.2171029 -0.2171029 -0.1017340 -0.1017340 0.2914649 0.2914649 0.3278684 0.3278684 0.4358789 0.4358789 0.4521378 0.4521378 0.5267542 0.5267542 0.5513577 0.5513577 0.6055274 0.6055274 0.6625301 0.6625301 0.7690675 0.7690675 0.8370021 0.8370021 0.9557714 0.9557714 1.1231176 1.1231176 1.2012307 1.2012307 1.3200961 1.3200961 1.3716862 1.3716862 1.5179667 1.5179667 1.5773348 1.5773348 1.8202330 1.8202330 1.8768239 1.8768239 1.9538882 1.9538882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32985 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250120 -5.7250120 -3.2477907 -3.2477907 -3.2393760 -3.2393760 -3.2139496 -3.2139496 -1.9855658 -1.9855658 -1.9846579 -1.9846579 -1.9822862 -1.9822862 -1.9807258 -1.9807258 -1.9787878 -1.9787878 -1.9784856 -1.9784856 -1.9770459 -1.9770459 -1.9758221 -1.9758221 -1.9745321 -1.9745321 -1.9730677 -1.9730677 -0.2168049 -0.2168049 -0.1013542 -0.1013542 0.2910041 0.2910041 0.3276401 0.3276401 0.4357498 0.4357498 0.4519823 0.4519823 0.5267611 0.5267611 0.5514428 0.5514428 0.6055479 0.6055479 0.6624973 0.6624973 0.7691367 0.7691367 0.8373345 0.8373345 0.9556065 0.9556065 1.1229263 1.1229263 1.2005902 1.2005902 1.3197235 1.3197235 1.3709867 1.3709867 1.5183353 1.5183353 1.5770707 1.5770707 1.8195209 1.8195209 1.8770969 1.8770969 1.9540770 1.9540770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33040 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250115 -5.7250115 -3.2477971 -3.2477971 -3.2393753 -3.2393753 -3.2139490 -3.2139490 -1.9855622 -1.9855622 -1.9846595 -1.9846595 -1.9822879 -1.9822879 -1.9807204 -1.9807204 -1.9787897 -1.9787897 -1.9784871 -1.9784871 -1.9770456 -1.9770456 -1.9758200 -1.9758200 -1.9745320 -1.9745320 -1.9730673 -1.9730673 -0.2165069 -0.2165069 -0.1009741 -0.1009741 0.2905429 0.2905429 0.3274082 0.3274082 0.4356236 0.4356236 0.4518270 0.4518270 0.5267688 0.5267688 0.5515277 0.5515277 0.6055689 0.6055689 0.6624656 0.6624656 0.7692065 0.7692065 0.8376674 0.8376674 0.9554398 0.9554398 1.1227372 1.1227372 1.1999511 1.1999511 1.3193506 1.3193506 1.3702874 1.3702874 1.5187052 1.5187052 1.5768096 1.5768096 1.8188088 1.8188088 1.8773677 1.8773677 1.9542577 1.9542577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33095 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250110 -5.7250110 -3.2478035 -3.2478035 -3.2393746 -3.2393746 -3.2139484 -3.2139484 -1.9855587 -1.9855587 -1.9846612 -1.9846612 -1.9822896 -1.9822896 -1.9807149 -1.9807149 -1.9787916 -1.9787916 -1.9784886 -1.9784886 -1.9770452 -1.9770452 -1.9758180 -1.9758180 -1.9745319 -1.9745319 -1.9730669 -1.9730669 -0.2162089 -0.2162089 -0.1005939 -0.1005939 0.2900813 0.2900813 0.3271728 0.3271728 0.4355004 0.4355004 0.4516719 0.4516719 0.5267774 0.5267774 0.5516124 0.5516124 0.6055904 0.6055904 0.6624350 0.6624350 0.7692770 0.7692770 0.8380006 0.8380006 0.9552711 0.9552711 1.1225504 1.1225504 1.1993134 1.1993134 1.3189773 1.3189773 1.3695881 1.3695881 1.5190764 1.5190764 1.5765515 1.5765515 1.8180968 1.8180968 1.8776361 1.8776361 1.9544306 1.9544306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33150 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250105 -5.7250105 -3.2478099 -3.2478099 -3.2393739 -3.2393739 -3.2139479 -3.2139479 -1.9855551 -1.9855551 -1.9846629 -1.9846629 -1.9822913 -1.9822913 -1.9807095 -1.9807095 -1.9787935 -1.9787935 -1.9784901 -1.9784901 -1.9770448 -1.9770448 -1.9758160 -1.9758160 -1.9745318 -1.9745318 -1.9730665 -1.9730665 -0.2159109 -0.2159109 -0.1002134 -0.1002134 0.2896193 0.2896193 0.3269339 0.3269339 0.4353802 0.4353802 0.4515170 0.4515170 0.5267867 0.5267867 0.5516969 0.5516969 0.6056124 0.6056124 0.6624055 0.6624055 0.7693481 0.7693481 0.8383342 0.8383342 0.9551006 0.9551006 1.1223659 1.1223659 1.1986771 1.1986771 1.3186036 1.3186036 1.3688890 1.3688890 1.5194488 1.5194488 1.5762964 1.5762964 1.8173850 1.8173850 1.8779020 1.8779020 1.9545958 1.9545958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33205 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250100 -5.7250100 -3.2478162 -3.2478162 -3.2393732 -3.2393732 -3.2139473 -3.2139473 -1.9855516 -1.9855516 -1.9846646 -1.9846646 -1.9822929 -1.9822929 -1.9807041 -1.9807041 -1.9787953 -1.9787953 -1.9784915 -1.9784915 -1.9770445 -1.9770445 -1.9758140 -1.9758140 -1.9745316 -1.9745316 -1.9730661 -1.9730661 -0.2156128 -0.2156128 -0.0998327 -0.0998327 0.2891569 0.2891569 0.3266914 0.3266914 0.4352629 0.4352629 0.4513624 0.4513624 0.5267969 0.5267969 0.5517812 0.5517812 0.6056350 0.6056350 0.6623770 0.6623770 0.7694199 0.7694199 0.8386682 0.8386682 0.9549283 0.9549283 1.1221837 1.1221837 1.1980422 1.1980422 1.3182295 1.3182295 1.3681901 1.3681901 1.5198225 1.5198225 1.5760444 1.5760444 1.8166733 1.8166733 1.8781656 1.8781656 1.9547536 1.9547536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33260 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250095 -5.7250095 -3.2478226 -3.2478226 -3.2393725 -3.2393725 -3.2139467 -3.2139467 -1.9855480 -1.9855480 -1.9846662 -1.9846662 -1.9822946 -1.9822946 -1.9806987 -1.9806987 -1.9787972 -1.9787972 -1.9784930 -1.9784930 -1.9770441 -1.9770441 -1.9758120 -1.9758120 -1.9745315 -1.9745315 -1.9730657 -1.9730657 -0.2153148 -0.2153148 -0.0994518 -0.0994518 0.2886941 0.2886941 0.3264454 0.3264454 0.4351486 0.4351486 0.4512080 0.4512080 0.5268078 0.5268078 0.5518653 0.5518653 0.6056579 0.6056579 0.6623496 0.6623496 0.7694923 0.7694923 0.8390026 0.8390026 0.9547541 0.9547541 1.1220038 1.1220038 1.1974088 1.1974088 1.3178549 1.3178549 1.3674913 1.3674913 1.5201974 1.5201974 1.5757953 1.5757953 1.8159617 1.8159617 1.8784266 1.8784266 1.9549042 1.9549042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33315 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250090 -5.7250090 -3.2478289 -3.2478289 -3.2393718 -3.2393718 -3.2139461 -3.2139461 -1.9855445 -1.9855445 -1.9846679 -1.9846679 -1.9822962 -1.9822962 -1.9806933 -1.9806933 -1.9787991 -1.9787991 -1.9784944 -1.9784944 -1.9770438 -1.9770438 -1.9758100 -1.9758100 -1.9745314 -1.9745314 -1.9730653 -1.9730653 -0.2150167 -0.2150167 -0.0990706 -0.0990706 0.2882310 0.2882310 0.3261960 0.3261960 0.4350372 0.4350372 0.4510539 0.4510539 0.5268196 0.5268196 0.5519492 0.5519492 0.6056814 0.6056814 0.6623232 0.6623232 0.7695653 0.7695653 0.8393373 0.8393373 0.9545780 0.9545780 1.1218262 1.1218262 1.1967767 1.1967767 1.3174799 1.3174799 1.3667928 1.3667928 1.5205735 1.5205735 1.5755492 1.5755492 1.8152503 1.8152503 1.8786850 1.8786850 1.9550477 1.9550477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33370 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250085 -5.7250085 -3.2478353 -3.2478353 -3.2393711 -3.2393711 -3.2139456 -3.2139456 -1.9855410 -1.9855410 -1.9846695 -1.9846695 -1.9822979 -1.9822979 -1.9806879 -1.9806879 -1.9788009 -1.9788009 -1.9784959 -1.9784959 -1.9770434 -1.9770434 -1.9758080 -1.9758080 -1.9745313 -1.9745313 -1.9730649 -1.9730649 -0.2147187 -0.2147187 -0.0986893 -0.0986893 0.2877675 0.2877675 0.3259430 0.3259430 0.4349288 0.4349288 0.4509000 0.4509000 0.5268320 0.5268320 0.5520329 0.5520329 0.6057054 0.6057054 0.6622979 0.6622979 0.7696390 0.7696390 0.8396724 0.8396724 0.9544000 0.9544000 1.1216509 1.1216509 1.1961461 1.1961461 1.3171045 1.3171045 1.3660944 1.3660944 1.5209507 1.5209507 1.5753061 1.5753061 1.8145390 1.8145390 1.8789407 1.8789407 1.9551843 1.9551843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33425 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250080 -5.7250080 -3.2478416 -3.2478416 -3.2393705 -3.2393705 -3.2139450 -3.2139450 -1.9855375 -1.9855375 -1.9846712 -1.9846712 -1.9822995 -1.9822995 -1.9806825 -1.9806825 -1.9788028 -1.9788028 -1.9784973 -1.9784973 -1.9770431 -1.9770431 -1.9758060 -1.9758060 -1.9745312 -1.9745312 -1.9730645 -1.9730645 -0.2144207 -0.2144207 -0.0983077 -0.0983077 0.2873037 0.2873037 0.3256866 0.3256866 0.4348233 0.4348233 0.4507463 0.4507463 0.5268453 0.5268453 0.5521163 0.5521163 0.6057299 0.6057299 0.6622735 0.6622735 0.7697133 0.7697133 0.8400079 0.8400079 0.9542202 0.9542202 1.1214779 1.1214779 1.1955170 1.1955170 1.3167286 1.3167286 1.3653964 1.3653964 1.5213291 1.5213291 1.5750661 1.5750661 1.8138279 1.8138279 1.8791936 1.8791936 1.9553143 1.9553143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33480 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250075 -5.7250075 -3.2478479 -3.2478479 -3.2393698 -3.2393698 -3.2139444 -3.2139444 -1.9855340 -1.9855340 -1.9846728 -1.9846728 -1.9823012 -1.9823012 -1.9806771 -1.9806771 -1.9788046 -1.9788046 -1.9784988 -1.9784988 -1.9770427 -1.9770427 -1.9758040 -1.9758040 -1.9745310 -1.9745310 -1.9730641 -1.9730641 -0.2141227 -0.2141227 -0.0979259 -0.0979259 0.2868396 0.2868396 0.3254268 0.3254268 0.4347208 0.4347208 0.4505929 0.4505929 0.5268592 0.5268592 0.5521996 0.5521996 0.6057549 0.6057549 0.6622502 0.6622502 0.7697882 0.7697882 0.8403436 0.8403436 0.9540385 0.9540385 1.1213073 1.1213073 1.1948893 1.1948893 1.3163523 1.3163523 1.3646986 1.3646986 1.5217086 1.5217086 1.5748291 1.5748291 1.8131170 1.8131170 1.8794437 1.8794437 1.9554378 1.9554378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33535 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250070 -5.7250070 -3.2478542 -3.2478542 -3.2393691 -3.2393691 -3.2139439 -3.2139439 -1.9855305 -1.9855305 -1.9846745 -1.9846745 -1.9823028 -1.9823028 -1.9806718 -1.9806718 -1.9788065 -1.9788065 -1.9785002 -1.9785002 -1.9770424 -1.9770424 -1.9758020 -1.9758020 -1.9745309 -1.9745309 -1.9730637 -1.9730637 -0.2138247 -0.2138247 -0.0975440 -0.0975440 0.2863752 0.2863752 0.3251636 0.3251636 0.4346211 0.4346211 0.4504398 0.4504398 0.5268739 0.5268739 0.5522826 0.5522826 0.6057803 0.6057803 0.6622279 0.6622279 0.7698638 0.7698638 0.8406797 0.8406797 0.9538550 0.9538550 1.1211390 1.1211390 1.1942630 1.1942630 1.3159755 1.3159755 1.3640011 1.3640011 1.5220893 1.5220893 1.5745951 1.5745951 1.8124063 1.8124063 1.8796909 1.8796909 1.9555551 1.9555551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33590 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250065 -5.7250065 -3.2478605 -3.2478605 -3.2393684 -3.2393684 -3.2139433 -3.2139433 -1.9855271 -1.9855271 -1.9846761 -1.9846761 -1.9823045 -1.9823045 -1.9806664 -1.9806664 -1.9788083 -1.9788083 -1.9785017 -1.9785017 -1.9770420 -1.9770420 -1.9758000 -1.9758000 -1.9745308 -1.9745308 -1.9730633 -1.9730633 -0.2135267 -0.2135267 -0.0971618 -0.0971618 0.2859105 0.2859105 0.3248969 0.3248969 0.4345244 0.4345244 0.4502870 0.4502870 0.5268893 0.5268893 0.5523654 0.5523654 0.6058063 0.6058063 0.6622065 0.6622065 0.7699399 0.7699399 0.8410161 0.8410161 0.9536695 0.9536695 1.1209731 1.1209731 1.1936383 1.1936383 1.3155983 1.3155983 1.3633039 1.3633039 1.5224710 1.5224710 1.5743641 1.5743641 1.8116957 1.8116957 1.8799352 1.8799352 1.9556663 1.9556663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33645 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250061 -5.7250061 -3.2478668 -3.2478668 -3.2393677 -3.2393677 -3.2139427 -3.2139427 -1.9855236 -1.9855236 -1.9846777 -1.9846777 -1.9823061 -1.9823061 -1.9806611 -1.9806611 -1.9788101 -1.9788101 -1.9785031 -1.9785031 -1.9770416 -1.9770416 -1.9757980 -1.9757980 -1.9745307 -1.9745307 -1.9730629 -1.9730629 -0.2132288 -0.2132288 -0.0967794 -0.0967794 0.2854455 0.2854455 0.3246269 0.3246269 0.4344306 0.4344306 0.4501345 0.4501345 0.5269053 0.5269053 0.5524480 0.5524480 0.6058327 0.6058327 0.6621862 0.6621862 0.7700168 0.7700168 0.8413528 0.8413528 0.9534822 0.9534822 1.1208096 1.1208096 1.1930149 1.1930149 1.3152206 1.3152206 1.3626070 1.3626070 1.5228538 1.5228538 1.5741361 1.5741361 1.8109854 1.8109854 1.8801764 1.8801764 1.9557717 1.9557717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33700 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250056 -5.7250056 -3.2478730 -3.2478730 -3.2393670 -3.2393670 -3.2139422 -3.2139422 -1.9855201 -1.9855201 -1.9846793 -1.9846793 -1.9823077 -1.9823077 -1.9806557 -1.9806557 -1.9788119 -1.9788119 -1.9785046 -1.9785046 -1.9770413 -1.9770413 -1.9757960 -1.9757960 -1.9745305 -1.9745305 -1.9730625 -1.9730625 -0.2129309 -0.2129309 -0.0963969 -0.0963969 0.2849803 0.2849803 0.3243535 0.3243535 0.4343397 0.4343397 0.4499822 0.4499822 0.5269221 0.5269221 0.5525303 0.5525303 0.6058597 0.6058597 0.6621668 0.6621668 0.7700942 0.7700942 0.8416899 0.8416899 0.9532931 0.9532931 1.1206484 1.1206484 1.1923931 1.1923931 1.3148424 1.3148424 1.3619105 1.3619105 1.5232377 1.5232377 1.5739111 1.5739111 1.8102753 1.8102753 1.8804144 1.8804144 1.9558715 1.9558715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33756 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250051 -5.7250051 -3.2478793 -3.2478793 -3.2393664 -3.2393664 -3.2139416 -3.2139416 -1.9855167 -1.9855167 -1.9846809 -1.9846809 -1.9823094 -1.9823094 -1.9806504 -1.9806504 -1.9788138 -1.9788138 -1.9785060 -1.9785060 -1.9770409 -1.9770409 -1.9757940 -1.9757940 -1.9745304 -1.9745304 -1.9730621 -1.9730621 -0.2126331 -0.2126331 -0.0960141 -0.0960141 0.2845148 0.2845148 0.3240768 0.3240768 0.4342517 0.4342517 0.4498303 0.4498303 0.5269395 0.5269395 0.5526124 0.5526124 0.6058871 0.6058871 0.6621484 0.6621484 0.7701723 0.7701723 0.8420272 0.8420272 0.9531021 0.9531021 1.1204897 1.1204897 1.1917728 1.1917728 1.3144638 1.3144638 1.3612143 1.3612143 1.5236225 1.5236225 1.5736892 1.5736892 1.8095654 1.8095654 1.8806492 1.8806492 1.9559660 1.9559660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33811 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250046 -5.7250046 -3.2478855 -3.2478855 -3.2393657 -3.2393657 -3.2139410 -3.2139410 -1.9855133 -1.9855133 -1.9846825 -1.9846825 -1.9823110 -1.9823110 -1.9806451 -1.9806451 -1.9788156 -1.9788156 -1.9785074 -1.9785074 -1.9770406 -1.9770406 -1.9757920 -1.9757920 -1.9745303 -1.9745303 -1.9730617 -1.9730617 -0.2123352 -0.2123352 -0.0956312 -0.0956312 0.2840491 0.2840491 0.3237968 0.3237968 0.4341665 0.4341665 0.4496786 0.4496786 0.5269575 0.5269575 0.5526943 0.5526943 0.6059150 0.6059150 0.6621310 0.6621310 0.7702510 0.7702510 0.8423647 0.8423647 0.9529092 0.9529092 1.1203333 1.1203333 1.1911539 1.1911539 1.3140846 1.3140846 1.3605186 1.3605186 1.5240084 1.5240084 1.5734703 1.5734703 1.8088558 1.8088558 1.8808807 1.8808807 1.9560552 1.9560552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33866 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250041 -5.7250041 -3.2478917 -3.2478917 -3.2393650 -3.2393650 -3.2139405 -3.2139405 -1.9855098 -1.9855098 -1.9846841 -1.9846841 -1.9823126 -1.9823126 -1.9806398 -1.9806398 -1.9788174 -1.9788174 -1.9785088 -1.9785088 -1.9770402 -1.9770402 -1.9757900 -1.9757900 -1.9745302 -1.9745302 -1.9730613 -1.9730613 -0.2120375 -0.2120375 -0.0952481 -0.0952481 0.2835832 0.2835832 0.3235135 0.3235135 0.4340842 0.4340842 0.4495273 0.4495273 0.5269762 0.5269762 0.5527760 0.5527760 0.6059434 0.6059434 0.6621145 0.6621145 0.7703303 0.7703303 0.8427026 0.8427026 0.9527144 0.9527144 1.1201794 1.1201794 1.1905366 1.1905366 1.3137050 1.3137050 1.3598232 1.3598232 1.5243953 1.5243953 1.5732544 1.5732544 1.8081464 1.8081464 1.8811089 1.8811089 1.9561395 1.9561395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33921 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250036 -5.7250036 -3.2478979 -3.2478979 -3.2393643 -3.2393643 -3.2139399 -3.2139399 -1.9855064 -1.9855064 -1.9846857 -1.9846857 -1.9823142 -1.9823142 -1.9806346 -1.9806346 -1.9788192 -1.9788192 -1.9785103 -1.9785103 -1.9770399 -1.9770399 -1.9757881 -1.9757881 -1.9745301 -1.9745301 -1.9730609 -1.9730609 -0.2117398 -0.2117398 -0.0948649 -0.0948649 0.2831170 0.2831170 0.3232270 0.3232270 0.4340047 0.4340047 0.4493763 0.4493763 0.5269955 0.5269955 0.5528575 0.5528575 0.6059723 0.6059723 0.6620990 0.6620990 0.7704102 0.7704102 0.8430407 0.8430407 0.9525178 0.9525178 1.1200279 1.1200279 1.1899207 1.1899207 1.3133249 1.3133249 1.3591283 1.3591283 1.5247832 1.5247832 1.5730415 1.5730415 1.8074372 1.8074372 1.8813335 1.8813335 1.9562190 1.9562190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33976 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250031 -5.7250031 -3.2479041 -3.2479041 -3.2393637 -3.2393637 -3.2139393 -3.2139393 -1.9855030 -1.9855030 -1.9846873 -1.9846873 -1.9823158 -1.9823158 -1.9806293 -1.9806293 -1.9788210 -1.9788210 -1.9785117 -1.9785117 -1.9770395 -1.9770395 -1.9757861 -1.9757861 -1.9745299 -1.9745299 -1.9730605 -1.9730605 -0.2114421 -0.2114421 -0.0944815 -0.0944815 0.2826507 0.2826507 0.3229372 0.3229372 0.4339281 0.4339281 0.4492256 0.4492256 0.5270155 0.5270155 0.5529387 0.5529387 0.6060017 0.6060017 0.6620844 0.6620844 0.7704908 0.7704908 0.8433790 0.8433790 0.9523194 0.9523194 1.1198788 1.1198788 1.1893064 1.1893064 1.3129443 1.3129443 1.3584338 1.3584338 1.5251721 1.5251721 1.5728317 1.5728317 1.8067283 1.8067283 1.8815547 1.8815547 1.9562940 1.9562940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34031 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250026 -5.7250026 -3.2479103 -3.2479103 -3.2393630 -3.2393630 -3.2139388 -3.2139388 -1.9854996 -1.9854996 -1.9846889 -1.9846889 -1.9823174 -1.9823174 -1.9806240 -1.9806240 -1.9788228 -1.9788228 -1.9785131 -1.9785131 -1.9770392 -1.9770392 -1.9757841 -1.9757841 -1.9745298 -1.9745298 -1.9730601 -1.9730601 -0.2111445 -0.2111445 -0.0940979 -0.0940979 0.2821841 0.2821841 0.3226441 0.3226441 0.4338543 0.4338543 0.4490753 0.4490753 0.5270360 0.5270360 0.5530196 0.5530196 0.6060315 0.6060315 0.6620707 0.6620707 0.7705719 0.7705719 0.8437176 0.8437176 0.9521191 0.9521191 1.1197322 1.1197322 1.1886936 1.1886936 1.3125632 1.3125632 1.3577398 1.3577398 1.5255618 1.5255618 1.5726249 1.5726249 1.8060197 1.8060197 1.8817721 1.8817721 1.9563647 1.9563647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34086 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250022 -5.7250022 -3.2479164 -3.2479164 -3.2393623 -3.2393623 -3.2139382 -3.2139382 -1.9854963 -1.9854963 -1.9846905 -1.9846905 -1.9823190 -1.9823190 -1.9806188 -1.9806188 -1.9788245 -1.9788245 -1.9785145 -1.9785145 -1.9770388 -1.9770388 -1.9757821 -1.9757821 -1.9745297 -1.9745297 -1.9730597 -1.9730597 -0.2108470 -0.2108470 -0.0937141 -0.0937141 0.2817174 0.2817174 0.3223479 0.3223479 0.4337833 0.4337833 0.4489253 0.4489253 0.5270571 0.5270571 0.5531004 0.5531004 0.6060619 0.6060619 0.6620579 0.6620579 0.7706537 0.7706537 0.8440565 0.8440565 0.9519169 0.9519169 1.1195880 1.1195880 1.1880823 1.1880823 1.3121816 1.3121816 1.3570463 1.3570463 1.5259526 1.5259526 1.5724211 1.5724211 1.8053114 1.8053114 1.8819859 1.8819859 1.9564313 1.9564313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34141 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250017 -5.7250017 -3.2479226 -3.2479226 -3.2393616 -3.2393616 -3.2139377 -3.2139377 -1.9854929 -1.9854929 -1.9846920 -1.9846920 -1.9823206 -1.9823206 -1.9806136 -1.9806136 -1.9788263 -1.9788263 -1.9785159 -1.9785159 -1.9770385 -1.9770385 -1.9757802 -1.9757802 -1.9745295 -1.9745295 -1.9730593 -1.9730593 -0.2105495 -0.2105495 -0.0933302 -0.0933302 0.2812506 0.2812506 0.3220486 0.3220486 0.4337151 0.4337151 0.4487756 0.4487756 0.5270788 0.5270788 0.5531809 0.5531809 0.6060927 0.6060927 0.6620461 0.6620461 0.7707362 0.7707362 0.8443955 0.8443955 0.9517129 0.9517129 1.1194463 1.1194463 1.1874726 1.1874726 1.3117995 1.3117995 1.3563532 1.3563532 1.5263442 1.5263442 1.5722203 1.5722203 1.8046033 1.8046033 1.8821958 1.8821958 1.9564940 1.9564940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34196 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250012 -5.7250012 -3.2479287 -3.2479287 -3.2393610 -3.2393610 -3.2139371 -3.2139371 -1.9854895 -1.9854895 -1.9846936 -1.9846936 -1.9823222 -1.9823222 -1.9806084 -1.9806084 -1.9788281 -1.9788281 -1.9785173 -1.9785173 -1.9770381 -1.9770381 -1.9757782 -1.9757782 -1.9745294 -1.9745294 -1.9730589 -1.9730589 -0.2102521 -0.2102521 -0.0929462 -0.0929462 0.2807836 0.2807836 0.3217461 0.3217461 0.4336496 0.4336496 0.4486263 0.4486263 0.5271010 0.5271010 0.5532611 0.5532611 0.6061240 0.6061240 0.6620351 0.6620351 0.7708192 0.7708192 0.8447348 0.8447348 0.9515070 0.9515070 1.1193070 1.1193070 1.1868644 1.1868644 1.3114168 1.3114168 1.3556607 1.3556607 1.5267367 1.5267367 1.5720226 1.5720226 1.8038956 1.8038956 1.8824019 1.8824019 1.9565531 1.9565531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34251 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250007 -5.7250007 -3.2479349 -3.2479349 -3.2393603 -3.2393603 -3.2139366 -3.2139366 -1.9854862 -1.9854862 -1.9846952 -1.9846952 -1.9823238 -1.9823238 -1.9806031 -1.9806031 -1.9788299 -1.9788299 -1.9785187 -1.9785187 -1.9770378 -1.9770378 -1.9757762 -1.9757762 -1.9745293 -1.9745293 -1.9730585 -1.9730585 -0.2099548 -0.2099548 -0.0925620 -0.0925620 0.2803165 0.2803165 0.3214404 0.3214404 0.4335869 0.4335869 0.4484773 0.4484773 0.5271238 0.5271238 0.5533412 0.5533412 0.6061558 0.6061558 0.6620250 0.6620250 0.7709028 0.7709028 0.8450743 0.8450743 0.9512993 0.9512993 1.1191702 1.1191702 1.1862578 1.1862578 1.3110337 1.3110337 1.3549687 1.3549687 1.5271301 1.5271301 1.5718278 1.5718278 1.8031881 1.8031881 1.8826039 1.8826039 1.9566088 1.9566088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34306 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250002 -5.7250002 -3.2479410 -3.2479410 -3.2393596 -3.2393596 -3.2139360 -3.2139360 -1.9854829 -1.9854829 -1.9846967 -1.9846967 -1.9823254 -1.9823254 -1.9805980 -1.9805980 -1.9788316 -1.9788316 -1.9785201 -1.9785201 -1.9770374 -1.9770374 -1.9757743 -1.9757743 -1.9745292 -1.9745292 -1.9730581 -1.9730581 -0.2096576 -0.2096576 -0.0921777 -0.0921777 0.2798493 0.2798493 0.3211318 0.3211318 0.4335269 0.4335269 0.4483287 0.4483287 0.5271472 0.5271472 0.5534209 0.5534209 0.6061881 0.6061881 0.6620158 0.6620158 0.7709871 0.7709871 0.8454139 0.8454139 0.9510898 0.9510898 1.1190359 1.1190359 1.1856527 1.1856527 1.3106500 1.3106500 1.3542772 1.3542772 1.5275244 1.5275244 1.5716361 1.5716361 1.8024810 1.8024810 1.8828019 1.8828019 1.9566613 1.9566613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34361 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249998 -5.7249998 -3.2479471 -3.2479471 -3.2393590 -3.2393590 -3.2139355 -3.2139355 -1.9854795 -1.9854795 -1.9846982 -1.9846982 -1.9823270 -1.9823270 -1.9805928 -1.9805928 -1.9788334 -1.9788334 -1.9785215 -1.9785215 -1.9770371 -1.9770371 -1.9757723 -1.9757723 -1.9745290 -1.9745290 -1.9730577 -1.9730577 -0.2093604 -0.2093604 -0.0917932 -0.0917932 0.2793820 0.2793820 0.3208200 0.3208200 0.4334697 0.4334697 0.4481805 0.4481805 0.5271710 0.5271710 0.5535005 0.5535005 0.6062208 0.6062208 0.6620075 0.6620075 0.7710720 0.7710720 0.8457538 0.8457538 0.9508784 0.9508784 1.1189040 1.1189040 1.1850492 1.1850492 1.3102658 1.3102658 1.3535863 1.3535863 1.5279195 1.5279195 1.5714475 1.5714475 1.8017742 1.8017742 1.8829957 1.8829957 1.9567108 1.9567108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34416 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249993 -5.7249993 -3.2479531 -3.2479531 -3.2393583 -3.2393583 -3.2139349 -3.2139349 -1.9854762 -1.9854762 -1.9846998 -1.9846998 -1.9823286 -1.9823286 -1.9805876 -1.9805876 -1.9788351 -1.9788351 -1.9785229 -1.9785229 -1.9770367 -1.9770367 -1.9757703 -1.9757703 -1.9745289 -1.9745289 -1.9730573 -1.9730573 -0.2090634 -0.2090634 -0.0914086 -0.0914086 0.2789146 0.2789146 0.3205052 0.3205052 0.4334151 0.4334151 0.4480326 0.4480326 0.5271954 0.5271954 0.5535797 0.5535797 0.6062540 0.6062540 0.6620001 0.6620001 0.7711575 0.7711575 0.8460938 0.8460938 0.9506652 0.9506652 1.1187746 1.1187746 1.1844472 1.1844472 1.3098811 1.3098811 1.3528960 1.3528960 1.5283155 1.5283155 1.5712618 1.5712618 1.8010677 1.8010677 1.8831852 1.8831852 1.9567576 1.9567576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34471 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249988 -5.7249988 -3.2479592 -3.2479592 -3.2393577 -3.2393577 -3.2139344 -3.2139344 -1.9854729 -1.9854729 -1.9847013 -1.9847013 -1.9823302 -1.9823302 -1.9805825 -1.9805825 -1.9788369 -1.9788369 -1.9785243 -1.9785243 -1.9770364 -1.9770364 -1.9757684 -1.9757684 -1.9745288 -1.9745288 -1.9730569 -1.9730569 -0.2087664 -0.2087664 -0.0910239 -0.0910239 0.2784471 0.2784471 0.3201875 0.3201875 0.4333633 0.4333633 0.4478851 0.4478851 0.5272203 0.5272203 0.5536588 0.5536588 0.6062877 0.6062877 0.6619935 0.6619935 0.7712436 0.7712436 0.8464340 0.8464340 0.9504501 0.9504501 1.1186478 1.1186478 1.1838469 1.1838469 1.3094959 1.3094959 1.3522063 1.3522063 1.5287123 1.5287123 1.5710792 1.5710792 1.8003615 1.8003615 1.8833704 1.8833704 1.9568018 1.9568018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34526 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249983 -5.7249983 -3.2479652 -3.2479652 -3.2393570 -3.2393570 -3.2139338 -3.2139338 -1.9854696 -1.9854696 -1.9847028 -1.9847028 -1.9823317 -1.9823317 -1.9805773 -1.9805773 -1.9788386 -1.9788386 -1.9785256 -1.9785256 -1.9770360 -1.9770360 -1.9757664 -1.9757664 -1.9745287 -1.9745287 -1.9730565 -1.9730565 -0.2084696 -0.2084696 -0.0906391 -0.0906391 0.2779795 0.2779795 0.3198668 0.3198668 0.4333141 0.4333141 0.4477380 0.4477380 0.5272456 0.5272456 0.5537376 0.5537376 0.6063219 0.6063219 0.6619877 0.6619877 0.7713303 0.7713303 0.8467743 0.8467743 0.9502333 0.9502333 1.1185234 1.1185234 1.1832481 1.1832481 1.3091101 1.3091101 1.3515172 1.3515172 1.5291099 1.5291099 1.5708995 1.5708995 1.7996557 1.7996557 1.8835511 1.8835511 1.9568438 1.9568438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34581 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249979 -5.7249979 -3.2479713 -3.2479713 -3.2393563 -3.2393563 -3.2139333 -3.2139333 -1.9854663 -1.9854663 -1.9847043 -1.9847043 -1.9823333 -1.9823333 -1.9805722 -1.9805722 -1.9788403 -1.9788403 -1.9785270 -1.9785270 -1.9770357 -1.9770357 -1.9757645 -1.9757645 -1.9745285 -1.9745285 -1.9730561 -1.9730561 -0.2081728 -0.2081728 -0.0902541 -0.0902541 0.2775120 0.2775120 0.3195431 0.3195431 0.4332675 0.4332675 0.4475913 0.4475913 0.5272715 0.5272715 0.5538161 0.5538161 0.6063566 0.6063566 0.6619828 0.6619828 0.7714176 0.7714176 0.8471148 0.8471148 0.9500146 0.9500146 1.1184015 1.1184015 1.1826509 1.1826509 1.3087239 1.3087239 1.3508287 1.3508287 1.5295082 1.5295082 1.5707230 1.5707230 1.7989502 1.7989502 1.8837273 1.8837273 1.9568836 1.9568836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34637 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249974 -5.7249974 -3.2479773 -3.2479773 -3.2393557 -3.2393557 -3.2139327 -3.2139327 -1.9854631 -1.9854631 -1.9847058 -1.9847058 -1.9823349 -1.9823349 -1.9805671 -1.9805671 -1.9788421 -1.9788421 -1.9785284 -1.9785284 -1.9770353 -1.9770353 -1.9757626 -1.9757626 -1.9745284 -1.9745284 -1.9730557 -1.9730557 -0.2078762 -0.2078762 -0.0898690 -0.0898690 0.2770443 0.2770443 0.3192166 0.3192166 0.4332235 0.4332235 0.4474450 0.4474450 0.5272978 0.5272978 0.5538944 0.5538944 0.6063917 0.6063917 0.6619787 0.6619787 0.7715056 0.7715056 0.8474555 0.8474555 0.9497941 0.9497941 1.1182822 1.1182822 1.1820553 1.1820553 1.3083370 1.3083370 1.3501409 1.3501409 1.5299074 1.5299074 1.5705494 1.5705494 1.7982451 1.7982451 1.8838989 1.8838989 1.9569216 1.9569216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34692 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249969 -5.7249969 -3.2479833 -3.2479833 -3.2393550 -3.2393550 -3.2139322 -3.2139322 -1.9854598 -1.9854598 -1.9847073 -1.9847073 -1.9823364 -1.9823364 -1.9805620 -1.9805620 -1.9788438 -1.9788438 -1.9785298 -1.9785298 -1.9770350 -1.9770350 -1.9757606 -1.9757606 -1.9745283 -1.9745283 -1.9730553 -1.9730553 -0.2075797 -0.2075797 -0.0894839 -0.0894839 0.2765767 0.2765767 0.3188872 0.3188872 0.4331822 0.4331822 0.4472991 0.4472991 0.5273245 0.5273245 0.5539724 0.5539724 0.6064273 0.6064273 0.6619755 0.6619755 0.7715941 0.7715941 0.8477963 0.8477963 0.9495718 0.9495718 1.1181654 1.1181654 1.1814614 1.1814614 1.3079497 1.3079497 1.3494537 1.3494537 1.5303073 1.5303073 1.5703788 1.5703788 1.7975404 1.7975404 1.8840658 1.8840658 1.9569579 1.9569579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34747 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249965 -5.7249965 -3.2479893 -3.2479893 -3.2393544 -3.2393544 -3.2139316 -3.2139316 -1.9854566 -1.9854566 -1.9847088 -1.9847088 -1.9823380 -1.9823380 -1.9805569 -1.9805569 -1.9788455 -1.9788455 -1.9785311 -1.9785311 -1.9770347 -1.9770347 -1.9757587 -1.9757587 -1.9745281 -1.9745281 -1.9730549 -1.9730549 -0.2072833 -0.2072833 -0.0890986 -0.0890986 0.2761091 0.2761091 0.3185549 0.3185549 0.4331434 0.4331434 0.4471535 0.4471535 0.5273517 0.5273517 0.5540502 0.5540502 0.6064634 0.6064634 0.6619730 0.6619730 0.7716833 0.7716833 0.8481371 0.8481371 0.9493477 0.9493477 1.1180510 1.1180510 1.1808690 1.1808690 1.3075618 1.3075618 1.3487671 1.3487671 1.5307080 1.5307080 1.5702113 1.5702113 1.7968360 1.7968360 1.8842278 1.8842278 1.9569929 1.9569929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34802 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249960 -5.7249960 -3.2479953 -3.2479953 -3.2393537 -3.2393537 -3.2139311 -3.2139311 -1.9854533 -1.9854533 -1.9847103 -1.9847103 -1.9823395 -1.9823395 -1.9805518 -1.9805518 -1.9788472 -1.9788472 -1.9785325 -1.9785325 -1.9770343 -1.9770343 -1.9757567 -1.9757567 -1.9745280 -1.9745280 -1.9730545 -1.9730545 -0.2069870 -0.2069870 -0.0887132 -0.0887132 0.2756414 0.2756414 0.3182198 0.3182198 0.4331072 0.4331072 0.4470084 0.4470084 0.5273794 0.5273794 0.5541277 0.5541277 0.6064999 0.6064999 0.6619714 0.6619714 0.7717731 0.7717731 0.8484781 0.8484781 0.9491218 0.9491218 1.1179392 1.1179392 1.1802783 1.1802783 1.3071733 1.3071733 1.3480813 1.3480813 1.5311094 1.5311094 1.5700467 1.5700467 1.7961321 1.7961321 1.8843849 1.8843849 1.9570265 1.9570265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34857 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249955 -5.7249955 -3.2480012 -3.2480012 -3.2393531 -3.2393531 -3.2139306 -3.2139306 -1.9854501 -1.9854501 -1.9847118 -1.9847118 -1.9823411 -1.9823411 -1.9805467 -1.9805467 -1.9788489 -1.9788489 -1.9785338 -1.9785338 -1.9770340 -1.9770340 -1.9757548 -1.9757548 -1.9745279 -1.9745279 -1.9730540 -1.9730540 -0.2066908 -0.2066908 -0.0883278 -0.0883278 0.2751738 0.2751738 0.3178820 0.3178820 0.4330735 0.4330735 0.4468637 0.4468637 0.5274074 0.5274074 0.5542050 0.5542050 0.6065369 0.6065369 0.6619705 0.6619705 0.7718634 0.7718634 0.8488193 0.8488193 0.9488941 0.9488941 1.1178299 1.1178299 1.1796891 1.1796891 1.3067843 1.3067843 1.3473962 1.3473962 1.5315115 1.5315115 1.5698852 1.5698852 1.7954285 1.7954285 1.8845370 1.8845370 1.9570592 1.9570592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34912 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249951 -5.7249951 -3.2480072 -3.2480072 -3.2393524 -3.2393524 -3.2139300 -3.2139300 -1.9854469 -1.9854469 -1.9847133 -1.9847133 -1.9823426 -1.9823426 -1.9805417 -1.9805417 -1.9788506 -1.9788506 -1.9785352 -1.9785352 -1.9770336 -1.9770336 -1.9757529 -1.9757529 -1.9745277 -1.9745277 -1.9730536 -1.9730536 -0.2063948 -0.2063948 -0.0879422 -0.0879422 0.2747063 0.2747063 0.3175414 0.3175414 0.4330423 0.4330423 0.4467194 0.4467194 0.5274359 0.5274359 0.5542819 0.5542819 0.6065744 0.6065744 0.6619705 0.6619705 0.7719544 0.7719544 0.8491604 0.8491604 0.9486646 0.9486646 1.1177232 1.1177232 1.1791017 1.1791017 1.3063948 1.3063948 1.3467118 1.3467118 1.5319143 1.5319143 1.5697267 1.5697267 1.7947253 1.7947253 1.8846841 1.8846841 1.9570912 1.9570912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.34967 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249946 -5.7249946 -3.2480131 -3.2480131 -3.2393518 -3.2393518 -3.2139295 -3.2139295 -1.9854437 -1.9854437 -1.9847147 -1.9847147 -1.9823441 -1.9823441 -1.9805366 -1.9805366 -1.9788523 -1.9788523 -1.9785366 -1.9785366 -1.9770333 -1.9770333 -1.9757509 -1.9757509 -1.9745276 -1.9745276 -1.9730532 -1.9730532 -0.2060990 -0.2060990 -0.0875566 -0.0875566 0.2742387 0.2742387 0.3171982 0.3171982 0.4330136 0.4330136 0.4465755 0.4465755 0.5274648 0.5274648 0.5543587 0.5543587 0.6066123 0.6066123 0.6619712 0.6619712 0.7720460 0.7720460 0.8495017 0.8495017 0.9484334 0.9484334 1.1176190 1.1176190 1.1785158 1.1785158 1.3060047 1.3060047 1.3460281 1.3460281 1.5323178 1.5323178 1.5695711 1.5695711 1.7940225 1.7940225 1.8848259 1.8848259 1.9571225 1.9571225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35022 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249941 -5.7249941 -3.2480190 -3.2480190 -3.2393511 -3.2393511 -3.2139289 -3.2139289 -1.9854405 -1.9854405 -1.9847162 -1.9847162 -1.9823457 -1.9823457 -1.9805316 -1.9805316 -1.9788540 -1.9788540 -1.9785379 -1.9785379 -1.9770329 -1.9770329 -1.9757490 -1.9757490 -1.9745275 -1.9745275 -1.9730528 -1.9730528 -0.2058033 -0.2058033 -0.0871709 -0.0871709 0.2737713 0.2737713 0.3168522 0.3168522 0.4329874 0.4329874 0.4464320 0.4464320 0.5274940 0.5274940 0.5544351 0.5544351 0.6066507 0.6066507 0.6619727 0.6619727 0.7721382 0.7721382 0.8498431 0.8498431 0.9482004 0.9482004 1.1175173 1.1175173 1.1779317 1.1779317 1.3056141 1.3056141 1.3453451 1.3453451 1.5327220 1.5327220 1.5694186 1.5694186 1.7933201 1.7933201 1.8849625 1.8849625 1.9571535 1.9571535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35077 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249937 -5.7249937 -3.2480249 -3.2480249 -3.2393505 -3.2393505 -3.2139284 -3.2139284 -1.9854373 -1.9854373 -1.9847176 -1.9847176 -1.9823472 -1.9823472 -1.9805266 -1.9805266 -1.9788557 -1.9788557 -1.9785392 -1.9785392 -1.9770326 -1.9770326 -1.9757471 -1.9757471 -1.9745274 -1.9745274 -1.9730524 -1.9730524 -0.2055077 -0.2055077 -0.0867851 -0.0867851 0.2733039 0.2733039 0.3165036 0.3165036 0.4329636 0.4329636 0.4462890 0.4462890 0.5275237 0.5275237 0.5545114 0.5545114 0.6066895 0.6066895 0.6619750 0.6619750 0.7722310 0.7722310 0.8501845 0.8501845 0.9479656 0.9479656 1.1174181 1.1174181 1.1773491 1.1773491 1.3052229 1.3052229 1.3446629 1.3446629 1.5331269 1.5331269 1.5692691 1.5692691 1.7926182 1.7926182 1.8850938 1.8850938 1.9571843 1.9571843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35132 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249932 -5.7249932 -3.2480308 -3.2480308 -3.2393499 -3.2393499 -3.2139279 -3.2139279 -1.9854342 -1.9854342 -1.9847191 -1.9847191 -1.9823487 -1.9823487 -1.9805216 -1.9805216 -1.9788574 -1.9788574 -1.9785406 -1.9785406 -1.9770323 -1.9770323 -1.9757452 -1.9757452 -1.9745272 -1.9745272 -1.9730520 -1.9730520 -0.2052123 -0.2052123 -0.0863993 -0.0863993 0.2728366 0.2728366 0.3161524 0.3161524 0.4329422 0.4329422 0.4461464 0.4461464 0.5275537 0.5275537 0.5545873 0.5545873 0.6067289 0.6067289 0.6619780 0.6619780 0.7723244 0.7723244 0.8505260 0.8505260 0.9477290 0.9477290 1.1173215 1.1173215 1.1767683 1.1767683 1.3048312 1.3048312 1.3439815 1.3439815 1.5335324 1.5335324 1.5691226 1.5691226 1.7919167 1.7919167 1.8852195 1.8852195 1.9572152 1.9572152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35187 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249927 -5.7249927 -3.2480367 -3.2480367 -3.2393492 -3.2393492 -3.2139273 -3.2139273 -1.9854310 -1.9854310 -1.9847205 -1.9847205 -1.9823503 -1.9823503 -1.9805166 -1.9805166 -1.9788590 -1.9788590 -1.9785419 -1.9785419 -1.9770319 -1.9770319 -1.9757433 -1.9757433 -1.9745271 -1.9745271 -1.9730516 -1.9730516 -0.2049170 -0.2049170 -0.0860134 -0.0860134 0.2723694 0.2723694 0.3157986 0.3157986 0.4329232 0.4329232 0.4460042 0.4460042 0.5275840 0.5275840 0.5546630 0.5546630 0.6067686 0.6067686 0.6619817 0.6619817 0.7724184 0.7724184 0.8508675 0.8508675 0.9474908 0.9474908 1.1172275 1.1172275 1.1761891 1.1761891 1.3044390 1.3044390 1.3433009 1.3433009 1.5339386 1.5339386 1.5689791 1.5689791 1.7912156 1.7912156 1.8853398 1.8853398 1.9572464 1.9572464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35242 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249923 -5.7249923 -3.2480426 -3.2480426 -3.2393486 -3.2393486 -3.2139268 -3.2139268 -1.9854279 -1.9854279 -1.9847219 -1.9847219 -1.9823518 -1.9823518 -1.9805116 -1.9805116 -1.9788607 -1.9788607 -1.9785432 -1.9785432 -1.9770316 -1.9770316 -1.9757414 -1.9757414 -1.9745270 -1.9745270 -1.9730512 -1.9730512 -0.2046219 -0.2046219 -0.0856274 -0.0856274 0.2719024 0.2719024 0.3154423 0.3154423 0.4329066 0.4329066 0.4458625 0.4458625 0.5276148 0.5276148 0.5547384 0.5547384 0.6068088 0.6068088 0.6619862 0.6619862 0.7725130 0.7725130 0.8512090 0.8512090 0.9472508 0.9472508 1.1171359 1.1171359 1.1756116 1.1756116 1.3040462 1.3040462 1.3426210 1.3426210 1.5343453 1.5343453 1.5688386 1.5688386 1.7905149 1.7905149 1.8854544 1.8854544 1.9572780 1.9572780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35297 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249918 -5.7249918 -3.2480484 -3.2480484 -3.2393479 -3.2393479 -3.2139263 -3.2139263 -1.9854248 -1.9854248 -1.9847234 -1.9847234 -1.9823533 -1.9823533 -1.9805067 -1.9805067 -1.9788624 -1.9788624 -1.9785446 -1.9785446 -1.9770312 -1.9770312 -1.9757395 -1.9757395 -1.9745268 -1.9745268 -1.9730508 -1.9730508 -0.2043270 -0.2043270 -0.0852414 -0.0852414 0.2714354 0.2714354 0.3150835 0.3150835 0.4328923 0.4328923 0.4457212 0.4457212 0.5276458 0.5276458 0.5548135 0.5548135 0.6068495 0.6068495 0.6619915 0.6619915 0.7726082 0.7726082 0.8515506 0.8515506 0.9470090 0.9470090 1.1170470 1.1170470 1.1750357 1.1750357 1.3036528 1.3036528 1.3419420 1.3419420 1.5347527 1.5347527 1.5687010 1.5687010 1.7898148 1.7898148 1.8855633 1.8855633 1.9573102 1.9573102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35352 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249914 -5.7249914 -3.2480542 -3.2480542 -3.2393473 -3.2393473 -3.2139258 -3.2139258 -1.9854217 -1.9854217 -1.9847248 -1.9847248 -1.9823548 -1.9823548 -1.9805017 -1.9805017 -1.9788640 -1.9788640 -1.9785459 -1.9785459 -1.9770309 -1.9770309 -1.9757376 -1.9757376 -1.9745267 -1.9745267 -1.9730504 -1.9730504 -0.2040323 -0.2040323 -0.0848554 -0.0848554 0.2709686 0.2709686 0.3147222 0.3147222 0.4328804 0.4328804 0.4455804 0.4455804 0.5276772 0.5276772 0.5548884 0.5548884 0.6068906 0.6068906 0.6619974 0.6619974 0.7727041 0.7727041 0.8518922 0.8518922 0.9467655 0.9467655 1.1169605 1.1169605 1.1744616 1.1744616 1.3032589 1.3032589 1.3412638 1.3412638 1.5351607 1.5351607 1.5685665 1.5685665 1.7891150 1.7891150 1.8856664 1.8856664 1.9573433 1.9573433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35407 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249909 -5.7249909 -3.2480601 -3.2480601 -3.2393467 -3.2393467 -3.2139252 -3.2139252 -1.9854186 -1.9854186 -1.9847262 -1.9847262 -1.9823563 -1.9823563 -1.9804968 -1.9804968 -1.9788657 -1.9788657 -1.9785472 -1.9785472 -1.9770305 -1.9770305 -1.9757357 -1.9757357 -1.9745265 -1.9745265 -1.9730500 -1.9730500 -0.2037377 -0.2037377 -0.0844693 -0.0844693 0.2705020 0.2705020 0.3143584 0.3143584 0.4328707 0.4328707 0.4454400 0.4454400 0.5277089 0.5277089 0.5549630 0.5549630 0.6069322 0.6069322 0.6620041 0.6620041 0.7728005 0.7728005 0.8522338 0.8522338 0.9465203 0.9465203 1.1168766 1.1168766 1.1738891 1.1738891 1.3028645 1.3028645 1.3405864 1.3405864 1.5355693 1.5355693 1.5684349 1.5684349 1.7884157 1.7884157 1.8857636 1.8857636 1.9573775 1.9573775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35463 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249905 -5.7249905 -3.2480658 -3.2480658 -3.2393460 -3.2393460 -3.2139247 -3.2139247 -1.9854155 -1.9854155 -1.9847276 -1.9847276 -1.9823578 -1.9823578 -1.9804919 -1.9804919 -1.9788673 -1.9788673 -1.9785485 -1.9785485 -1.9770302 -1.9770302 -1.9757338 -1.9757338 -1.9745264 -1.9745264 -1.9730496 -1.9730496 -0.2034434 -0.2034434 -0.0840832 -0.0840832 0.2700356 0.2700356 0.3139923 0.3139923 0.4328633 0.4328633 0.4453001 0.4453001 0.5277409 0.5277409 0.5550373 0.5550373 0.6069742 0.6069742 0.6620114 0.6620114 0.7728975 0.7728975 0.8525755 0.8525755 0.9462735 0.9462735 1.1167953 1.1167953 1.1733184 1.1733184 1.3024695 1.3024695 1.3399099 1.3399099 1.5359785 1.5359785 1.5683064 1.5683064 1.7877169 1.7877169 1.8858549 1.8858549 1.9574129 1.9574129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35518 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249900 -5.7249900 -3.2480716 -3.2480716 -3.2393454 -3.2393454 -3.2139242 -3.2139242 -1.9854124 -1.9854124 -1.9847290 -1.9847290 -1.9823593 -1.9823593 -1.9804870 -1.9804870 -1.9788689 -1.9788689 -1.9785498 -1.9785498 -1.9770299 -1.9770299 -1.9757319 -1.9757319 -1.9745263 -1.9745263 -1.9730492 -1.9730492 -0.2031492 -0.2031492 -0.0836970 -0.0836970 0.2695693 0.2695693 0.3136238 0.3136238 0.4328582 0.4328582 0.4451606 0.4451606 0.5277732 0.5277732 0.5551113 0.5551113 0.6070167 0.6070167 0.6620195 0.6620195 0.7729951 0.7729951 0.8529171 0.8529171 0.9460249 0.9460249 1.1167165 1.1167165 1.1727494 1.1727494 1.3020740 1.3020740 1.3392343 1.3392343 1.5363882 1.5363882 1.5681808 1.5681808 1.7870186 1.7870186 1.8859402 1.8859402 1.9574497 1.9574497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35573 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249896 -5.7249896 -3.2480774 -3.2480774 -3.2393448 -3.2393448 -3.2139237 -3.2139237 -1.9854093 -1.9854093 -1.9847303 -1.9847303 -1.9823608 -1.9823608 -1.9804821 -1.9804821 -1.9788706 -1.9788706 -1.9785511 -1.9785511 -1.9770295 -1.9770295 -1.9757300 -1.9757300 -1.9745261 -1.9745261 -1.9730488 -1.9730488 -0.2028552 -0.2028552 -0.0833109 -0.0833109 0.2691032 0.2691032 0.3132530 0.3132530 0.4328553 0.4328553 0.4450216 0.4450216 0.5278058 0.5278058 0.5551851 0.5551851 0.6070596 0.6070596 0.6620283 0.6620283 0.7730933 0.7730933 0.8532586 0.8532586 0.9457746 0.9457746 1.1166402 1.1166402 1.1721821 1.1721821 1.3016779 1.3016779 1.3385595 1.3385595 1.5367985 1.5367985 1.5680581 1.5680581 1.7863208 1.7863208 1.8860193 1.8860193 1.9574881 1.9574881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35628 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249891 -5.7249891 -3.2480831 -3.2480831 -3.2393441 -3.2393441 -3.2139231 -3.2139231 -1.9854063 -1.9854063 -1.9847317 -1.9847317 -1.9823623 -1.9823623 -1.9804772 -1.9804772 -1.9788722 -1.9788722 -1.9785524 -1.9785524 -1.9770292 -1.9770292 -1.9757281 -1.9757281 -1.9745260 -1.9745260 -1.9730484 -1.9730484 -0.2025614 -0.2025614 -0.0829247 -0.0829247 0.2686373 0.2686373 0.3128799 0.3128799 0.4328545 0.4328545 0.4448830 0.4448830 0.5278387 0.5278387 0.5552586 0.5552586 0.6071029 0.6071029 0.6620377 0.6620377 0.7731921 0.7731921 0.8536002 0.8536002 0.9455226 0.9455226 1.1165665 1.1165665 1.1716165 1.1716165 1.3012813 1.3012813 1.3378856 1.3378856 1.5372094 1.5372094 1.5679385 1.5679385 1.7856234 1.7856234 1.8860923 1.8860923 1.9575283 1.9575283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35683 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249887 -5.7249887 -3.2480889 -3.2480889 -3.2393435 -3.2393435 -3.2139226 -3.2139226 -1.9854032 -1.9854032 -1.9847331 -1.9847331 -1.9823637 -1.9823637 -1.9804723 -1.9804723 -1.9788738 -1.9788738 -1.9785537 -1.9785537 -1.9770289 -1.9770289 -1.9757262 -1.9757262 -1.9745259 -1.9745259 -1.9730480 -1.9730480 -0.2022679 -0.2022679 -0.0825385 -0.0825385 0.2681717 0.2681717 0.3125045 0.3125045 0.4328560 0.4328560 0.4447449 0.4447449 0.5278719 0.5278719 0.5553318 0.5553318 0.6071467 0.6071467 0.6620478 0.6620478 0.7732915 0.7732915 0.8539417 0.8539417 0.9452690 0.9452690 1.1164953 1.1164953 1.1710526 1.1710526 1.3008841 1.3008841 1.3372127 1.3372127 1.5376207 1.5376207 1.5678218 1.5678218 1.7849265 1.7849265 1.8861590 1.8861590 1.9575704 1.9575704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35738 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249882 -5.7249882 -3.2480946 -3.2480946 -3.2393429 -3.2393429 -3.2139221 -3.2139221 -1.9854002 -1.9854002 -1.9847344 -1.9847344 -1.9823652 -1.9823652 -1.9804675 -1.9804675 -1.9788754 -1.9788754 -1.9785550 -1.9785550 -1.9770285 -1.9770285 -1.9757243 -1.9757243 -1.9745257 -1.9745257 -1.9730476 -1.9730476 -0.2019745 -0.2019745 -0.0821523 -0.0821523 0.2677063 0.2677063 0.3121269 0.3121269 0.4328595 0.4328595 0.4446073 0.4446073 0.5279053 0.5279053 0.5554047 0.5554047 0.6071909 0.6071909 0.6620586 0.6620586 0.7733916 0.7733916 0.8542832 0.8542832 0.9450137 0.9450137 1.1164267 1.1164267 1.1704905 1.1704905 1.3004864 1.3004864 1.3365406 1.3365406 1.5380326 1.5380326 1.5677081 1.5677081 1.7842302 1.7842302 1.8862193 1.8862193 1.9576147 1.9576147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35793 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249878 -5.7249878 -3.2481003 -3.2481003 -3.2393423 -3.2393423 -3.2139216 -3.2139216 -1.9853972 -1.9853972 -1.9847358 -1.9847358 -1.9823667 -1.9823667 -1.9804627 -1.9804627 -1.9788770 -1.9788770 -1.9785563 -1.9785563 -1.9770282 -1.9770282 -1.9757225 -1.9757225 -1.9745256 -1.9745256 -1.9730472 -1.9730472 -0.2016814 -0.2016814 -0.0817661 -0.0817661 0.2672412 0.2672412 0.3117471 0.3117471 0.4328652 0.4328652 0.4444702 0.4444702 0.5279390 0.5279390 0.5554773 0.5554773 0.6072355 0.6072355 0.6620700 0.6620700 0.7734922 0.7734922 0.8546246 0.8546246 0.9447568 0.9447568 1.1163606 1.1163606 1.1699301 1.1699301 1.3000881 1.3000881 1.3358695 1.3358695 1.5384450 1.5384450 1.5675973 1.5675973 1.7835343 1.7835343 1.8862733 1.8862733 1.9576612 1.9576612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35848 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249873 -5.7249873 -3.2481060 -3.2481060 -3.2393417 -3.2393417 -3.2139211 -3.2139211 -1.9853942 -1.9853942 -1.9847371 -1.9847371 -1.9823681 -1.9823681 -1.9804578 -1.9804578 -1.9788786 -1.9788786 -1.9785576 -1.9785576 -1.9770278 -1.9770278 -1.9757206 -1.9757206 -1.9745255 -1.9745255 -1.9730468 -1.9730468 -0.2013885 -0.2013885 -0.0813799 -0.0813799 0.2667763 0.2667763 0.3113652 0.3113652 0.4328730 0.4328730 0.4443335 0.4443335 0.5279729 0.5279729 0.5555497 0.5555497 0.6072806 0.6072806 0.6620821 0.6620821 0.7735934 0.7735934 0.8549659 0.8549659 0.9444983 0.9444983 1.1162970 1.1162970 1.1693715 1.1693715 1.2996893 1.2996893 1.3351993 1.3351993 1.5388579 1.5388579 1.5674895 1.5674895 1.7828390 1.7828390 1.8863209 1.8863209 1.9577102 1.9577102 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)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35903 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249869 -5.7249869 -3.2481120 -3.2481120 -3.2393411 -3.2393411 -3.2139210 -3.2139210 -1.9854008 -1.9854008 -1.9847596 -1.9847596 -1.9823755 -1.9823755 -1.9804585 -1.9804585 -1.9788940 -1.9788940 -1.9785613 -1.9785613 -1.9770331 -1.9770331 -1.9757366 -1.9757366 -1.9745290 -1.9745290 -1.9730638 -1.9730638 -0.2010958 -0.2010958 -0.0809939 -0.0809939 0.2663107 0.2663107 0.3109806 0.3109806 0.4328809 0.4328809 0.4441969 0.4441969 0.5280057 0.5280057 0.5556214 0.5556214 0.6073232 0.6073232 0.6620947 0.6620947 0.7736933 0.7736933 0.8553065 0.8553065 0.9442375 0.9442375 1.1162359 1.1162359 1.1688144 1.1688144 1.2992898 1.2992898 1.3345293 1.3345293 1.5392696 1.5392696 1.5673819 1.5673819 1.7821437 1.7821437 1.8863601 1.8863601 1.9577583 1.9577583 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 0.50000 0.35958 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249865 -5.7249865 -3.2481176 -3.2481176 -3.2393404 -3.2393404 -3.2139205 -3.2139205 -1.9853979 -1.9853979 -1.9847608 -1.9847608 -1.9823769 -1.9823769 -1.9804537 -1.9804537 -1.9788956 -1.9788956 -1.9785626 -1.9785626 -1.9770327 -1.9770327 -1.9757348 -1.9757348 -1.9745289 -1.9745289 -1.9730635 -1.9730635 -0.2008034 -0.2008034 -0.0806078 -0.0806078 0.2658464 0.2658464 0.3105945 0.3105945 0.4328927 0.4328927 0.4440612 0.4440612 0.5280401 0.5280401 0.5556932 0.5556932 0.6073692 0.6073692 0.6621081 0.6621081 0.7737956 0.7737956 0.8556477 0.8556477 0.9439757 0.9439757 1.1161774 1.1161774 1.1682593 1.1682593 1.2988900 1.2988900 1.3338610 1.3338610 1.5396834 1.5396834 1.5672800 1.5672800 1.7814494 1.7814494 1.8863945 1.8863945 1.9578127 1.9578127 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 0.50000 0.36013 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249860 -5.7249860 -3.2481232 -3.2481232 -3.2393398 -3.2393398 -3.2139200 -3.2139200 -1.9853950 -1.9853950 -1.9847621 -1.9847621 -1.9823784 -1.9823784 -1.9804489 -1.9804489 -1.9788972 -1.9788972 -1.9785639 -1.9785639 -1.9770324 -1.9770324 -1.9757329 -1.9757329 -1.9745287 -1.9745287 -1.9730631 -1.9730631 -0.2005112 -0.2005112 -0.0802216 -0.0802216 0.2653824 0.2653824 0.3102063 0.3102063 0.4329066 0.4329066 0.4439260 0.4439260 0.5280747 0.5280747 0.5557647 0.5557647 0.6074155 0.6074155 0.6621221 0.6621221 0.7738986 0.7738986 0.8559888 0.8559888 0.9437123 0.9437123 1.1161215 1.1161215 1.1677060 1.1677060 1.2984896 1.2984896 1.3331937 1.3331937 1.5400977 1.5400977 1.5671810 1.5671810 1.7807557 1.7807557 1.8864223 1.8864223 1.9578700 1.9578700 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 0.50000 0.36068 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249856 -5.7249856 -3.2481289 -3.2481289 -3.2393392 -3.2393392 -3.2139195 -3.2139195 -1.9853921 -1.9853921 -1.9847634 -1.9847634 -1.9823798 -1.9823798 -1.9804442 -1.9804442 -1.9788988 -1.9788988 -1.9785651 -1.9785651 -1.9770321 -1.9770321 -1.9757311 -1.9757311 -1.9745286 -1.9745286 -1.9730627 -1.9730627 -0.2002192 -0.2002192 -0.0798355 -0.0798355 0.2649188 0.2649188 0.3098161 0.3098161 0.4329224 0.4329224 0.4437912 0.4437912 0.5281095 0.5281095 0.5558359 0.5558359 0.6074623 0.6074623 0.6621366 0.6621366 0.7740022 0.7740022 0.8563298 0.8563298 0.9434473 0.9434473 1.1160680 1.1160680 1.1671544 1.1671544 1.2980887 1.2980887 1.3325274 1.3325274 1.5405125 1.5405125 1.5670850 1.5670850 1.7800625 1.7800625 1.8864435 1.8864435 1.9579304 1.9579304 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)) : 0.120 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 0.50000 0.36123 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249851 -5.7249851 -3.2481345 -3.2481345 -3.2393386 -3.2393386 -3.2139190 -3.2139190 -1.9853892 -1.9853892 -1.9847646 -1.9847646 -1.9823813 -1.9823813 -1.9804394 -1.9804394 -1.9789004 -1.9789004 -1.9785664 -1.9785664 -1.9770318 -1.9770318 -1.9757293 -1.9757293 -1.9745285 -1.9745285 -1.9730623 -1.9730623 -0.1999275 -0.1999275 -0.0794495 -0.0794495 0.2644554 0.2644554 0.3094240 0.3094240 0.4329402 0.4329402 0.4436570 0.4436570 0.5281445 0.5281445 0.5559068 0.5559068 0.6075095 0.6075095 0.6621518 0.6621518 0.7741063 0.7741063 0.8566706 0.8566706 0.9431807 0.9431807 1.1160171 1.1160171 1.1666047 1.1666047 1.2976872 1.2976872 1.3318621 1.3318621 1.5409276 1.5409276 1.5669918 1.5669918 1.7793698 1.7793698 1.8864579 1.8864579 1.9579939 1.9579939 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)) : 0.110 3947.402 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 0.50000 0.36178 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249847 -5.7249847 -3.2481401 -3.2481401 -3.2393380 -3.2393380 -3.2139185 -3.2139185 -1.9853863 -1.9853863 -1.9847659 -1.9847659 -1.9823827 -1.9823827 -1.9804347 -1.9804347 -1.9789019 -1.9789019 -1.9785677 -1.9785677 -1.9770314 -1.9770314 -1.9757275 -1.9757275 -1.9745284 -1.9745284 -1.9730620 -1.9730620 -0.1996361 -0.1996361 -0.0790635 -0.0790635 0.2639924 0.2639924 0.3090299 0.3090299 0.4329599 0.4329599 0.4435232 0.4435232 0.5281797 0.5281797 0.5559775 0.5559775 0.6075571 0.6075571 0.6621676 0.6621676 0.7742111 0.7742111 0.8570114 0.8570114 0.9429126 0.9429126 1.1159688 1.1159688 1.1660567 1.1660567 1.2972852 1.2972852 1.3311978 1.3311978 1.5413432 1.5413432 1.5669016 1.5669016 1.7786777 1.7786777 1.8864656 1.8864656 1.9580608 1.9580608 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 0.50000 0.36233 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249843 -5.7249843 -3.2481456 -3.2481456 -3.2393374 -3.2393374 -3.2139180 -3.2139180 -1.9853834 -1.9853834 -1.9847671 -1.9847671 -1.9823841 -1.9823841 -1.9804300 -1.9804300 -1.9789035 -1.9789035 -1.9785689 -1.9785689 -1.9770311 -1.9770311 -1.9757257 -1.9757257 -1.9745282 -1.9745282 -1.9730616 -1.9730616 -0.1993449 -0.1993449 -0.0786775 -0.0786775 0.2635298 0.2635298 0.3086339 0.3086339 0.4329816 0.4329816 0.4433899 0.4433899 0.5282151 0.5282151 0.5560479 0.5560479 0.6076051 0.6076051 0.6621840 0.6621840 0.7743164 0.7743164 0.8573520 0.8573520 0.9426429 0.9426429 1.1159229 1.1159229 1.1655105 1.1655105 1.2968827 1.2968827 1.3305345 1.3305345 1.5417592 1.5417592 1.5668144 1.5668144 1.7779862 1.7779862 1.8864664 1.8864664 1.9581311 1.9581311 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 0.50000 0.36289 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249838 -5.7249838 -3.2481512 -3.2481512 -3.2393368 -3.2393368 -3.2139175 -3.2139175 -1.9853806 -1.9853806 -1.9847684 -1.9847684 -1.9823855 -1.9823855 -1.9804253 -1.9804253 -1.9789050 -1.9789050 -1.9785702 -1.9785702 -1.9770308 -1.9770308 -1.9757239 -1.9757239 -1.9745281 -1.9745281 -1.9730612 -1.9730612 -0.1990539 -0.1990539 -0.0782916 -0.0782916 0.2630675 0.2630675 0.3082361 0.3082361 0.4330051 0.4330051 0.4432571 0.4432571 0.5282507 0.5282507 0.5561179 0.5561179 0.6076535 0.6076535 0.6622010 0.6622010 0.7744224 0.7744224 0.8576925 0.8576925 0.9423716 0.9423716 1.1158796 1.1158796 1.1649662 1.1649662 1.2964797 1.2964797 1.3298723 1.3298723 1.5421756 1.5421756 1.5667300 1.5667300 1.7772953 1.7772953 1.8864604 1.8864604 1.9582050 1.9582050 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 0.50000 0.36344 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249834 -5.7249834 -3.2481567 -3.2481567 -3.2393362 -3.2393362 -3.2139170 -3.2139170 -1.9853777 -1.9853777 -1.9847696 -1.9847696 -1.9823870 -1.9823870 -1.9804206 -1.9804206 -1.9789066 -1.9789066 -1.9785714 -1.9785714 -1.9770305 -1.9770305 -1.9757221 -1.9757221 -1.9745280 -1.9745280 -1.9730609 -1.9730609 -0.1987633 -0.1987633 -0.0779058 -0.0779058 0.2626057 0.2626057 0.3078364 0.3078364 0.4330304 0.4330304 0.4431249 0.4431249 0.5282864 0.5282864 0.5561877 0.5561877 0.6077023 0.6077023 0.6622186 0.6622186 0.7745289 0.7745289 0.8580328 0.8580328 0.9420988 0.9420988 1.1158388 1.1158388 1.1644236 1.1644236 1.2960762 1.2960762 1.3292111 1.3292111 1.5425924 1.5425924 1.5666485 1.5666485 1.7766049 1.7766049 1.8864476 1.8864476 1.9582826 1.9582826 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)) : 0.110 3947.402 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 0.50000 0.36399 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249830 -5.7249830 -3.2481623 -3.2481623 -3.2393356 -3.2393356 -3.2139165 -3.2139165 -1.9853749 -1.9853749 -1.9847708 -1.9847708 -1.9823884 -1.9823884 -1.9804160 -1.9804160 -1.9789081 -1.9789081 -1.9785727 -1.9785727 -1.9770301 -1.9770301 -1.9757203 -1.9757203 -1.9745278 -1.9745278 -1.9730605 -1.9730605 -0.1984729 -0.1984729 -0.0775200 -0.0775200 0.2621442 0.2621442 0.3074350 0.3074350 0.4330576 0.4330576 0.4429931 0.4429931 0.5283223 0.5283223 0.5562572 0.5562572 0.6077516 0.6077516 0.6622367 0.6622367 0.7746360 0.7746360 0.8583730 0.8583730 0.9418245 0.9418245 1.1158005 1.1158005 1.1638829 1.1638829 1.2956721 1.2956721 1.3285510 1.3285510 1.5430096 1.5430096 1.5665700 1.5665700 1.7759151 1.7759151 1.8864278 1.8864278 1.9583640 1.9583640 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 0.50000 0.36454 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249825 -5.7249825 -3.2481678 -3.2481678 -3.2393350 -3.2393350 -3.2139160 -3.2139160 -1.9853721 -1.9853721 -1.9847720 -1.9847720 -1.9823898 -1.9823898 -1.9804113 -1.9804113 -1.9789097 -1.9789097 -1.9785739 -1.9785739 -1.9770298 -1.9770298 -1.9757186 -1.9757186 -1.9745277 -1.9745277 -1.9730601 -1.9730601 -0.1981829 -0.1981829 -0.0771343 -0.0771343 0.2616831 0.2616831 0.3070318 0.3070318 0.4330866 0.4330866 0.4428618 0.4428618 0.5283584 0.5283584 0.5563264 0.5563264 0.6078012 0.6078012 0.6622554 0.6622554 0.7747437 0.7747437 0.8587129 0.8587129 0.9415487 0.9415487 1.1157647 1.1157647 1.1633440 1.1633440 1.2952676 1.2952676 1.3278920 1.3278920 1.5434272 1.5434272 1.5664943 1.5664943 1.7752259 1.7752259 1.8864012 1.8864012 1.9584493 1.9584493 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)) : 0.110 3947.402 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 0.50000 0.36509 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249821 -5.7249821 -3.2481732 -3.2481732 -3.2393344 -3.2393344 -3.2139155 -3.2139155 -1.9853693 -1.9853693 -1.9847732 -1.9847732 -1.9823912 -1.9823912 -1.9804067 -1.9804067 -1.9789112 -1.9789112 -1.9785752 -1.9785752 -1.9770295 -1.9770295 -1.9757168 -1.9757168 -1.9745276 -1.9745276 -1.9730597 -1.9730597 -0.1978931 -0.1978931 -0.0767487 -0.0767487 0.2612225 0.2612225 0.3066268 0.3066268 0.4331173 0.4331173 0.4427310 0.4427310 0.5283946 0.5283946 0.5563953 0.5563953 0.6078512 0.6078512 0.6622746 0.6622746 0.7748520 0.7748520 0.8590527 0.8590527 0.9412714 0.9412714 1.1157314 1.1157314 1.1628069 1.1628069 1.2948625 1.2948625 1.3272340 1.3272340 1.5438451 1.5438451 1.5664216 1.5664216 1.7745372 1.7745372 1.8863676 1.8863676 1.9585386 1.9585386 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 0.50000 0.36564 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249817 -5.7249817 -3.2481787 -3.2481787 -3.2393338 -3.2393338 -3.2139150 -3.2139150 -1.9853665 -1.9853665 -1.9847744 -1.9847744 -1.9823926 -1.9823926 -1.9804021 -1.9804021 -1.9789127 -1.9789127 -1.9785764 -1.9785764 -1.9770292 -1.9770292 -1.9757150 -1.9757150 -1.9745274 -1.9745274 -1.9730594 -1.9730594 -0.1976036 -0.1976036 -0.0763631 -0.0763631 0.2607623 0.2607623 0.3062202 0.3062202 0.4331498 0.4331498 0.4426008 0.4426008 0.5284310 0.5284310 0.5564639 0.5564639 0.6079017 0.6079017 0.6622944 0.6622944 0.7749608 0.7749608 0.8593924 0.8593924 0.9409926 0.9409926 1.1157005 1.1157005 1.1622716 1.1622716 1.2944569 1.2944569 1.3265772 1.3265772 1.5442633 1.5442633 1.5663517 1.5663517 1.7738492 1.7738492 1.8863270 1.8863270 1.9586321 1.9586321 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)) : 0.110 3947.402 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 0.50000 0.36619 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249812 -5.7249812 -3.2481842 -3.2481842 -3.2393332 -3.2393332 -3.2139145 -3.2139145 -1.9853638 -1.9853638 -1.9847755 -1.9847755 -1.9823940 -1.9823940 -1.9803975 -1.9803975 -1.9789142 -1.9789142 -1.9785776 -1.9785776 -1.9770289 -1.9770289 -1.9757132 -1.9757132 -1.9745273 -1.9745273 -1.9730590 -1.9730590 -0.1973144 -0.1973144 -0.0759777 -0.0759777 0.2603026 0.2603026 0.3058120 0.3058120 0.4331840 0.4331840 0.4424710 0.4424710 0.5284675 0.5284675 0.5565322 0.5565322 0.6079525 0.6079525 0.6623148 0.6623148 0.7750703 0.7750703 0.8597318 0.8597318 0.9407123 0.9407123 1.1156722 1.1156722 1.1617382 1.1617382 1.2940508 1.2940508 1.3259214 1.3259214 1.5446819 1.5446819 1.5662848 1.5662848 1.7731618 1.7731618 1.8862795 1.8862795 1.9587297 1.9587297 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)) : 0.110 3947.402 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 0.50000 0.36674 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249808 -5.7249808 -3.2481896 -3.2481896 -3.2393326 -3.2393326 -3.2139140 -3.2139140 -1.9853610 -1.9853610 -1.9847767 -1.9847767 -1.9823954 -1.9823954 -1.9803929 -1.9803929 -1.9789158 -1.9789158 -1.9785788 -1.9785788 -1.9770286 -1.9770286 -1.9757115 -1.9757115 -1.9745272 -1.9745272 -1.9730586 -1.9730586 -0.1970255 -0.1970255 -0.0755924 -0.0755924 0.2598434 0.2598434 0.3054021 0.3054021 0.4332199 0.4332199 0.4423418 0.4423418 0.5285041 0.5285041 0.5566003 0.5566003 0.6080037 0.6080037 0.6623356 0.6623356 0.7751803 0.7751803 0.8600710 0.8600710 0.9404306 0.9404306 1.1156464 1.1156464 1.1612067 1.1612067 1.2936443 1.2936443 1.3252668 1.3252668 1.5451008 1.5451008 1.5662206 1.5662206 1.7724750 1.7724750 1.8862250 1.8862250 1.9588316 1.9588316 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)) : 0.110 3947.402 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 0.50000 0.36729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249804 -5.7249804 -3.2481950 -3.2481950 -3.2393320 -3.2393320 -3.2139135 -3.2139135 -1.9853583 -1.9853583 -1.9847778 -1.9847778 -1.9823968 -1.9823968 -1.9803883 -1.9803883 -1.9789173 -1.9789173 -1.9785801 -1.9785801 -1.9770282 -1.9770282 -1.9757097 -1.9757097 -1.9745270 -1.9745270 -1.9730582 -1.9730582 -0.1967370 -0.1967370 -0.0752071 -0.0752071 0.2593846 0.2593846 0.3049906 0.3049906 0.4332575 0.4332575 0.4422131 0.4422131 0.5285408 0.5285408 0.5566680 0.5566680 0.6080552 0.6080552 0.6623570 0.6623570 0.7752910 0.7752910 0.8604100 0.8604100 0.9401474 0.9401474 1.1156230 1.1156230 1.1606770 1.1606770 1.2932372 1.2932372 1.3246133 1.3246133 1.5455200 1.5455200 1.5661594 1.5661594 1.7717888 1.7717888 1.8861636 1.8861636 1.9589378 1.9589378 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)) : 0.120 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 0.50000 0.36784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249800 -5.7249800 -3.2482004 -3.2482004 -3.2393314 -3.2393314 -3.2139130 -3.2139130 -1.9853556 -1.9853556 -1.9847790 -1.9847790 -1.9823982 -1.9823982 -1.9803838 -1.9803838 -1.9789188 -1.9789188 -1.9785813 -1.9785813 -1.9770279 -1.9770279 -1.9757079 -1.9757079 -1.9745269 -1.9745269 -1.9730579 -1.9730579 -0.1964487 -0.1964487 -0.0748220 -0.0748220 0.2589263 0.2589263 0.3045777 0.3045777 0.4332966 0.4332966 0.4420848 0.4420848 0.5285777 0.5285777 0.5567354 0.5567354 0.6081072 0.6081072 0.6623789 0.6623789 0.7754022 0.7754022 0.8607487 0.8607487 0.9398628 0.9398628 1.1156022 1.1156022 1.1601492 1.1601492 1.2928296 1.2928296 1.3239610 1.3239610 1.5459396 1.5459396 1.5661010 1.5661010 1.7711033 1.7711033 1.8860952 1.8860952 1.9590485 1.9590485 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 0.50000 0.36839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249796 -5.7249796 -3.2482058 -3.2482058 -3.2393308 -3.2393308 -3.2139125 -3.2139125 -1.9853529 -1.9853529 -1.9847801 -1.9847801 -1.9823995 -1.9823995 -1.9803792 -1.9803792 -1.9789202 -1.9789202 -1.9785825 -1.9785825 -1.9770276 -1.9770276 -1.9757062 -1.9757062 -1.9745268 -1.9745268 -1.9730575 -1.9730575 -0.1961608 -0.1961608 -0.0744370 -0.0744370 0.2584685 0.2584685 0.3041632 0.3041632 0.4333375 0.4333375 0.4419571 0.4419571 0.5286146 0.5286146 0.5568025 0.5568025 0.6081596 0.6081596 0.6624013 0.6624013 0.7755140 0.7755140 0.8610873 0.8610873 0.9395768 0.9395768 1.1155837 1.1155837 1.1596232 1.1596232 1.2924216 1.2924216 1.3233098 1.3233098 1.5463594 1.5463594 1.5660455 1.5660455 1.7704184 1.7704184 1.8860198 1.8860198 1.9591637 1.9591637 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)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.36894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249791 -5.7249791 -3.2482112 -3.2482112 -3.2393302 -3.2393302 -3.2139120 -3.2139120 -1.9853502 -1.9853502 -1.9847813 -1.9847813 -1.9824009 -1.9824009 -1.9803747 -1.9803747 -1.9789217 -1.9789217 -1.9785837 -1.9785837 -1.9770273 -1.9770273 -1.9757044 -1.9757044 -1.9745266 -1.9745266 -1.9730571 -1.9730571 -0.1958732 -0.1958732 -0.0740522 -0.0740522 0.2580113 0.2580113 0.3037472 0.3037472 0.4333798 0.4333798 0.4418300 0.4418300 0.5286517 0.5286517 0.5568694 0.5568694 0.6082123 0.6082123 0.6624242 0.6624242 0.7756263 0.7756263 0.8614255 0.8614255 0.9392894 0.9392894 1.1155678 1.1155678 1.1590991 1.1590991 1.2920131 1.2920131 1.3226598 1.3226598 1.5467795 1.5467795 1.5659929 1.5659929 1.7697341 1.7697341 1.8859375 1.8859375 1.9592835 1.9592835 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)) : 0.040 8141.517 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 0.50000 0.36949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249787 -5.7249787 -3.2482166 -3.2482166 -3.2393296 -3.2393296 -3.2139115 -3.2139115 -1.9853475 -1.9853475 -1.9847824 -1.9847824 -1.9824023 -1.9824023 -1.9803702 -1.9803702 -1.9789232 -1.9789232 -1.9785849 -1.9785849 -1.9770270 -1.9770270 -1.9757027 -1.9757027 -1.9745265 -1.9745265 -1.9730568 -1.9730568 -0.1955860 -0.1955860 -0.0736675 -0.0736675 0.2575545 0.2575545 0.3033298 0.3033298 0.4334238 0.4334238 0.4417033 0.4417033 0.5286888 0.5286888 0.5569359 0.5569359 0.6082654 0.6082654 0.6624476 0.6624476 0.7757393 0.7757393 0.8617636 0.8617636 0.9390006 0.9390006 1.1155543 1.1155543 1.1585769 1.1585769 1.2916041 1.2916041 1.3220109 1.3220109 1.5471998 1.5471998 1.5659431 1.5659431 1.7690504 1.7690504 1.8858482 1.8858482 1.9594079 1.9594079 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)) : 0.110 3947.402 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 0.50000 0.37004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249783 -5.7249783 -3.2482219 -3.2482219 -3.2393291 -3.2393291 -3.2139111 -3.2139111 -1.9853448 -1.9853448 -1.9847835 -1.9847835 -1.9824036 -1.9824036 -1.9803657 -1.9803657 -1.9789247 -1.9789247 -1.9785861 -1.9785861 -1.9770267 -1.9770267 -1.9757010 -1.9757010 -1.9745264 -1.9745264 -1.9730564 -1.9730564 -0.1952991 -0.1952991 -0.0732829 -0.0732829 0.2570984 0.2570984 0.3029110 0.3029110 0.4334693 0.4334693 0.4415772 0.4415772 0.5287261 0.5287261 0.5570021 0.5570021 0.6083188 0.6083188 0.6624715 0.6624715 0.7758528 0.7758528 0.8621013 0.8621013 0.9387104 0.9387104 1.1155433 1.1155433 1.1580566 1.1580566 1.2911946 1.2911946 1.3213633 1.3213633 1.5476204 1.5476204 1.5658961 1.5658961 1.7683674 1.7683674 1.8857521 1.8857521 1.9595369 1.9595369 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)) : 0.110 3947.402 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 0.50000 0.37059 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249779 -5.7249779 -3.2482272 -3.2482272 -3.2393285 -3.2393285 -3.2139106 -3.2139106 -1.9853422 -1.9853422 -1.9847846 -1.9847846 -1.9824050 -1.9824050 -1.9803612 -1.9803612 -1.9789261 -1.9789261 -1.9785873 -1.9785873 -1.9770264 -1.9770264 -1.9756992 -1.9756992 -1.9745262 -1.9745262 -1.9730560 -1.9730560 -0.1950126 -0.1950126 -0.0728985 -0.0728985 0.2566428 0.2566428 0.3024909 0.3024909 0.4335163 0.4335163 0.4414516 0.4414516 0.5287634 0.5287634 0.5570680 0.5570680 0.6083726 0.6083726 0.6624959 0.6624959 0.7759669 0.7759669 0.8624388 0.8624388 0.9384189 0.9384189 1.1155347 1.1155347 1.1575382 1.1575382 1.2907847 1.2907847 1.3207168 1.3207168 1.5480413 1.5480413 1.5658519 1.5658519 1.7676851 1.7676851 1.8856490 1.8856490 1.9596707 1.9596707 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)) : 0.040 8141.517 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 0.50000 0.37115 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249775 -5.7249775 -3.2482325 -3.2482325 -3.2393279 -3.2393279 -3.2139101 -3.2139101 -1.9853396 -1.9853396 -1.9847857 -1.9847857 -1.9824063 -1.9824063 -1.9803568 -1.9803568 -1.9789276 -1.9789276 -1.9785885 -1.9785885 -1.9770260 -1.9770260 -1.9756975 -1.9756975 -1.9745261 -1.9745261 -1.9730556 -1.9730556 -0.1947264 -0.1947264 -0.0725142 -0.0725142 0.2561877 0.2561877 0.3020694 0.3020694 0.4335648 0.4335648 0.4413265 0.4413265 0.5288008 0.5288008 0.5571337 0.5571337 0.6084268 0.6084268 0.6625208 0.6625208 0.7760816 0.7760816 0.8627760 0.8627760 0.9381260 0.9381260 1.1155285 1.1155285 1.1570217 1.1570217 1.2903743 1.2903743 1.3200716 1.3200716 1.5484624 1.5484624 1.5658106 1.5658106 1.7670034 1.7670034 1.8855391 1.8855391 1.9598092 1.9598092 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)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37170 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249770 -5.7249770 -3.2482378 -3.2482378 -3.2393273 -3.2393273 -3.2139096 -3.2139096 -1.9853369 -1.9853369 -1.9847867 -1.9847867 -1.9824077 -1.9824077 -1.9803523 -1.9803523 -1.9789290 -1.9789290 -1.9785897 -1.9785897 -1.9770257 -1.9770257 -1.9756958 -1.9756958 -1.9745260 -1.9745260 -1.9730553 -1.9730553 -0.1944406 -0.1944406 -0.0721301 -0.0721301 0.2557333 0.2557333 0.3016466 0.3016466 0.4336147 0.4336147 0.4412019 0.4412019 0.5288382 0.5288382 0.5571990 0.5571990 0.6084813 0.6084813 0.6625461 0.6625461 0.7761969 0.7761969 0.8631129 0.8631129 0.9378318 0.9378318 1.1155247 1.1155247 1.1565071 1.1565071 1.2899635 1.2899635 1.3194276 1.3194276 1.5488837 1.5488837 1.5657721 1.5657721 1.7663224 1.7663224 1.8854223 1.8854223 1.9599525 1.9599525 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)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37225 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249766 -5.7249766 -3.2482431 -3.2482431 -3.2393268 -3.2393268 -3.2139091 -3.2139091 -1.9853343 -1.9853343 -1.9847878 -1.9847878 -1.9824090 -1.9824090 -1.9803479 -1.9803479 -1.9789305 -1.9789305 -1.9785909 -1.9785909 -1.9770254 -1.9770254 -1.9756940 -1.9756940 -1.9745258 -1.9745258 -1.9730549 -1.9730549 -0.1941551 -0.1941551 -0.0717462 -0.0717462 0.2552794 0.2552794 0.3012226 0.3012226 0.4336661 0.4336661 0.4410779 0.4410779 0.5288757 0.5288757 0.5572640 0.5572640 0.6085362 0.6085362 0.6625718 0.6625718 0.7763128 0.7763128 0.8634494 0.8634494 0.9375363 0.9375363 1.1155234 1.1155234 1.1559944 1.1559944 1.2895522 1.2895522 1.3187848 1.3187848 1.5493053 1.5493053 1.5657365 1.5657365 1.7656420 1.7656420 1.8852987 1.8852987 1.9601007 1.9601007 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)) : 0.120 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 0.50000 0.37280 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249762 -5.7249762 -3.2482483 -3.2482483 -3.2393262 -3.2393262 -3.2139087 -3.2139087 -1.9853318 -1.9853318 -1.9847888 -1.9847888 -1.9824104 -1.9824104 -1.9803435 -1.9803435 -1.9789319 -1.9789319 -1.9785921 -1.9785921 -1.9770251 -1.9770251 -1.9756923 -1.9756923 -1.9745257 -1.9745257 -1.9730545 -1.9730545 -0.1938700 -0.1938700 -0.0713624 -0.0713624 0.2548262 0.2548262 0.3007973 0.3007973 0.4337188 0.4337188 0.4409544 0.4409544 0.5289133 0.5289133 0.5573287 0.5573287 0.6085915 0.6085915 0.6625981 0.6625981 0.7764292 0.7764292 0.8637857 0.8637857 0.9372395 0.9372395 1.1155245 1.1155245 1.1554837 1.1554837 1.2891405 1.2891405 1.3181433 1.3181433 1.5497270 1.5497270 1.5657036 1.5657036 1.7649623 1.7649623 1.8851684 1.8851684 1.9602536 1.9602536 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)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37335 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249758 -5.7249758 -3.2482535 -3.2482535 -3.2393256 -3.2393256 -3.2139082 -3.2139082 -1.9853292 -1.9853292 -1.9847899 -1.9847899 -1.9824117 -1.9824117 -1.9803391 -1.9803391 -1.9789334 -1.9789334 -1.9785932 -1.9785932 -1.9770248 -1.9770248 -1.9756906 -1.9756906 -1.9745256 -1.9745256 -1.9730542 -1.9730542 -0.1935854 -0.1935854 -0.0709788 -0.0709788 0.2543736 0.2543736 0.3003709 0.3003709 0.4337730 0.4337730 0.4408314 0.4408314 0.5289509 0.5289509 0.5573931 0.5573931 0.6086470 0.6086470 0.6626247 0.6626247 0.7765462 0.7765462 0.8641216 0.8641216 0.9369414 0.9369414 1.1155280 1.1155280 1.1549749 1.1549749 1.2887283 1.2887283 1.3175030 1.3175030 1.5501490 1.5501490 1.5656735 1.5656735 1.7642833 1.7642833 1.8850314 1.8850314 1.9604115 1.9604115 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)) : 0.110 3947.402 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 0.50000 0.37390 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249754 -5.7249754 -3.2482587 -3.2482587 -3.2393250 -3.2393250 -3.2139077 -3.2139077 -1.9853266 -1.9853266 -1.9847909 -1.9847909 -1.9824130 -1.9824130 -1.9803347 -1.9803347 -1.9789348 -1.9789348 -1.9785944 -1.9785944 -1.9770245 -1.9770245 -1.9756889 -1.9756889 -1.9745254 -1.9745254 -1.9730538 -1.9730538 -0.1933011 -0.1933011 -0.0705955 -0.0705955 0.2539216 0.2539216 0.2999433 0.2999433 0.4338285 0.4338285 0.4407090 0.4407090 0.5289886 0.5289886 0.5574572 0.5574572 0.6087030 0.6087030 0.6626518 0.6626518 0.7766637 0.7766637 0.8644572 0.8644572 0.9366421 0.9366421 1.1155339 1.1155339 1.1544680 1.1544680 1.2883157 1.2883157 1.3168640 1.3168640 1.5505711 1.5505711 1.5656462 1.5656462 1.7636050 1.7636050 1.8848877 1.8848877 1.9605742 1.9605742 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)) : 0.110 3947.402 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 0.50000 0.37445 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249750 -5.7249750 -3.2482639 -3.2482639 -3.2393245 -3.2393245 -3.2139072 -3.2139072 -1.9853241 -1.9853241 -1.9847919 -1.9847919 -1.9824143 -1.9824143 -1.9803303 -1.9803303 -1.9789362 -1.9789362 -1.9785956 -1.9785956 -1.9770242 -1.9770242 -1.9756872 -1.9756872 -1.9745253 -1.9745253 -1.9730534 -1.9730534 -0.1930172 -0.1930172 -0.0702123 -0.0702123 0.2534703 0.2534703 0.2995146 0.2995146 0.4338854 0.4338854 0.4405870 0.4405870 0.5290263 0.5290263 0.5575210 0.5575210 0.6087592 0.6087592 0.6626793 0.6626793 0.7767819 0.7767819 0.8647925 0.8647925 0.9363414 0.9363414 1.1155422 1.1155422 1.1539630 1.1539630 1.2879027 1.2879027 1.3162263 1.3162263 1.5509934 1.5509934 1.5656217 1.5656217 1.7629274 1.7629274 1.8847374 1.8847374 1.9607419 1.9607419 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 0.50000 0.37500 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249746 -5.7249746 -3.2482691 -3.2482691 -3.2393239 -3.2393239 -3.2139068 -3.2139068 -1.9853216 -1.9853216 -1.9847930 -1.9847930 -1.9824157 -1.9824157 -1.9803260 -1.9803260 -1.9789376 -1.9789376 -1.9785967 -1.9785967 -1.9770239 -1.9770239 -1.9756855 -1.9756855 -1.9745252 -1.9745252 -1.9730530 -1.9730530 -0.1927336 -0.1927336 -0.0698293 -0.0698293 0.2530197 0.2530197 0.2990848 0.2990848 0.4339435 0.4339435 0.4404657 0.4404657 0.5290640 0.5290640 0.5575845 0.5575845 0.6088158 0.6088158 0.6627073 0.6627073 0.7769006 0.7769006 0.8651274 0.8651274 0.9360396 0.9360396 1.1155528 1.1155528 1.1534600 1.1534600 1.2874892 1.2874892 1.3155899 1.3155899 1.5514158 1.5514158 1.5656000 1.5656000 1.7622505 1.7622505 1.8845805 1.8845805 1.9609144 1.9609144 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)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37555 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249742 -5.7249742 -3.2482743 -3.2482743 -3.2393233 -3.2393233 -3.2139063 -3.2139063 -1.9853191 -1.9853191 -1.9847940 -1.9847940 -1.9824170 -1.9824170 -1.9803216 -1.9803216 -1.9789390 -1.9789390 -1.9785979 -1.9785979 -1.9770236 -1.9770236 -1.9756838 -1.9756838 -1.9745250 -1.9745250 -1.9730527 -1.9730527 -0.1924506 -0.1924506 -0.0694466 -0.0694466 0.2525697 0.2525697 0.2986539 0.2986539 0.4340030 0.4340030 0.4403448 0.4403448 0.5291018 0.5291018 0.5576477 0.5576477 0.6088727 0.6088727 0.6627357 0.6627357 0.7770199 0.7770199 0.8654619 0.8654619 0.9357365 0.9357365 1.1155659 1.1155659 1.1529589 1.1529589 1.2870754 1.2870754 1.3149548 1.3149548 1.5518384 1.5518384 1.5655810 1.5655810 1.7615743 1.7615743 1.8844171 1.8844171 1.9610918 1.9610918 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 0.50000 0.37610 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249738 -5.7249738 -3.2482794 -3.2482794 -3.2393228 -3.2393228 -3.2139058 -3.2139058 -1.9853166 -1.9853166 -1.9847950 -1.9847950 -1.9824183 -1.9824183 -1.9803173 -1.9803173 -1.9789404 -1.9789404 -1.9785990 -1.9785990 -1.9770233 -1.9770233 -1.9756821 -1.9756821 -1.9745249 -1.9745249 -1.9730523 -1.9730523 -0.1921679 -0.1921679 -0.0690641 -0.0690641 0.2521205 0.2521205 0.2982221 0.2982221 0.4340637 0.4340637 0.4402245 0.4402245 0.5291395 0.5291395 0.5577106 0.5577106 0.6089300 0.6089300 0.6627644 0.6627644 0.7771397 0.7771397 0.8657961 0.8657961 0.9354323 0.9354323 1.1155813 1.1155813 1.1524598 1.1524598 1.2866611 1.2866611 1.3143210 1.3143210 1.5522612 1.5522612 1.5655648 1.5655648 1.7608989 1.7608989 1.8842473 1.8842473 1.9612742 1.9612742 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)) : 0.110 3947.402 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 0.50000 0.37665 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249734 -5.7249734 -3.2482845 -3.2482845 -3.2393222 -3.2393222 -3.2139054 -3.2139054 -1.9853141 -1.9853141 -1.9847959 -1.9847959 -1.9824196 -1.9824196 -1.9803130 -1.9803130 -1.9789418 -1.9789418 -1.9786002 -1.9786002 -1.9770229 -1.9770229 -1.9756804 -1.9756804 -1.9745248 -1.9745248 -1.9730519 -1.9730519 -0.1918856 -0.1918856 -0.0686818 -0.0686818 0.2516719 0.2516719 0.2977892 0.2977892 0.4341256 0.4341256 0.4401047 0.4401047 0.5291773 0.5291773 0.5577732 0.5577732 0.6089876 0.6089876 0.6627936 0.6627936 0.7772601 0.7772601 0.8661298 0.8661298 0.9351268 0.9351268 1.1155990 1.1155990 1.1519627 1.1519627 1.2862464 1.2862464 1.3136885 1.3136885 1.5526840 1.5526840 1.5655514 1.5655514 1.7602241 1.7602241 1.8840711 1.8840711 1.9614614 1.9614614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37720 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249729 -5.7249729 -3.2482880 -3.2482880 -3.2393214 -3.2393214 -3.2139038 -3.2139038 -1.9853097 -1.9853097 -1.9847775 -1.9847775 -1.9824118 -1.9824118 -1.9803052 -1.9803052 -1.9789223 -1.9789223 -1.9785663 -1.9785663 -1.9770174 -1.9770174 -1.9756779 -1.9756779 -1.9745195 -1.9745195 -1.9730426 -1.9730426 -0.1916038 -0.1916038 -0.0682993 -0.0682993 0.2512262 0.2512262 0.2973563 0.2973563 0.4341911 0.4341911 0.4399864 0.4399864 0.5292198 0.5292198 0.5578371 0.5578371 0.6090536 0.6090536 0.6628247 0.6628247 0.7773826 0.7773826 0.8664689 0.8664689 0.9348202 0.9348202 1.1156193 1.1156193 1.1514684 1.1514684 1.2858318 1.2858318 1.3130584 1.3130584 1.5531070 1.5531070 1.5655431 1.5655431 1.7595510 1.7595510 1.8838929 1.8838929 1.9616585 1.9616585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37775 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249725 -5.7249725 -3.2482931 -3.2482931 -3.2393208 -3.2393208 -3.2139034 -3.2139034 -1.9853073 -1.9853073 -1.9847785 -1.9847785 -1.9824132 -1.9824132 -1.9803009 -1.9803009 -1.9789238 -1.9789238 -1.9785675 -1.9785675 -1.9770171 -1.9770171 -1.9756762 -1.9756762 -1.9745194 -1.9745194 -1.9730422 -1.9730422 -0.1913224 -0.1913224 -0.0679175 -0.0679175 0.2507791 0.2507791 0.2969215 0.2969215 0.4342554 0.4342554 0.4398677 0.4398677 0.5292576 0.5292576 0.5578990 0.5578990 0.6091117 0.6091117 0.6628547 0.6628547 0.7775042 0.7775042 0.8668018 0.8668018 0.9345125 0.9345125 1.1156417 1.1156417 1.1509752 1.1509752 1.2854163 1.2854163 1.3124286 1.3124286 1.5535301 1.5535301 1.5655351 1.5655351 1.7588777 1.7588777 1.8837041 1.8837041 1.9618555 1.9618555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37830 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249721 -5.7249721 -3.2482982 -3.2482982 -3.2393203 -3.2393203 -3.2139029 -3.2139029 -1.9853048 -1.9853048 -1.9847794 -1.9847794 -1.9824145 -1.9824145 -1.9802967 -1.9802967 -1.9789252 -1.9789252 -1.9785687 -1.9785687 -1.9770168 -1.9770168 -1.9756746 -1.9756746 -1.9745192 -1.9745192 -1.9730419 -1.9730419 -0.1910414 -0.1910414 -0.0675360 -0.0675360 0.2503327 0.2503327 0.2964859 0.2964859 0.4343209 0.4343209 0.4397496 0.4397496 0.5292954 0.5292954 0.5579607 0.5579607 0.6091702 0.6091702 0.6628850 0.6628850 0.7776263 0.7776263 0.8671344 0.8671344 0.9342035 0.9342035 1.1156665 1.1156665 1.1504840 1.1504840 1.2850005 1.2850005 1.3118002 1.3118002 1.5539532 1.5539532 1.5655298 1.5655298 1.7582051 1.7582051 1.8835090 1.8835090 1.9620574 1.9620574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37885 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249717 -5.7249717 -3.2483033 -3.2483033 -3.2393197 -3.2393197 -3.2139024 -3.2139024 -1.9853024 -1.9853024 -1.9847804 -1.9847804 -1.9824158 -1.9824158 -1.9802924 -1.9802924 -1.9789266 -1.9789266 -1.9785698 -1.9785698 -1.9770165 -1.9770165 -1.9756729 -1.9756729 -1.9745191 -1.9745191 -1.9730415 -1.9730415 -0.1907609 -0.1907609 -0.0671547 -0.0671547 0.2498871 0.2498871 0.2960495 0.2960495 0.4343875 0.4343875 0.4396320 0.4396320 0.5293332 0.5293332 0.5580220 0.5580220 0.6092290 0.6092290 0.6629157 0.6629157 0.7777489 0.7777489 0.8674665 0.8674665 0.9338935 0.9338935 1.1156936 1.1156936 1.1499948 1.1499948 1.2845843 1.2845843 1.3111731 1.3111731 1.5543765 1.5543765 1.5655273 1.5655273 1.7575332 1.7575332 1.8833079 1.8833079 1.9622642 1.9622642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37941 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249713 -5.7249713 -3.2483083 -3.2483083 -3.2393192 -3.2393192 -3.2139020 -3.2139020 -1.9853000 -1.9853000 -1.9847814 -1.9847814 -1.9824170 -1.9824170 -1.9802882 -1.9802882 -1.9789280 -1.9789280 -1.9785710 -1.9785710 -1.9770163 -1.9770163 -1.9756712 -1.9756712 -1.9745190 -1.9745190 -1.9730412 -1.9730412 -0.1904808 -0.1904808 -0.0667737 -0.0667737 0.2494423 0.2494423 0.2956122 0.2956122 0.4344553 0.4344553 0.4395149 0.4395149 0.5293710 0.5293710 0.5580831 0.5580831 0.6092881 0.6092881 0.6629468 0.6629468 0.7778722 0.7778722 0.8677981 0.8677981 0.9335823 0.9335823 1.1157230 1.1157230 1.1495076 1.1495076 1.2841677 1.2841677 1.3105475 1.3105475 1.5547998 1.5547998 1.5655275 1.5655275 1.7568622 1.7568622 1.8831008 1.8831008 1.9624757 1.9624757 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)) : 0.120 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 0.50000 0.37996 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249710 -5.7249710 -3.2483147 -3.2483147 -3.2393188 -3.2393188 -3.2139017 -3.2139017 -1.9853196 -1.9853196 -1.9847987 -1.9847987 -1.9824234 -1.9824234 -1.9803006 -1.9803006 -1.9789406 -1.9789406 -1.9785778 -1.9785778 -1.9770170 -1.9770170 -1.9756700 -1.9756700 -1.9745229 -1.9745229 -1.9730467 -1.9730467 -0.1902014 -0.1902014 -0.0663933 -0.0663933 0.2489972 0.2489972 0.2951737 0.2951737 0.4345241 0.4345241 0.4393958 0.4393958 0.5294049 0.5294049 0.5581437 0.5581437 0.6093460 0.6093460 0.6629676 0.6629676 0.7779958 0.7779958 0.8681243 0.8681243 0.9332692 0.9332692 1.1157545 1.1157545 1.1490216 1.1490216 1.2837493 1.2837493 1.3099218 1.3099218 1.5552230 1.5552230 1.5655303 1.5655303 1.7561911 1.7561911 1.8828827 1.8828827 1.9626872 1.9626872 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 0.50000 0.38051 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249706 -5.7249706 -3.2483197 -3.2483197 -3.2393183 -3.2393183 -3.2139012 -3.2139012 -1.9853174 -1.9853174 -1.9847996 -1.9847996 -1.9824247 -1.9824247 -1.9802964 -1.9802964 -1.9789420 -1.9789420 -1.9785790 -1.9785790 -1.9770167 -1.9770167 -1.9756684 -1.9756684 -1.9745228 -1.9745228 -1.9730464 -1.9730464 -0.1899223 -0.1899223 -0.0660129 -0.0660129 0.2485539 0.2485539 0.2947348 0.2947348 0.4345940 0.4345940 0.4392798 0.4392798 0.5294427 0.5294427 0.5582041 0.5582041 0.6094057 0.6094057 0.6629994 0.6629994 0.7781202 0.7781202 0.8684550 0.8684550 0.9329559 0.9329559 1.1157885 1.1157885 1.1485383 1.1485383 1.2833320 1.2833320 1.3092990 1.3092990 1.5556464 1.5556464 1.5655359 1.5655359 1.7555216 1.7555216 1.8826637 1.8826637 1.9629083 1.9629083 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 0.50000 0.38106 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249702 -5.7249702 -3.2483247 -3.2483247 -3.2393177 -3.2393177 -3.2139008 -3.2139008 -1.9853151 -1.9853151 -1.9848005 -1.9848005 -1.9824260 -1.9824260 -1.9802923 -1.9802923 -1.9789434 -1.9789434 -1.9785801 -1.9785801 -1.9770165 -1.9770165 -1.9756667 -1.9756667 -1.9745227 -1.9745227 -1.9730460 -1.9730460 -0.1896436 -0.1896436 -0.0656327 -0.0656327 0.2481115 0.2481115 0.2942953 0.2942953 0.4346650 0.4346650 0.4391644 0.4391644 0.5294804 0.5294804 0.5582642 0.5582642 0.6094656 0.6094656 0.6630315 0.6630315 0.7782451 0.7782451 0.8687853 0.8687853 0.9326415 0.9326415 1.1158248 1.1158248 1.1480571 1.1480571 1.2829144 1.2829144 1.3086775 1.3086775 1.5560699 1.5560699 1.5655442 1.5655442 1.7548528 1.7548528 1.8824389 1.8824389 1.9631341 1.9631341 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 0.50000 0.38161 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249698 -5.7249698 -3.2483296 -3.2483296 -3.2393172 -3.2393172 -3.2139003 -3.2139003 -1.9853129 -1.9853129 -1.9848013 -1.9848013 -1.9824273 -1.9824273 -1.9802881 -1.9802881 -1.9789448 -1.9789448 -1.9785813 -1.9785813 -1.9770162 -1.9770162 -1.9756651 -1.9756651 -1.9745226 -1.9745226 -1.9730457 -1.9730457 -0.1893654 -0.1893654 -0.0652529 -0.0652529 0.2476699 0.2476699 0.2938551 0.2938551 0.4347369 0.4347369 0.4390495 0.4390495 0.5295181 0.5295181 0.5583239 0.5583239 0.6095259 0.6095259 0.6630639 0.6630639 0.7783706 0.7783706 0.8691151 0.8691151 0.9323261 0.9323261 1.1158633 1.1158633 1.1475780 1.1475780 1.2824964 1.2824964 1.3080575 1.3080575 1.5564934 1.5564934 1.5655552 1.5655552 1.7541847 1.7541847 1.8822084 1.8822084 1.9633647 1.9633647 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)) : 0.110 3947.402 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 0.50000 0.38216 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249694 -5.7249694 -3.2483346 -3.2483346 -3.2393166 -3.2393166 -3.2138999 -3.2138999 -1.9853107 -1.9853107 -1.9848022 -1.9848022 -1.9824286 -1.9824286 -1.9802839 -1.9802839 -1.9789462 -1.9789462 -1.9785824 -1.9785824 -1.9770159 -1.9770159 -1.9756634 -1.9756634 -1.9745225 -1.9745225 -1.9730454 -1.9730454 -0.1890877 -0.1890877 -0.0648734 -0.0648734 0.2472291 0.2472291 0.2934142 0.2934142 0.4348099 0.4348099 0.4389351 0.4389351 0.5295557 0.5295557 0.5583834 0.5583834 0.6095864 0.6095864 0.6630967 0.6630967 0.7784966 0.7784966 0.8694444 0.8694444 0.9320096 0.9320096 1.1159041 1.1159041 1.1471008 1.1471008 1.2820781 1.2820781 1.3074390 1.3074390 1.5569169 1.5569169 1.5655688 1.5655688 1.7535174 1.7535174 1.8819722 1.8819722 1.9635999 1.9635999 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)) : 0.040 8141.517 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 0.50000 0.38271 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249691 -5.7249691 -3.2483395 -3.2483395 -3.2393161 -3.2393161 -3.2138994 -3.2138994 -1.9853086 -1.9853086 -1.9848030 -1.9848030 -1.9824298 -1.9824298 -1.9802798 -1.9802798 -1.9789475 -1.9789475 -1.9785836 -1.9785836 -1.9770156 -1.9770156 -1.9756618 -1.9756618 -1.9745224 -1.9745224 -1.9730451 -1.9730451 -0.1888105 -0.1888105 -0.0644942 -0.0644942 0.2467892 0.2467892 0.2929727 0.2929727 0.4348839 0.4348839 0.4388213 0.4388213 0.5295933 0.5295933 0.5584426 0.5584426 0.6096472 0.6096472 0.6631298 0.6631298 0.7786231 0.7786231 0.8697732 0.8697732 0.9316922 0.9316922 1.1159471 1.1159471 1.1466257 1.1466257 1.2816595 1.2816595 1.3068218 1.3068218 1.5573404 1.5573404 1.5655851 1.5655851 1.7528510 1.7528510 1.8817306 1.8817306 1.9638397 1.9638397 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)) : 0.110 3947.402 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 0.50000 0.38326 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249687 -5.7249687 -3.2483444 -3.2483444 -3.2393156 -3.2393156 -3.2138990 -3.2138990 -1.9853064 -1.9853064 -1.9848039 -1.9848039 -1.9824311 -1.9824311 -1.9802757 -1.9802757 -1.9789489 -1.9789489 -1.9785847 -1.9785847 -1.9770153 -1.9770153 -1.9756602 -1.9756602 -1.9745223 -1.9745223 -1.9730448 -1.9730448 -0.1885339 -0.1885339 -0.0641154 -0.0641154 0.2463502 0.2463502 0.2925305 0.2925305 0.4349588 0.4349588 0.4387080 0.4387080 0.5296309 0.5296309 0.5585014 0.5585014 0.6097083 0.6097083 0.6631632 0.6631632 0.7787503 0.7787503 0.8701015 0.8701015 0.9313738 0.9313738 1.1159924 1.1159924 1.1461526 1.1461526 1.2812405 1.2812405 1.3062062 1.3062062 1.5577639 1.5577639 1.5656041 1.5656041 1.7521853 1.7521853 1.8814835 1.8814835 1.9640840 1.9640840 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 0.50000 0.38381 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249683 -5.7249683 -3.2483493 -3.2483493 -3.2393150 -3.2393150 -3.2138986 -3.2138986 -1.9853043 -1.9853043 -1.9848047 -1.9848047 -1.9824324 -1.9824324 -1.9802716 -1.9802716 -1.9789503 -1.9789503 -1.9785858 -1.9785858 -1.9770151 -1.9770151 -1.9756585 -1.9756585 -1.9745222 -1.9745222 -1.9730444 -1.9730444 -0.1882577 -0.1882577 -0.0637369 -0.0637369 0.2459120 0.2459120 0.2920879 0.2920879 0.4350347 0.4350347 0.4385953 0.4385953 0.5296684 0.5296684 0.5585600 0.5585600 0.6097697 0.6097697 0.6631969 0.6631969 0.7788779 0.7788779 0.8704293 0.8704293 0.9310544 0.9310544 1.1160399 1.1160399 1.1456816 1.1456816 1.2808213 1.2808213 1.3055920 1.3055920 1.5581873 1.5581873 1.5656257 1.5656257 1.7515204 1.7515204 1.8812310 1.8812310 1.9643329 1.9643329 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 0.50000 0.38436 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249679 -5.7249679 -3.2483542 -3.2483542 -3.2393145 -3.2393145 -3.2138981 -3.2138981 -1.9853022 -1.9853022 -1.9848055 -1.9848055 -1.9824336 -1.9824336 -1.9802675 -1.9802675 -1.9789516 -1.9789516 -1.9785870 -1.9785870 -1.9770148 -1.9770148 -1.9756569 -1.9756569 -1.9745221 -1.9745221 -1.9730441 -1.9730441 -0.1879820 -0.1879820 -0.0633587 -0.0633587 0.2454747 0.2454747 0.2916447 0.2916447 0.4351114 0.4351114 0.4384831 0.4384831 0.5297058 0.5297058 0.5586182 0.5586182 0.6098313 0.6098313 0.6632310 0.6632310 0.7790062 0.7790062 0.8707566 0.8707566 0.9307340 0.9307340 1.1160896 1.1160896 1.1452126 1.1452126 1.2804017 1.2804017 1.3049794 1.3049794 1.5586108 1.5586108 1.5656500 1.5656500 1.7508563 1.7508563 1.8809733 1.8809733 1.9645863 1.9645863 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)) : 0.040 8141.517 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 0.50000 0.38491 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249675 -5.7249675 -3.2483590 -3.2483590 -3.2393140 -3.2393140 -3.2138977 -3.2138977 -1.9853000 -1.9853000 -1.9848063 -1.9848063 -1.9824349 -1.9824349 -1.9802635 -1.9802635 -1.9789530 -1.9789530 -1.9785881 -1.9785881 -1.9770145 -1.9770145 -1.9756553 -1.9756553 -1.9745220 -1.9745220 -1.9730438 -1.9730438 -0.1877068 -0.1877068 -0.0629809 -0.0629809 0.2450384 0.2450384 0.2912010 0.2912010 0.4351891 0.4351891 0.4383715 0.4383715 0.5297432 0.5297432 0.5586761 0.5586761 0.6098931 0.6098931 0.6632653 0.6632653 0.7791349 0.7791349 0.8710833 0.8710833 0.9304128 0.9304128 1.1161415 1.1161415 1.1447457 1.1447457 1.2799819 1.2799819 1.3043682 1.3043682 1.5590342 1.5590342 1.5656768 1.5656768 1.7501930 1.7501930 1.8807104 1.8807104 1.9648441 1.9648441 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)) : 0.110 3947.402 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 0.50000 0.38546 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249672 -5.7249672 -3.2483638 -3.2483638 -3.2393135 -3.2393135 -3.2138973 -3.2138973 -1.9852980 -1.9852980 -1.9848070 -1.9848070 -1.9824361 -1.9824361 -1.9802594 -1.9802594 -1.9789543 -1.9789543 -1.9785892 -1.9785892 -1.9770142 -1.9770142 -1.9756537 -1.9756537 -1.9745218 -1.9745218 -1.9730435 -1.9730435 -0.1874322 -0.1874322 -0.0626035 -0.0626035 0.2446029 0.2446029 0.2907568 0.2907568 0.4352677 0.4352677 0.4382605 0.4382605 0.5297806 0.5297806 0.5587337 0.5587337 0.6099552 0.6099552 0.6632999 0.6632999 0.7792642 0.7792642 0.8714095 0.8714095 0.9300906 0.9300906 1.1161957 1.1161957 1.1442808 1.1442808 1.2795618 1.2795618 1.3037585 1.3037585 1.5594575 1.5594575 1.5657063 1.5657063 1.7495305 1.7495305 1.8804424 1.8804424 1.9651063 1.9651063 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)) : 0.040 8141.517 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 0.50000 0.38601 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249668 -5.7249668 -3.2483686 -3.2483686 -3.2393129 -3.2393129 -3.2138968 -3.2138968 -1.9852959 -1.9852959 -1.9848078 -1.9848078 -1.9824374 -1.9824374 -1.9802554 -1.9802554 -1.9789556 -1.9789556 -1.9785903 -1.9785903 -1.9770140 -1.9770140 -1.9756521 -1.9756521 -1.9745217 -1.9745217 -1.9730432 -1.9730432 -0.1871581 -0.1871581 -0.0622265 -0.0622265 0.2441684 0.2441684 0.2903122 0.2903122 0.4353470 0.4353470 0.4381499 0.4381499 0.5298178 0.5298178 0.5587910 0.5587910 0.6100176 0.6100176 0.6633348 0.6633348 0.7793941 0.7793941 0.8717351 0.8717351 0.9297675 0.9297675 1.1162520 1.1162520 1.1438180 1.1438180 1.2791414 1.2791414 1.3031504 1.3031504 1.5598808 1.5598808 1.5657385 1.5657385 1.7488688 1.7488688 1.8801695 1.8801695 1.9653729 1.9653729 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)) : 0.110 3947.402 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 0.50000 0.38656 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249664 -5.7249664 -3.2483734 -3.2483734 -3.2393124 -3.2393124 -3.2138964 -3.2138964 -1.9852939 -1.9852939 -1.9848085 -1.9848085 -1.9824386 -1.9824386 -1.9802514 -1.9802514 -1.9789570 -1.9789570 -1.9785915 -1.9785915 -1.9770137 -1.9770137 -1.9756505 -1.9756505 -1.9745216 -1.9745216 -1.9730428 -1.9730428 -0.1868846 -0.1868846 -0.0618498 -0.0618498 0.2437348 0.2437348 0.2898672 0.2898672 0.4354273 0.4354273 0.4380400 0.4380400 0.5298550 0.5298550 0.5588479 0.5588479 0.6100802 0.6100802 0.6633700 0.6633700 0.7795245 0.7795245 0.8720601 0.8720601 0.9294435 0.9294435 1.1163104 1.1163104 1.1433573 1.1433573 1.2787207 1.2787207 1.3025437 1.3025437 1.5603040 1.5603040 1.5657732 1.5657732 1.7482079 1.7482079 1.8798917 1.8798917 1.9656437 1.9656437 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)) : 0.040 8141.517 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 0.50000 0.38711 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249660 -5.7249660 -3.2483782 -3.2483782 -3.2393119 -3.2393119 -3.2138960 -3.2138960 -1.9852918 -1.9852918 -1.9848093 -1.9848093 -1.9824399 -1.9824399 -1.9802474 -1.9802474 -1.9789583 -1.9789583 -1.9785926 -1.9785926 -1.9770134 -1.9770134 -1.9756489 -1.9756489 -1.9745215 -1.9745215 -1.9730425 -1.9730425 -0.1866116 -0.1866116 -0.0614735 -0.0614735 0.2433022 0.2433022 0.2894218 0.2894218 0.4355083 0.4355083 0.4379306 0.4379306 0.5298922 0.5298922 0.5589046 0.5589046 0.6101430 0.6101430 0.6634055 0.6634055 0.7796554 0.7796554 0.8723846 0.8723846 0.9291187 0.9291187 1.1163711 1.1163711 1.1428987 1.1428987 1.2782998 1.2782998 1.3019387 1.3019387 1.5607271 1.5607271 1.5658105 1.5658105 1.7475479 1.7475479 1.8796090 1.8796090 1.9659187 1.9659187 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)) : 0.010 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 0.50000 0.38767 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249657 -5.7249657 -3.2483830 -3.2483830 -3.2393122 -3.2393122 -3.2138960 -3.2138960 -1.9853082 -1.9853082 -1.9848124 -1.9848124 -1.9824460 -1.9824460 -1.9802545 -1.9802545 -1.9789741 -1.9789741 -1.9785940 -1.9785940 -1.9770183 -1.9770183 -1.9756738 -1.9756738 -1.9745250 -1.9745250 -1.9730681 -1.9730681 -0.1863392 -0.1863392 -0.0610977 -0.0610977 0.2428705 0.2428705 0.2889758 0.2889758 0.4355888 0.4355888 0.4378214 0.4378214 0.5299292 0.5299292 0.5589566 0.5589566 0.6102060 0.6102060 0.6634383 0.6634383 0.7797855 0.7797855 0.8727080 0.8727080 0.9287923 0.9287923 1.1164329 1.1164329 1.1424415 1.1424415 1.2778786 1.2778786 1.3013349 1.3013349 1.5611495 1.5611495 1.5658504 1.5658504 1.7468838 1.7468838 1.8793175 1.8793175 1.9661914 1.9661914 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)) : 0.110 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 0.50000 0.38822 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249653 -5.7249653 -3.2483877 -3.2483877 -3.2393117 -3.2393117 -3.2138956 -3.2138956 -1.9853062 -1.9853062 -1.9848132 -1.9848132 -1.9824472 -1.9824472 -1.9802506 -1.9802506 -1.9789754 -1.9789754 -1.9785951 -1.9785951 -1.9770181 -1.9770181 -1.9756722 -1.9756722 -1.9745249 -1.9745249 -1.9730678 -1.9730678 -0.1860674 -0.1860674 -0.0607222 -0.0607222 0.2424398 0.2424398 0.2885298 0.2885298 0.4356714 0.4356714 0.4377131 0.4377131 0.5299661 0.5299661 0.5590127 0.5590127 0.6102693 0.6102693 0.6634743 0.6634743 0.7799175 0.7799175 0.8730313 0.8730313 0.9284658 0.9284658 1.1164978 1.1164978 1.1419870 1.1419870 1.2774572 1.2774572 1.3007329 1.3007329 1.5615723 1.5615723 1.5658928 1.5658928 1.7462254 1.7462254 1.8790255 1.8790255 1.9664747 1.9664747 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 0.50000 0.38877 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249650 -5.7249650 -3.2483924 -3.2483924 -3.2393111 -3.2393111 -3.2138951 -3.2138951 -1.9853042 -1.9853042 -1.9848139 -1.9848139 -1.9824484 -1.9824484 -1.9802466 -1.9802466 -1.9789767 -1.9789767 -1.9785962 -1.9785962 -1.9770178 -1.9770178 -1.9756707 -1.9756707 -1.9745248 -1.9745248 -1.9730675 -1.9730675 -0.1857961 -0.1857961 -0.0603472 -0.0603472 0.2420101 0.2420101 0.2880835 0.2880835 0.4357547 0.4357547 0.4376053 0.4376053 0.5300030 0.5300030 0.5590684 0.5590684 0.6103328 0.6103328 0.6635105 0.6635105 0.7800500 0.7800500 0.8733540 0.8733540 0.9281385 0.9281385 1.1165649 1.1165649 1.1415347 1.1415347 1.2770356 1.2770356 1.3001326 1.3001326 1.5619951 1.5619951 1.5659379 1.5659379 1.7455679 1.7455679 1.8787290 1.8787290 1.9667621 1.9667621 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 0.50000 0.38932 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249646 -5.7249646 -3.2483971 -3.2483971 -3.2393106 -3.2393106 -3.2138947 -3.2138947 -1.9853023 -1.9853023 -1.9848146 -1.9848146 -1.9824496 -1.9824496 -1.9802427 -1.9802427 -1.9789780 -1.9789780 -1.9785973 -1.9785973 -1.9770175 -1.9770175 -1.9756692 -1.9756692 -1.9745247 -1.9745247 -1.9730672 -1.9730672 -0.1855253 -0.1855253 -0.0599726 -0.0599726 0.2415814 0.2415814 0.2876369 0.2876369 0.4358388 0.4358388 0.4374981 0.4374981 0.5300398 0.5300398 0.5591238 0.5591238 0.6103965 0.6103965 0.6635470 0.6635470 0.7801831 0.7801831 0.8736760 0.8736760 0.9278104 0.9278104 1.1166340 1.1166340 1.1410844 1.1410844 1.2766137 1.2766137 1.2995338 1.2995338 1.5624177 1.5624177 1.5659855 1.5659855 1.7449113 1.7449113 1.8784281 1.8784281 1.9670535 1.9670535 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 0.50000 0.38987 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249642 -5.7249642 -3.2484018 -3.2484018 -3.2393101 -3.2393101 -3.2138943 -3.2138943 -1.9853003 -1.9853003 -1.9848153 -1.9848153 -1.9824508 -1.9824508 -1.9802388 -1.9802388 -1.9789793 -1.9789793 -1.9785984 -1.9785984 -1.9770172 -1.9770172 -1.9756676 -1.9756676 -1.9745246 -1.9745246 -1.9730669 -1.9730669 -0.1852552 -0.1852552 -0.0595985 -0.0595985 0.2411538 0.2411538 0.2871901 0.2871901 0.4359235 0.4359235 0.4373915 0.4373915 0.5300765 0.5300765 0.5591788 0.5591788 0.6104605 0.6104605 0.6635837 0.6635837 0.7803167 0.7803167 0.8739974 0.8739974 0.9274815 0.9274815 1.1167053 1.1167053 1.1406363 1.1406363 1.2761916 1.2761916 1.2989366 1.2989366 1.5628402 1.5628402 1.5660356 1.5660356 1.7442555 1.7442555 1.8781229 1.8781229 1.9673489 1.9673489 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)) : 0.040 8284.347 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 0.50000 0.39042 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249639 -5.7249639 -3.2484065 -3.2484065 -3.2393096 -3.2393096 -3.2138939 -3.2138939 -1.9852984 -1.9852984 -1.9848161 -1.9848161 -1.9824520 -1.9824520 -1.9802349 -1.9802349 -1.9789805 -1.9789805 -1.9785994 -1.9785994 -1.9770170 -1.9770170 -1.9756661 -1.9756661 -1.9745245 -1.9745245 -1.9730666 -1.9730666 -0.1849856 -0.1849856 -0.0592248 -0.0592248 0.2407272 0.2407272 0.2867431 0.2867431 0.4360090 0.4360090 0.4372854 0.4372854 0.5301132 0.5301132 0.5592336 0.5592336 0.6105247 0.6105247 0.6636206 0.6636206 0.7804508 0.7804508 0.8743182 0.8743182 0.9271519 0.9271519 1.1167786 1.1167786 1.1401902 1.1401902 1.2757694 1.2757694 1.2983411 1.2983411 1.5632625 1.5632625 1.5660883 1.5660883 1.7436005 1.7436005 1.8778135 1.8778135 1.9676482 1.9676482 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 0.50000 0.39097 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249635 -5.7249635 -3.2484111 -3.2484111 -3.2393091 -3.2393091 -3.2138934 -3.2138934 -1.9852965 -1.9852965 -1.9848167 -1.9848167 -1.9824532 -1.9824532 -1.9802310 -1.9802310 -1.9789818 -1.9789818 -1.9786005 -1.9786005 -1.9770167 -1.9770167 -1.9756646 -1.9756646 -1.9745244 -1.9745244 -1.9730663 -1.9730663 -0.1847167 -0.1847167 -0.0588515 -0.0588515 0.2403016 0.2403016 0.2862960 0.2862960 0.4360951 0.4360951 0.4371798 0.4371798 0.5301497 0.5301497 0.5592881 0.5592881 0.6105890 0.6105890 0.6636578 0.6636578 0.7805855 0.7805855 0.8746383 0.8746383 0.9268215 0.9268215 1.1168540 1.1168540 1.1397463 1.1397463 1.2753469 1.2753469 1.2977472 1.2977472 1.5636846 1.5636846 1.5661435 1.5661435 1.7429465 1.7429465 1.8774999 1.8774999 1.9679512 1.9679512 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39152 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249631 -5.7249631 -3.2484157 -3.2484157 -3.2393086 -3.2393086 -3.2138930 -3.2138930 -1.9852946 -1.9852946 -1.9848174 -1.9848174 -1.9824544 -1.9824544 -1.9802272 -1.9802272 -1.9789830 -1.9789830 -1.9786016 -1.9786016 -1.9770164 -1.9770164 -1.9756631 -1.9756631 -1.9745243 -1.9745243 -1.9730660 -1.9730660 -0.1844484 -0.1844484 -0.0584788 -0.0584788 0.2398771 0.2398771 0.2858487 0.2858487 0.4361819 0.4361819 0.4370748 0.4370748 0.5301861 0.5301861 0.5593422 0.5593422 0.6106536 0.6106536 0.6636951 0.6636951 0.7807207 0.7807207 0.8749577 0.8749577 0.9264904 0.9264904 1.1169315 1.1169315 1.1393045 1.1393045 1.2749243 1.2749243 1.2971549 1.2971549 1.5641066 1.5641066 1.5662012 1.5662012 1.7422933 1.7422933 1.8771823 1.8771823 1.9682581 1.9682581 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)) : 0.110 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 0.50000 0.39207 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249628 -5.7249628 -3.2484203 -3.2484203 -3.2393081 -3.2393081 -3.2138926 -3.2138926 -1.9852927 -1.9852927 -1.9848181 -1.9848181 -1.9824555 -1.9824555 -1.9802234 -1.9802234 -1.9789843 -1.9789843 -1.9786026 -1.9786026 -1.9770162 -1.9770162 -1.9756615 -1.9756615 -1.9745241 -1.9745241 -1.9730657 -1.9730657 -0.1841806 -0.1841806 -0.0581065 -0.0581065 0.2394537 0.2394537 0.2854013 0.2854013 0.4362693 0.4362693 0.4369704 0.4369704 0.5302224 0.5302224 0.5593960 0.5593960 0.6107184 0.6107184 0.6637327 0.6637327 0.7808563 0.7808563 0.8752765 0.8752765 0.9261586 0.9261586 1.1170110 1.1170110 1.1388648 1.1388648 1.2745015 1.2745015 1.2965643 1.2965643 1.5645283 1.5645283 1.5662615 1.5662615 1.7416410 1.7416410 1.8768608 1.8768608 1.9685687 1.9685687 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)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39262 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249624 -5.7249624 -3.2484249 -3.2484249 -3.2393076 -3.2393076 -3.2138922 -3.2138922 -1.9852909 -1.9852909 -1.9848187 -1.9848187 -1.9824567 -1.9824567 -1.9802195 -1.9802195 -1.9789855 -1.9789855 -1.9786037 -1.9786037 -1.9770159 -1.9770159 -1.9756600 -1.9756600 -1.9745240 -1.9745240 -1.9730654 -1.9730654 -0.1839135 -0.1839135 -0.0577347 -0.0577347 0.2390314 0.2390314 0.2849539 0.2849539 0.4363573 0.4363573 0.4368665 0.4368665 0.5302586 0.5302586 0.5594495 0.5594495 0.6107833 0.6107833 0.6637705 0.6637705 0.7809926 0.7809926 0.8755945 0.8755945 0.9258262 0.9258262 1.1170926 1.1170926 1.1384273 1.1384273 1.2740785 1.2740785 1.2959753 1.2959753 1.5649499 1.5649499 1.5663242 1.5663242 1.7409895 1.7409895 1.8765354 1.8765354 1.9688829 1.9688829 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 0.50000 0.39317 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249621 -5.7249621 -3.2484294 -3.2484294 -3.2393071 -3.2393071 -3.2138918 -3.2138918 -1.9852890 -1.9852890 -1.9848194 -1.9848194 -1.9824578 -1.9824578 -1.9802157 -1.9802157 -1.9789867 -1.9789867 -1.9786047 -1.9786047 -1.9770156 -1.9770156 -1.9756585 -1.9756585 -1.9745239 -1.9745239 -1.9730651 -1.9730651 -0.1836471 -0.1836471 -0.0573634 -0.0573634 0.2386101 0.2386101 0.2845064 0.2845064 0.4364459 0.4364459 0.4367631 0.4367631 0.5302947 0.5302947 0.5595027 0.5595027 0.6108485 0.6108485 0.6638086 0.6638086 0.7811293 0.7811293 0.8759119 0.8759119 0.9254931 0.9254931 1.1171762 1.1171762 1.1379919 1.1379919 1.2736554 1.2736554 1.2953881 1.2953881 1.5653712 1.5653712 1.5663895 1.5663895 1.7403390 1.7403390 1.8762062 1.8762062 1.9692008 1.9692008 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) : 0.0 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)) : 0.110 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 0.50000 0.39372 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249617 -5.7249617 -3.2484340 -3.2484340 -3.2393066 -3.2393066 -3.2138914 -3.2138914 -1.9852872 -1.9852872 -1.9848200 -1.9848200 -1.9824590 -1.9824590 -1.9802120 -1.9802120 -1.9789880 -1.9789880 -1.9786058 -1.9786058 -1.9770154 -1.9770154 -1.9756570 -1.9756570 -1.9745238 -1.9745238 -1.9730648 -1.9730648 -0.1833812 -0.1833812 -0.0569927 -0.0569927 0.2381900 0.2381900 0.2840588 0.2840588 0.4365350 0.4365350 0.4366604 0.4366604 0.5303306 0.5303306 0.5595556 0.5595556 0.6109138 0.6109138 0.6638468 0.6638468 0.7812665 0.7812665 0.8762286 0.8762286 0.9251593 0.9251593 1.1172618 1.1172618 1.1375586 1.1375586 1.2732321 1.2732321 1.2948025 1.2948025 1.5657923 1.5657923 1.5664572 1.5664572 1.7396894 1.7396894 1.8758734 1.8758734 1.9695221 1.9695221 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)) : 0.040 8284.347 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 0.50000 0.39427 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249614 -5.7249614 -3.2484385 -3.2484385 -3.2393061 -3.2393061 -3.2138910 -3.2138910 -1.9852854 -1.9852854 -1.9848206 -1.9848206 -1.9824601 -1.9824601 -1.9802082 -1.9802082 -1.9789892 -1.9789892 -1.9786068 -1.9786068 -1.9770151 -1.9770151 -1.9756555 -1.9756555 -1.9745237 -1.9745237 -1.9730645 -1.9730645 -0.1831160 -0.1831160 -0.0566224 -0.0566224 0.2377710 0.2377710 0.2836113 0.2836113 0.4365581 0.4365581 0.4366248 0.4366248 0.5303665 0.5303665 0.5596081 0.5596081 0.6109792 0.6109792 0.6638852 0.6638852 0.7814043 0.7814043 0.8765446 0.8765446 0.9248249 0.9248249 1.1173494 1.1173494 1.1371275 1.1371275 1.2728087 1.2728087 1.2942186 1.2942186 1.5662131 1.5662131 1.5665273 1.5665273 1.7390406 1.7390406 1.8755371 1.8755371 1.9698470 1.9698470 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.39482 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249610 -5.7249610 -3.2484430 -3.2484430 -3.2393056 -3.2393056 -3.2138906 -3.2138906 -1.9852836 -1.9852836 -1.9848212 -1.9848212 -1.9824613 -1.9824613 -1.9802044 -1.9802044 -1.9789904 -1.9789904 -1.9786079 -1.9786079 -1.9770148 -1.9770148 -1.9756541 -1.9756541 -1.9745236 -1.9745236 -1.9730642 -1.9730642 -0.1828515 -0.1828515 -0.0562527 -0.0562527 0.2373531 0.2373531 0.2831639 0.2831639 0.4364564 0.4364564 0.4367150 0.4367150 0.5304022 0.5304022 0.5596604 0.5596604 0.6110449 0.6110449 0.6639237 0.6639237 0.7815425 0.7815425 0.8768598 0.8768598 0.9244900 0.9244900 1.1174390 1.1174390 1.1366986 1.1366986 1.2723852 1.2723852 1.2936364 1.2936364 1.5666000 1.5666000 1.5666336 1.5666336 1.7383928 1.7383928 1.8751972 1.8751972 1.9701753 1.9701753 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 0.50000 0.39537 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249607 -5.7249607 -3.2484475 -3.2484475 -3.2393051 -3.2393051 -3.2138902 -3.2138902 -1.9852818 -1.9852818 -1.9848218 -1.9848218 -1.9824624 -1.9824624 -1.9802007 -1.9802007 -1.9789916 -1.9789916 -1.9786089 -1.9786089 -1.9770146 -1.9770146 -1.9756526 -1.9756526 -1.9745235 -1.9745235 -1.9730639 -1.9730639 -0.1825876 -0.1825876 -0.0558835 -0.0558835 0.2369364 0.2369364 0.2827165 0.2827165 0.4363553 0.4363553 0.4368058 0.4368058 0.5304378 0.5304378 0.5597123 0.5597123 0.6111107 0.6111107 0.6639625 0.6639625 0.7816813 0.7816813 0.8771743 0.8771743 0.9241544 0.9241544 1.1175306 1.1175306 1.1362718 1.1362718 1.2719615 1.2719615 1.2930560 1.2930560 1.5666751 1.5666751 1.5670539 1.5670539 1.7377459 1.7377459 1.8748540 1.8748540 1.9705069 1.9705069 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)) : 0.110 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 0.50000 0.39593 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249603 -5.7249603 -3.2484519 -3.2484519 -3.2393047 -3.2393047 -3.2138898 -3.2138898 -1.9852801 -1.9852801 -1.9848224 -1.9848224 -1.9824635 -1.9824635 -1.9801970 -1.9801970 -1.9789928 -1.9789928 -1.9786099 -1.9786099 -1.9770143 -1.9770143 -1.9756511 -1.9756511 -1.9745234 -1.9745234 -1.9730636 -1.9730636 -0.1823244 -0.1823244 -0.0555149 -0.0555149 0.2365209 0.2365209 0.2822692 0.2822692 0.4362548 0.4362548 0.4368971 0.4368971 0.5304733 0.5304733 0.5597639 0.5597639 0.6111767 0.6111767 0.6640014 0.6640014 0.7818205 0.7818205 0.8774880 0.8774880 0.9238183 0.9238183 1.1176241 1.1176241 1.1358472 1.1358472 1.2715378 1.2715378 1.2924772 1.2924772 1.5667526 1.5667526 1.5674739 1.5674739 1.7370999 1.7370999 1.8745074 1.8745074 1.9708418 1.9708418 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)) : 0.010 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 0.50000 0.39648 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249600 -5.7249600 -3.2484564 -3.2484564 -3.2393042 -3.2393042 -3.2138894 -3.2138894 -1.9852784 -1.9852784 -1.9848230 -1.9848230 -1.9824647 -1.9824647 -1.9801933 -1.9801933 -1.9789940 -1.9789940 -1.9786109 -1.9786109 -1.9770140 -1.9770140 -1.9756496 -1.9756496 -1.9745233 -1.9745233 -1.9730633 -1.9730633 -0.1820618 -0.1820618 -0.0551469 -0.0551469 0.2361065 0.2361065 0.2818220 0.2818220 0.4361547 0.4361547 0.4369888 0.4369888 0.5305087 0.5305087 0.5598152 0.5598152 0.6112428 0.6112428 0.6640405 0.6640405 0.7819603 0.7819603 0.8778010 0.8778010 0.9234816 0.9234816 1.1177196 1.1177196 1.1354247 1.1354247 1.2711139 1.2711139 1.2919003 1.2919003 1.5668326 1.5668326 1.5678936 1.5678936 1.7364548 1.7364548 1.8741577 1.8741577 1.9711800 1.9711800 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 0.50000 0.39703 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249596 -5.7249596 -3.2484608 -3.2484608 -3.2393037 -3.2393037 -3.2138890 -3.2138890 -1.9852766 -1.9852766 -1.9848235 -1.9848235 -1.9824658 -1.9824658 -1.9801896 -1.9801896 -1.9789951 -1.9789951 -1.9786120 -1.9786120 -1.9770138 -1.9770138 -1.9756482 -1.9756482 -1.9745232 -1.9745232 -1.9730630 -1.9730630 -0.1818000 -0.1818000 -0.0547794 -0.0547794 0.2356933 0.2356933 0.2813750 0.2813750 0.4360553 0.4360553 0.4370811 0.4370811 0.5305439 0.5305439 0.5598662 0.5598662 0.6113091 0.6113091 0.6640798 0.6640798 0.7821006 0.7821006 0.8781132 0.8781132 0.9231444 0.9231444 1.1178170 1.1178170 1.1350045 1.1350045 1.2706900 1.2706900 1.2913251 1.2913251 1.5669149 1.5669149 1.5683130 1.5683130 1.7358107 1.7358107 1.8738049 1.8738049 1.9715214 1.9715214 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 0.50000 0.39758 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249593 -5.7249593 -3.2484652 -3.2484652 -3.2393032 -3.2393032 -3.2138886 -3.2138886 -1.9852750 -1.9852750 -1.9848241 -1.9848241 -1.9824669 -1.9824669 -1.9801860 -1.9801860 -1.9789963 -1.9789963 -1.9786130 -1.9786130 -1.9770135 -1.9770135 -1.9756467 -1.9756467 -1.9745231 -1.9745231 -1.9730627 -1.9730627 -0.1815388 -0.1815388 -0.0544125 -0.0544125 0.2352813 0.2352813 0.2809282 0.2809282 0.4359564 0.4359564 0.4371737 0.4371737 0.5305790 0.5305790 0.5599169 0.5599169 0.6113755 0.6113755 0.6641192 0.6641192 0.7822413 0.7822413 0.8784246 0.8784246 0.9228066 0.9228066 1.1179163 1.1179163 1.1345864 1.1345864 1.2702660 1.2702660 1.2907516 1.2907516 1.5669997 1.5669997 1.5687320 1.5687320 1.7351675 1.7351675 1.8734490 1.8734490 1.9718659 1.9718659 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 0.50000 0.39813 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249589 -5.7249589 -3.2484696 -3.2484696 -3.2393027 -3.2393027 -3.2138882 -3.2138882 -1.9852733 -1.9852733 -1.9848246 -1.9848246 -1.9824680 -1.9824680 -1.9801823 -1.9801823 -1.9789975 -1.9789975 -1.9786140 -1.9786140 -1.9770132 -1.9770132 -1.9756453 -1.9756453 -1.9745229 -1.9745229 -1.9730624 -1.9730624 -0.1812783 -0.1812783 -0.0540462 -0.0540462 0.2348706 0.2348706 0.2804816 0.2804816 0.4358580 0.4358580 0.4372668 0.4372668 0.5306140 0.5306140 0.5599672 0.5599672 0.6114420 0.6114420 0.6641587 0.6641587 0.7823825 0.7823825 0.8787353 0.8787353 0.9224684 0.9224684 1.1180176 1.1180176 1.1341705 1.1341705 1.2698420 1.2698420 1.2901800 1.2901800 1.5670869 1.5670869 1.5691507 1.5691507 1.7345253 1.7345253 1.8730902 1.8730902 1.9722134 1.9722134 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 0.50000 0.39868 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249586 -5.7249586 -3.2484739 -3.2484739 -3.2393023 -3.2393023 -3.2138878 -3.2138878 -1.9852716 -1.9852716 -1.9848251 -1.9848251 -1.9824691 -1.9824691 -1.9801787 -1.9801787 -1.9789986 -1.9789986 -1.9786150 -1.9786150 -1.9770130 -1.9770130 -1.9756438 -1.9756438 -1.9745228 -1.9745228 -1.9730621 -1.9730621 -0.1810185 -0.1810185 -0.0536805 -0.0536805 0.2344610 0.2344610 0.2800352 0.2800352 0.4357602 0.4357602 0.4373603 0.4373603 0.5306488 0.5306488 0.5600173 0.5600173 0.6115087 0.6115087 0.6641984 0.6641984 0.7825243 0.7825243 0.8790451 0.8790451 0.9221297 0.9221297 1.1181207 1.1181207 1.1337568 1.1337568 1.2694179 1.2694179 1.2896102 1.2896102 1.5671765 1.5671765 1.5695690 1.5695690 1.7338840 1.7338840 1.8727285 1.8727285 1.9725640 1.9725640 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 0.50000 0.39923 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249583 -5.7249583 -3.2484783 -3.2484783 -3.2393018 -3.2393018 -3.2138874 -3.2138874 -1.9852700 -1.9852700 -1.9848256 -1.9848256 -1.9824702 -1.9824702 -1.9801751 -1.9801751 -1.9789998 -1.9789998 -1.9786160 -1.9786160 -1.9770127 -1.9770127 -1.9756424 -1.9756424 -1.9745227 -1.9745227 -1.9730618 -1.9730618 -0.1807595 -0.1807595 -0.0533155 -0.0533155 0.2340527 0.2340527 0.2795891 0.2795891 0.4356630 0.4356630 0.4374542 0.4374542 0.5306835 0.5306835 0.5600670 0.5600670 0.6115755 0.6115755 0.6642383 0.6642383 0.7826665 0.7826665 0.8793541 0.8793541 0.9217906 0.9217906 1.1182257 1.1182257 1.1333452 1.1333452 1.2689938 1.2689938 1.2890421 1.2890421 1.5672685 1.5672685 1.5699870 1.5699870 1.7332437 1.7332437 1.8723641 1.8723641 1.9729175 1.9729175 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)) : 0.010 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 0.50000 0.39978 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249579 -5.7249579 -3.2484826 -3.2484826 -3.2393013 -3.2393013 -3.2138870 -3.2138870 -1.9852684 -1.9852684 -1.9848261 -1.9848261 -1.9824713 -1.9824713 -1.9801715 -1.9801715 -1.9790009 -1.9790009 -1.9786170 -1.9786170 -1.9770125 -1.9770125 -1.9756410 -1.9756410 -1.9745226 -1.9745226 -1.9730615 -1.9730615 -0.1805011 -0.1805011 -0.0529510 -0.0529510 0.2336457 0.2336457 0.2791433 0.2791433 0.4355663 0.4355663 0.4375485 0.4375485 0.5307180 0.5307180 0.5601164 0.5601164 0.6116424 0.6116424 0.6642782 0.6642782 0.7828092 0.7828092 0.8796623 0.8796623 0.9214511 0.9214511 1.1183326 1.1183326 1.1329359 1.1329359 1.2685696 1.2685696 1.2884759 1.2884759 1.5673628 1.5673628 1.5704046 1.5704046 1.7326043 1.7326043 1.8719970 1.8719970 1.9732739 1.9732739 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 0.50000 0.40033 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249576 -5.7249576 -3.2484869 -3.2484869 -3.2393008 -3.2393008 -3.2138866 -3.2138866 -1.9852668 -1.9852668 -1.9848266 -1.9848266 -1.9824723 -1.9824723 -1.9801680 -1.9801680 -1.9790020 -1.9790020 -1.9786179 -1.9786179 -1.9770122 -1.9770122 -1.9756395 -1.9756395 -1.9745225 -1.9745225 -1.9730612 -1.9730612 -0.1802435 -0.1802435 -0.0525872 -0.0525872 0.2332399 0.2332399 0.2786978 0.2786978 0.4354702 0.4354702 0.4376432 0.4376432 0.5307524 0.5307524 0.5601655 0.5601655 0.6117094 0.6117094 0.6643183 0.6643183 0.7829523 0.7829523 0.8799696 0.8799696 0.9211111 0.9211111 1.1184413 1.1184413 1.1325288 1.1325288 1.2681454 1.2681454 1.2879115 1.2879115 1.5674595 1.5674595 1.5708218 1.5708218 1.7319659 1.7319659 1.8716273 1.8716273 1.9736331 1.9736331 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 0.50000 0.40088 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249572 -5.7249572 -3.2484911 -3.2484911 -3.2393004 -3.2393004 -3.2138862 -3.2138862 -1.9852652 -1.9852652 -1.9848270 -1.9848270 -1.9824734 -1.9824734 -1.9801644 -1.9801644 -1.9790032 -1.9790032 -1.9786189 -1.9786189 -1.9770120 -1.9770120 -1.9756381 -1.9756381 -1.9745224 -1.9745224 -1.9730609 -1.9730609 -0.1799867 -0.1799867 -0.0522241 -0.0522241 0.2328354 0.2328354 0.2782527 0.2782527 0.4353746 0.4353746 0.4377382 0.4377382 0.5307866 0.5307866 0.5602143 0.5602143 0.6117766 0.6117766 0.6643586 0.6643586 0.7830959 0.7830959 0.8802761 0.8802761 0.9207707 0.9207707 1.1185519 1.1185519 1.1321239 1.1321239 1.2677213 1.2677213 1.2873490 1.2873490 1.5675585 1.5675585 1.5712386 1.5712386 1.7313285 1.7313285 1.8712551 1.8712551 1.9739952 1.9739952 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 0.50000 0.40143 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249569 -5.7249569 -3.2484954 -3.2484954 -3.2392999 -3.2392999 -3.2138858 -3.2138858 -1.9852636 -1.9852636 -1.9848275 -1.9848275 -1.9824745 -1.9824745 -1.9801609 -1.9801609 -1.9790043 -1.9790043 -1.9786199 -1.9786199 -1.9770117 -1.9770117 -1.9756367 -1.9756367 -1.9745223 -1.9745223 -1.9730606 -1.9730606 -0.1797305 -0.1797305 -0.0518616 -0.0518616 0.2324322 0.2324322 0.2778079 0.2778079 0.4352796 0.4352796 0.4378335 0.4378335 0.5308207 0.5308207 0.5602627 0.5602627 0.6118438 0.6118438 0.6643989 0.6643989 0.7832400 0.7832400 0.8805818 0.8805818 0.9204300 0.9204300 1.1186643 1.1186643 1.1317212 1.1317212 1.2672971 1.2672971 1.2867883 1.2867883 1.5676598 1.5676598 1.5716549 1.5716549 1.7306921 1.7306921 1.8708805 1.8708805 1.9743599 1.9743599 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 0.50000 0.40198 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249566 -5.7249566 -3.2484996 -3.2484996 -3.2392994 -3.2392994 -3.2138855 -3.2138855 -1.9852621 -1.9852621 -1.9848279 -1.9848279 -1.9824755 -1.9824755 -1.9801574 -1.9801574 -1.9790054 -1.9790054 -1.9786209 -1.9786209 -1.9770114 -1.9770114 -1.9756353 -1.9756353 -1.9745222 -1.9745222 -1.9730603 -1.9730603 -0.1794751 -0.1794751 -0.0514998 -0.0514998 0.2320303 0.2320303 0.2773636 0.2773636 0.4351851 0.4351851 0.4379291 0.4379291 0.5308547 0.5308547 0.5603109 0.5603109 0.6119111 0.6119111 0.6644393 0.6644393 0.7833846 0.7833846 0.8808866 0.8808866 0.9200889 0.9200889 1.1187785 1.1187785 1.1313208 1.1313208 1.2668730 1.2668730 1.2862295 1.2862295 1.5677635 1.5677635 1.5720709 1.5720709 1.7300566 1.7300566 1.8705035 1.8705035 1.9747273 1.9747273 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 0.50000 0.40253 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249562 -5.7249562 -3.2485038 -3.2485038 -3.2392990 -3.2392990 -3.2138851 -3.2138851 -1.9852605 -1.9852605 -1.9848284 -1.9848284 -1.9824766 -1.9824766 -1.9801539 -1.9801539 -1.9790065 -1.9790065 -1.9786218 -1.9786218 -1.9770112 -1.9770112 -1.9756339 -1.9756339 -1.9745221 -1.9745221 -1.9730600 -1.9730600 -0.1792205 -0.1792205 -0.0511387 -0.0511387 0.2316297 0.2316297 0.2769197 0.2769197 0.4350912 0.4350912 0.4380250 0.4380250 0.5308884 0.5308884 0.5603587 0.5603587 0.6119786 0.6119786 0.6644799 0.6644799 0.7835296 0.7835296 0.8811905 0.8811905 0.9197474 0.9197474 1.1188945 1.1188945 1.1309225 1.1309225 1.2664488 1.2664488 1.2856726 1.2856726 1.5678695 1.5678695 1.5724863 1.5724863 1.7294222 1.7294222 1.8701242 1.8701242 1.9750973 1.9750973 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 0.50000 0.40308 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249559 -5.7249559 -3.2485080 -3.2485080 -3.2392985 -3.2392985 -3.2138847 -3.2138847 -1.9852590 -1.9852590 -1.9848288 -1.9848288 -1.9824776 -1.9824776 -1.9801504 -1.9801504 -1.9790076 -1.9790076 -1.9786228 -1.9786228 -1.9770109 -1.9770109 -1.9756325 -1.9756325 -1.9745219 -1.9745219 -1.9730597 -1.9730597 -0.1789666 -0.1789666 -0.0507783 -0.0507783 0.2312304 0.2312304 0.2764762 0.2764762 0.4349979 0.4349979 0.4381212 0.4381212 0.5309221 0.5309221 0.5604062 0.5604062 0.6120461 0.6120461 0.6645205 0.6645205 0.7836751 0.7836751 0.8814935 0.8814935 0.9194057 0.9194057 1.1190123 1.1190123 1.1305265 1.1305265 1.2660248 1.2660248 1.2851176 1.2851176 1.5679778 1.5679778 1.5729013 1.5729013 1.7287888 1.7287888 1.8697428 1.8697428 1.9754699 1.9754699 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 0.50000 0.40363 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249556 -5.7249556 -3.2485122 -3.2485122 -3.2392981 -3.2392981 -3.2138843 -3.2138843 -1.9852575 -1.9852575 -1.9848292 -1.9848292 -1.9824787 -1.9824787 -1.9801469 -1.9801469 -1.9790087 -1.9790087 -1.9786238 -1.9786238 -1.9770107 -1.9770107 -1.9756311 -1.9756311 -1.9745218 -1.9745218 -1.9730594 -1.9730594 -0.1787136 -0.1787136 -0.0504186 -0.0504186 0.2308325 0.2308325 0.2760333 0.2760333 0.4349051 0.4349051 0.4382177 0.4382177 0.5309555 0.5309555 0.5604535 0.5604535 0.6121137 0.6121137 0.6645612 0.6645612 0.7838211 0.7838211 0.8817956 0.8817956 0.9190637 0.9190637 1.1191318 1.1191318 1.1301328 1.1301328 1.2656008 1.2656008 1.2845645 1.2845645 1.5680884 1.5680884 1.5733158 1.5733158 1.7281563 1.7281563 1.8693592 1.8693592 1.9758450 1.9758450 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)) : 0.110 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 0.50000 0.40419 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249553 -5.7249553 -3.2485164 -3.2485164 -3.2392976 -3.2392976 -3.2138840 -3.2138840 -1.9852560 -1.9852560 -1.9848295 -1.9848295 -1.9824797 -1.9824797 -1.9801435 -1.9801435 -1.9790098 -1.9790098 -1.9786247 -1.9786247 -1.9770104 -1.9770104 -1.9756297 -1.9756297 -1.9745217 -1.9745217 -1.9730591 -1.9730591 -0.1784613 -0.1784613 -0.0500596 -0.0500596 0.2304359 0.2304359 0.2755908 0.2755908 0.4348128 0.4348128 0.4383144 0.4383144 0.5309889 0.5309889 0.5605004 0.5605004 0.6121813 0.6121813 0.6646020 0.6646020 0.7839675 0.7839675 0.8820968 0.8820968 0.9187213 0.9187213 1.1192531 1.1192531 1.1297412 1.1297412 1.2651768 1.2651768 1.2840134 1.2840134 1.5682013 1.5682013 1.5737299 1.5737299 1.7275249 1.7275249 1.8689737 1.8689737 1.9762226 1.9762226 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 0.50000 0.40474 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249549 -5.7249549 -3.2485205 -3.2485205 -3.2392972 -3.2392972 -3.2138836 -3.2138836 -1.9852546 -1.9852546 -1.9848299 -1.9848299 -1.9824808 -1.9824808 -1.9801401 -1.9801401 -1.9790108 -1.9790108 -1.9786257 -1.9786257 -1.9770102 -1.9770102 -1.9756283 -1.9756283 -1.9745216 -1.9745216 -1.9730588 -1.9730588 -0.1782097 -0.1782097 -0.0497014 -0.0497014 0.2300407 0.2300407 0.2751489 0.2751489 0.4347211 0.4347211 0.4384114 0.4384114 0.5310220 0.5310220 0.5605469 0.5605469 0.6122490 0.6122490 0.6646429 0.6646429 0.7841143 0.7841143 0.8823970 0.8823970 0.9183788 0.9183788 1.1193762 1.1193762 1.1293519 1.1293519 1.2647530 1.2647530 1.2834641 1.2834641 1.5683164 1.5683164 1.5741434 1.5741434 1.7268946 1.7268946 1.8685861 1.8685861 1.9766025 1.9766025 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)) : 0.110 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 0.50000 0.40529 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249546 -5.7249546 -3.2485246 -3.2485246 -3.2392967 -3.2392967 -3.2138832 -3.2138832 -1.9852531 -1.9852531 -1.9848303 -1.9848303 -1.9824818 -1.9824818 -1.9801367 -1.9801367 -1.9790119 -1.9790119 -1.9786266 -1.9786266 -1.9770099 -1.9770099 -1.9756270 -1.9756270 -1.9745215 -1.9745215 -1.9730585 -1.9730585 -0.1779590 -0.1779590 -0.0493439 -0.0493439 0.2296469 0.2296469 0.2747076 0.2747076 0.4346300 0.4346300 0.4385085 0.4385085 0.5310550 0.5310550 0.5605932 0.5605932 0.6123168 0.6123168 0.6646839 0.6646839 0.7842616 0.7842616 0.8826964 0.8826964 0.9180360 0.9180360 1.1195009 1.1195009 1.1289649 1.1289649 1.2643292 1.2643292 1.2829168 1.2829168 1.5684338 1.5684338 1.5745563 1.5745563 1.7262652 1.7262652 1.8681967 1.8681967 1.9769848 1.9769848 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)) : 0.110 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 0.50000 0.40584 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249543 -5.7249543 -3.2485287 -3.2485287 -3.2392963 -3.2392963 -3.2138828 -3.2138828 -1.9852517 -1.9852517 -1.9848306 -1.9848306 -1.9824828 -1.9824828 -1.9801333 -1.9801333 -1.9790130 -1.9790130 -1.9786275 -1.9786275 -1.9770097 -1.9770097 -1.9756256 -1.9756256 -1.9745214 -1.9745214 -1.9730582 -1.9730582 -0.1777091 -0.1777091 -0.0489872 -0.0489872 0.2292545 0.2292545 0.2742668 0.2742668 0.4345394 0.4345394 0.4386059 0.4386059 0.5310878 0.5310878 0.5606392 0.5606392 0.6123847 0.6123847 0.6647249 0.6647249 0.7844093 0.7844093 0.8829948 0.8829948 0.9176929 0.9176929 1.1196274 1.1196274 1.1285801 1.1285801 1.2639055 1.2639055 1.2823715 1.2823715 1.5685534 1.5685534 1.5749688 1.5749688 1.7256369 1.7256369 1.8678055 1.8678055 1.9773693 1.9773693 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 0.50000 0.40639 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249540 -5.7249540 -3.2485328 -3.2485328 -3.2392958 -3.2392958 -3.2138825 -3.2138825 -1.9852503 -1.9852503 -1.9848310 -1.9848310 -1.9824838 -1.9824838 -1.9801299 -1.9801299 -1.9790140 -1.9790140 -1.9786285 -1.9786285 -1.9770094 -1.9770094 -1.9756242 -1.9756242 -1.9745213 -1.9745213 -1.9730580 -1.9730580 -0.1774600 -0.1774600 -0.0486312 -0.0486312 0.2288634 0.2288634 0.2738267 0.2738267 0.4344493 0.4344493 0.4387035 0.4387035 0.5311204 0.5311204 0.5606848 0.5606848 0.6124526 0.6124526 0.6647660 0.6647660 0.7845574 0.7845574 0.8832922 0.8832922 0.9173497 0.9173497 1.1197555 1.1197555 1.1281975 1.1281975 1.2634820 1.2634820 1.2818282 1.2818282 1.5686753 1.5686753 1.5753807 1.5753807 1.7250096 1.7250096 1.8674126 1.8674126 1.9777562 1.9777562 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)) : 0.110 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 0.50000 0.40694 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249537 -5.7249537 -3.2485368 -3.2485368 -3.2392954 -3.2392954 -3.2138821 -3.2138821 -1.9852489 -1.9852489 -1.9848313 -1.9848313 -1.9824848 -1.9824848 -1.9801266 -1.9801266 -1.9790150 -1.9790150 -1.9786294 -1.9786294 -1.9770092 -1.9770092 -1.9756229 -1.9756229 -1.9745212 -1.9745212 -1.9730577 -1.9730577 -0.1772117 -0.1772117 -0.0482760 -0.0482760 0.2284738 0.2284738 0.2733872 0.2733872 0.4343599 0.4343599 0.4388012 0.4388012 0.5311529 0.5311529 0.5607302 0.5607302 0.6125205 0.6125205 0.6648072 0.6648072 0.7847060 0.7847060 0.8835887 0.8835887 0.9170063 0.9170063 1.1198854 1.1198854 1.1278172 1.1278172 1.2630586 1.2630586 1.2812868 1.2812868 1.5687994 1.5687994 1.5757920 1.5757920 1.7243834 1.7243834 1.8670180 1.8670180 1.9781452 1.9781452 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 0.50000 0.40749 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249534 -5.7249534 -3.2485408 -3.2485408 -3.2392950 -3.2392950 -3.2138817 -3.2138817 -1.9852476 -1.9852476 -1.9848316 -1.9848316 -1.9824858 -1.9824858 -1.9801232 -1.9801232 -1.9790161 -1.9790161 -1.9786303 -1.9786303 -1.9770089 -1.9770089 -1.9756215 -1.9756215 -1.9745210 -1.9745210 -1.9730574 -1.9730574 -0.1769643 -0.1769643 -0.0479217 -0.0479217 0.2280857 0.2280857 0.2729484 0.2729484 0.4342709 0.4342709 0.4388991 0.4388991 0.5311852 0.5311852 0.5607752 0.5607752 0.6125885 0.6125885 0.6648484 0.6648484 0.7848550 0.7848550 0.8838841 0.8838841 0.9166628 0.9166628 1.1200168 1.1200168 1.1274392 1.1274392 1.2626353 1.2626353 1.2807475 1.2807475 1.5689257 1.5689257 1.5762027 1.5762027 1.7237582 1.7237582 1.8666219 1.8666219 1.9785363 1.9785363 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)) : 0.110 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 0.50000 0.40804 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249530 -5.7249530 -3.2485448 -3.2485448 -3.2392945 -3.2392945 -3.2138814 -3.2138814 -1.9852462 -1.9852462 -1.9848319 -1.9848319 -1.9824868 -1.9824868 -1.9801199 -1.9801199 -1.9790171 -1.9790171 -1.9786312 -1.9786312 -1.9770087 -1.9770087 -1.9756202 -1.9756202 -1.9745209 -1.9745209 -1.9730571 -1.9730571 -0.1767177 -0.1767177 -0.0475681 -0.0475681 0.2276989 0.2276989 0.2725103 0.2725103 0.4341826 0.4341826 0.4389971 0.4389971 0.5312174 0.5312174 0.5608199 0.5608199 0.6126565 0.6126565 0.6648897 0.6648897 0.7850044 0.7850044 0.8841786 0.8841786 0.9163191 0.9163191 1.1201500 1.1201500 1.1270635 1.1270635 1.2622122 1.2622122 1.2802101 1.2802101 1.5690542 1.5690542 1.5766128 1.5766128 1.7231341 1.7231341 1.8662242 1.8662242 1.9789296 1.9789296 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)) : 0.040 8284.347 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 0.50000 0.40859 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249527 -5.7249527 -3.2485488 -3.2485488 -3.2392941 -3.2392941 -3.2138810 -3.2138810 -1.9852449 -1.9852449 -1.9848322 -1.9848322 -1.9824878 -1.9824878 -1.9801166 -1.9801166 -1.9790181 -1.9790181 -1.9786321 -1.9786321 -1.9770084 -1.9770084 -1.9756188 -1.9756188 -1.9745208 -1.9745208 -1.9730568 -1.9730568 -0.1764719 -0.1764719 -0.0472154 -0.0472154 0.2273137 0.2273137 0.2720729 0.2720729 0.4340947 0.4340947 0.4390953 0.4390953 0.5312493 0.5312493 0.5608643 0.5608643 0.6127245 0.6127245 0.6649310 0.6649310 0.7851542 0.7851542 0.8844721 0.8844721 0.9159753 0.9159753 1.1202848 1.1202848 1.1266900 1.1266900 1.2617893 1.2617893 1.2796748 1.2796748 1.5691850 1.5691850 1.5770223 1.5770223 1.7225111 1.7225111 1.8658251 1.8658251 1.9793248 1.9793248 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 0.50000 0.40914 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249524 -5.7249524 -3.2485528 -3.2485528 -3.2392936 -3.2392936 -3.2138807 -3.2138807 -1.9852436 -1.9852436 -1.9848325 -1.9848325 -1.9824888 -1.9824888 -1.9801134 -1.9801134 -1.9790191 -1.9790191 -1.9786330 -1.9786330 -1.9770082 -1.9770082 -1.9756175 -1.9756175 -1.9745207 -1.9745207 -1.9730565 -1.9730565 -0.1762270 -0.1762270 -0.0468634 -0.0468634 0.2269299 0.2269299 0.2716363 0.2716363 0.4340075 0.4340075 0.4391936 0.4391936 0.5312811 0.5312811 0.5609084 0.5609084 0.6127926 0.6127926 0.6649723 0.6649723 0.7853045 0.7853045 0.8847646 0.8847646 0.9156314 0.9156314 1.1204211 1.1204211 1.1263188 1.1263188 1.2613665 1.2613665 1.2791416 1.2791416 1.5693178 1.5693178 1.5774312 1.5774312 1.7218891 1.7218891 1.8654247 1.8654247 1.9797221 1.9797221 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)) : 0.040 8284.347 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 0.50000 0.40969 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249521 -5.7249521 -3.2485567 -3.2485567 -3.2392932 -3.2392932 -3.2138803 -3.2138803 -1.9852423 -1.9852423 -1.9848327 -1.9848327 -1.9824898 -1.9824898 -1.9801101 -1.9801101 -1.9790201 -1.9790201 -1.9786339 -1.9786339 -1.9770080 -1.9770080 -1.9756162 -1.9756162 -1.9745206 -1.9745206 -1.9730562 -1.9730562 -0.1759830 -0.1759830 -0.0465124 -0.0465124 0.2265475 0.2265475 0.2712005 0.2712005 0.4339207 0.4339207 0.4392920 0.4392920 0.5313127 0.5313127 0.5609522 0.5609522 0.6128607 0.6128607 0.6650137 0.6650137 0.7854551 0.7854551 0.8850561 0.8850561 0.9152874 0.9152874 1.1205591 1.1205591 1.1259498 1.1259498 1.2609440 1.2609440 1.2786104 1.2786104 1.5694529 1.5694529 1.5778394 1.5778394 1.7212683 1.7212683 1.8650229 1.8650229 1.9801213 1.9801213 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 0.50000 0.41024 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249518 -5.7249518 -3.2485606 -3.2485606 -3.2392928 -3.2392928 -3.2138800 -3.2138800 -1.9852410 -1.9852410 -1.9848330 -1.9848330 -1.9824908 -1.9824908 -1.9801069 -1.9801069 -1.9790211 -1.9790211 -1.9786348 -1.9786348 -1.9770077 -1.9770077 -1.9756149 -1.9756149 -1.9745205 -1.9745205 -1.9730559 -1.9730559 -0.1757398 -0.1757398 -0.0461622 -0.0461622 0.2261667 0.2261667 0.2707654 0.2707654 0.4338346 0.4338346 0.4393904 0.4393904 0.5313442 0.5313442 0.5609956 0.5609956 0.6129288 0.6129288 0.6650551 0.6650551 0.7856061 0.7856061 0.8853465 0.8853465 0.9149434 0.9149434 1.1206987 1.1206987 1.1255832 1.1255832 1.2605216 1.2605216 1.2780812 1.2780812 1.5695901 1.5695901 1.5782470 1.5782470 1.7206485 1.7206485 1.8646199 1.8646199 1.9805224 1.9805224 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 0.50000 0.41079 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249515 -5.7249515 -3.2485645 -3.2485645 -3.2392924 -3.2392924 -3.2138796 -3.2138796 -1.9852398 -1.9852398 -1.9848332 -1.9848332 -1.9824917 -1.9824917 -1.9801036 -1.9801036 -1.9790221 -1.9790221 -1.9786357 -1.9786357 -1.9770075 -1.9770075 -1.9756136 -1.9756136 -1.9745204 -1.9745204 -1.9730556 -1.9730556 -0.1754975 -0.1754975 -0.0458128 -0.0458128 0.2257874 0.2257874 0.2703312 0.2703312 0.4337490 0.4337490 0.4394890 0.4394890 0.5313754 0.5313754 0.5610388 0.5610388 0.6129968 0.6129968 0.6650965 0.6650965 0.7857576 0.7857576 0.8856359 0.8856359 0.9145993 0.9145993 1.1208398 1.1208398 1.1252188 1.1252188 1.2600995 1.2600995 1.2775542 1.2775542 1.5697294 1.5697294 1.5786539 1.5786539 1.7200298 1.7200298 1.8642158 1.8642158 1.9809253 1.9809253 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)) : 0.110 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 0.50000 0.41134 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249512 -5.7249512 -3.2485684 -3.2485684 -3.2392919 -3.2392919 -3.2138793 -3.2138793 -1.9852385 -1.9852385 -1.9848334 -1.9848334 -1.9824927 -1.9824927 -1.9801004 -1.9801004 -1.9790231 -1.9790231 -1.9786366 -1.9786366 -1.9770072 -1.9770072 -1.9756123 -1.9756123 -1.9745202 -1.9745202 -1.9730553 -1.9730553 -0.1752561 -0.1752561 -0.0454644 -0.0454644 0.2254096 0.2254096 0.2698979 0.2698979 0.4336639 0.4336639 0.4395876 0.4395876 0.5314065 0.5314065 0.5610816 0.5610816 0.6130649 0.6130649 0.6651379 0.6651379 0.7859094 0.7859094 0.8859242 0.8859242 0.9142552 0.9142552 1.1209825 1.1209825 1.1248568 1.1248568 1.2596776 1.2596776 1.2770292 1.2770292 1.5698709 1.5698709 1.5790601 1.5790601 1.7194123 1.7194123 1.8638106 1.8638106 1.9813301 1.9813301 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)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41189 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249509 -5.7249509 -3.2485722 -3.2485722 -3.2392915 -3.2392915 -3.2138789 -3.2138789 -1.9852373 -1.9852373 -1.9848336 -1.9848336 -1.9824937 -1.9824937 -1.9800973 -1.9800973 -1.9790241 -1.9790241 -1.9786375 -1.9786375 -1.9770070 -1.9770070 -1.9756110 -1.9756110 -1.9745201 -1.9745201 -1.9730550 -1.9730550 -0.1750156 -0.1750156 -0.0451169 -0.0451169 0.2250333 0.2250333 0.2694654 0.2694654 0.4335794 0.4335794 0.4396862 0.4396862 0.5314374 0.5314374 0.5611242 0.5611242 0.6131330 0.6131330 0.6651794 0.6651794 0.7860616 0.7860616 0.8862115 0.8862115 0.9139111 0.9139111 1.1211268 1.1211268 1.1244970 1.1244970 1.2592560 1.2592560 1.2765064 1.2765064 1.5700145 1.5700145 1.5794655 1.5794655 1.7187959 1.7187959 1.8634043 1.8634043 1.9817366 1.9817366 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 0.50000 0.41244 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249506 -5.7249506 -3.2485761 -3.2485761 -3.2392911 -3.2392911 -3.2138786 -3.2138786 -1.9852361 -1.9852361 -1.9848338 -1.9848338 -1.9824946 -1.9824946 -1.9800941 -1.9800941 -1.9790250 -1.9790250 -1.9786384 -1.9786384 -1.9770067 -1.9770067 -1.9756097 -1.9756097 -1.9745200 -1.9745200 -1.9730547 -1.9730547 -0.1747760 -0.1747760 -0.0447702 -0.0447702 0.2246585 0.2246585 0.2690338 0.2690338 0.4334954 0.4334954 0.4397849 0.4397849 0.5314681 0.5314681 0.5611664 0.5611664 0.6132011 0.6132011 0.6652208 0.6652208 0.7862141 0.7862141 0.8864977 0.8864977 0.9135671 0.9135671 1.1212725 1.1212725 1.1241395 1.1241395 1.2588346 1.2588346 1.2759857 1.2759857 1.5701601 1.5701601 1.5798703 1.5798703 1.7181805 1.7181805 1.8629971 1.8629971 1.9821448 1.9821448 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 0.50000 0.41300 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249503 -5.7249503 -3.2485799 -3.2485799 -3.2392907 -3.2392907 -3.2138782 -3.2138782 -1.9852349 -1.9852349 -1.9848340 -1.9848340 -1.9824955 -1.9824955 -1.9800910 -1.9800910 -1.9790260 -1.9790260 -1.9786392 -1.9786392 -1.9770065 -1.9770065 -1.9756084 -1.9756084 -1.9745199 -1.9745199 -1.9730545 -1.9730545 -0.1745373 -0.1745373 -0.0444245 -0.0444245 0.2242853 0.2242853 0.2686032 0.2686032 0.4334120 0.4334120 0.4398836 0.4398836 0.5314986 0.5314986 0.5612083 0.5612083 0.6132691 0.6132691 0.6652623 0.6652623 0.7863671 0.7863671 0.8867828 0.8867828 0.9132231 0.9132231 1.1214198 1.1214198 1.1237843 1.1237843 1.2584136 1.2584136 1.2754671 1.2754671 1.5703079 1.5703079 1.5802743 1.5802743 1.7175664 1.7175664 1.8625890 1.8625890 1.9825546 1.9825546 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41355 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249500 -5.7249500 -3.2485837 -3.2485837 -3.2392903 -3.2392903 -3.2138779 -3.2138779 -1.9852337 -1.9852337 -1.9848342 -1.9848342 -1.9824965 -1.9824965 -1.9800878 -1.9800878 -1.9790270 -1.9790270 -1.9786401 -1.9786401 -1.9770063 -1.9770063 -1.9756071 -1.9756071 -1.9745198 -1.9745198 -1.9730542 -1.9730542 -0.1742995 -0.1742995 -0.0440798 -0.0440798 0.2239137 0.2239137 0.2681735 0.2681735 0.4333292 0.4333292 0.4399823 0.4399823 0.5315290 0.5315290 0.5612499 0.5612499 0.6133371 0.6133371 0.6653038 0.6653038 0.7865204 0.7865204 0.8870668 0.8870668 0.9128791 0.9128791 1.1215685 1.1215685 1.1234314 1.1234314 1.2579928 1.2579928 1.2749506 1.2749506 1.5704578 1.5704578 1.5806775 1.5806775 1.7169533 1.7169533 1.8621800 1.8621800 1.9829661 1.9829661 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.41410 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249497 -5.7249497 -3.2485874 -3.2485874 -3.2392899 -3.2392899 -3.2138775 -3.2138775 -1.9852326 -1.9852326 -1.9848344 -1.9848344 -1.9824974 -1.9824974 -1.9800847 -1.9800847 -1.9790279 -1.9790279 -1.9786410 -1.9786410 -1.9770060 -1.9770060 -1.9756058 -1.9756058 -1.9745197 -1.9745197 -1.9730539 -1.9730539 -0.1740627 -0.1740627 -0.0437360 -0.0437360 0.2235437 0.2235437 0.2677449 0.2677449 0.4332468 0.4332468 0.4400810 0.4400810 0.5315591 0.5315591 0.5612912 0.5612912 0.6134051 0.6134051 0.6653452 0.6653452 0.7866740 0.7866740 0.8873496 0.8873496 0.9125353 0.9125353 1.1217187 1.1217187 1.1230808 1.1230808 1.2575723 1.2575723 1.2744364 1.2744364 1.5706097 1.5706097 1.5810800 1.5810800 1.7163414 1.7163414 1.8617703 1.8617703 1.9833791 1.9833791 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)) : 0.040 8284.347 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 0.50000 0.41465 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249494 -5.7249494 -3.2485912 -3.2485912 -3.2392894 -3.2392894 -3.2138772 -3.2138772 -1.9852315 -1.9852315 -1.9848345 -1.9848345 -1.9824983 -1.9824983 -1.9800816 -1.9800816 -1.9790288 -1.9790288 -1.9786418 -1.9786418 -1.9770058 -1.9770058 -1.9756046 -1.9756046 -1.9745195 -1.9745195 -1.9730536 -1.9730536 -0.1738267 -0.1738267 -0.0433931 -0.0433931 0.2231753 0.2231753 0.2673172 0.2673172 0.4331651 0.4331651 0.4401797 0.4401797 0.5315891 0.5315891 0.5613322 0.5613322 0.6134731 0.6134731 0.6653866 0.6653866 0.7868281 0.7868281 0.8876314 0.8876314 0.9121916 0.9121916 1.1218704 1.1218704 1.1227326 1.1227326 1.2571522 1.2571522 1.2739243 1.2739243 1.5707637 1.5707637 1.5814816 1.5814816 1.7157307 1.7157307 1.8613599 1.8613599 1.9837937 1.9837937 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 0.50000 0.41520 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249491 -5.7249491 -3.2485949 -3.2485949 -3.2392890 -3.2392890 -3.2138769 -3.2138769 -1.9852303 -1.9852303 -1.9848347 -1.9848347 -1.9824993 -1.9824993 -1.9800786 -1.9800786 -1.9790298 -1.9790298 -1.9786427 -1.9786427 -1.9770056 -1.9770056 -1.9756033 -1.9756033 -1.9745194 -1.9745194 -1.9730533 -1.9730533 -0.1735918 -0.1735918 -0.0430513 -0.0430513 0.2228084 0.2228084 0.2668906 0.2668906 0.4330839 0.4330839 0.4402783 0.4402783 0.5316189 0.5316189 0.5613729 0.5613729 0.6135409 0.6135409 0.6654281 0.6654281 0.7869824 0.7869824 0.8879120 0.8879120 0.9118479 0.9118479 1.1220235 1.1220235 1.1223866 1.1223866 1.2567323 1.2567323 1.2734144 1.2734144 1.5709197 1.5709197 1.5818825 1.5818825 1.7151211 1.7151211 1.8609488 1.8609488 1.9842097 1.9842097 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)) : 0.110 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 0.50000 0.41575 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249488 -5.7249488 -3.2485986 -3.2485986 -3.2392886 -3.2392886 -3.2138765 -3.2138765 -1.9852292 -1.9852292 -1.9848348 -1.9848348 -1.9825002 -1.9825002 -1.9800755 -1.9800755 -1.9790307 -1.9790307 -1.9786435 -1.9786435 -1.9770053 -1.9770053 -1.9756020 -1.9756020 -1.9745193 -1.9745193 -1.9730530 -1.9730530 -0.1733578 -0.1733578 -0.0427104 -0.0427104 0.2224432 0.2224432 0.2664650 0.2664650 0.4330032 0.4330032 0.4403769 0.4403769 0.5316485 0.5316485 0.5614133 0.5614133 0.6136088 0.6136088 0.6654695 0.6654695 0.7871371 0.7871371 0.8881915 0.8881915 0.9115045 0.9115045 1.1220430 1.1220430 1.1221780 1.1221780 1.2563129 1.2563129 1.2729067 1.2729067 1.5710777 1.5710777 1.5822825 1.5822825 1.7145127 1.7145127 1.8605371 1.8605371 1.9846272 1.9846272 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 0.50000 0.41630 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249485 -5.7249485 -3.2486023 -3.2486023 -3.2392882 -3.2392882 -3.2138762 -3.2138762 -1.9852282 -1.9852282 -1.9848349 -1.9848349 -1.9825011 -1.9825011 -1.9800725 -1.9800725 -1.9790316 -1.9790316 -1.9786443 -1.9786443 -1.9770051 -1.9770051 -1.9756008 -1.9756008 -1.9745192 -1.9745192 -1.9730527 -1.9730527 -0.1731247 -0.1731247 -0.0423705 -0.0423705 0.2220796 0.2220796 0.2660405 0.2660405 0.4329231 0.4329231 0.4404755 0.4404755 0.5316779 0.5316779 0.5614534 0.5614534 0.6136766 0.6136766 0.6655108 0.6655108 0.7872921 0.7872921 0.8884699 0.8884699 0.9111612 0.9111612 1.1217017 1.1217017 1.1223340 1.1223340 1.2558938 1.2558938 1.2724012 1.2724012 1.5712378 1.5712378 1.5826816 1.5826816 1.7139055 1.7139055 1.8601249 1.8601249 1.9850460 1.9850460 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 0.50000 0.41685 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249483 -5.7249483 -3.2486060 -3.2486060 -3.2392878 -3.2392878 -3.2138759 -3.2138759 -1.9852271 -1.9852271 -1.9848350 -1.9848350 -1.9825020 -1.9825020 -1.9800695 -1.9800695 -1.9790325 -1.9790325 -1.9786452 -1.9786452 -1.9770049 -1.9770049 -1.9755996 -1.9755996 -1.9745191 -1.9745191 -1.9730524 -1.9730524 -0.1728926 -0.1728926 -0.0420317 -0.0420317 0.2217176 0.2217176 0.2656172 0.2656172 0.4328435 0.4328435 0.4405740 0.4405740 0.5317071 0.5317071 0.5614932 0.5614932 0.6137443 0.6137443 0.6655522 0.6655522 0.7874475 0.7874475 0.8887470 0.8887470 0.9108181 0.9108181 1.1213627 1.1213627 1.1224913 1.1224913 1.2554751 1.2554751 1.2718980 1.2718980 1.5713999 1.5713999 1.5830799 1.5830799 1.7132994 1.7132994 1.8597123 1.8597123 1.9854662 1.9854662 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)) : 0.110 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 0.50000 0.41740 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249480 -5.7249480 -3.2486096 -3.2486096 -3.2392874 -3.2392874 -3.2138755 -3.2138755 -1.9852260 -1.9852260 -1.9848351 -1.9848351 -1.9825029 -1.9825029 -1.9800665 -1.9800665 -1.9790334 -1.9790334 -1.9786460 -1.9786460 -1.9770046 -1.9770046 -1.9755983 -1.9755983 -1.9745190 -1.9745190 -1.9730522 -1.9730522 -0.1726615 -0.1726615 -0.0416939 -0.0416939 0.2213573 0.2213573 0.2651949 0.2651949 0.4327645 0.4327645 0.4406724 0.4406724 0.5317361 0.5317361 0.5615327 0.5615327 0.6138120 0.6138120 0.6655934 0.6655934 0.7876032 0.7876032 0.8890230 0.8890230 0.9104752 0.9104752 1.1210260 1.1210260 1.1226500 1.1226500 1.2550568 1.2550568 1.2713970 1.2713970 1.5715639 1.5715639 1.5834773 1.5834773 1.7126946 1.7126946 1.8592992 1.8592992 1.9858877 1.9858877 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)) : 0.110 3947.402 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 0.50000 0.41795 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249476 -5.7249476 -3.2486130 -3.2486130 -3.2392865 -3.2392865 -3.2138751 -3.2138751 -1.9852248 -1.9852248 -1.9848246 -1.9848246 -1.9824858 -1.9824858 -1.9800612 -1.9800612 -1.9790231 -1.9790231 -1.9786450 -1.9786450 -1.9769909 -1.9769909 -1.9755943 -1.9755943 -1.9744891 -1.9744891 -1.9730516 -1.9730516 -0.1724313 -0.1724313 -0.0413572 -0.0413572 0.2209987 0.2209987 0.2647739 0.2647739 0.4326886 0.4326886 0.4407724 0.4407724 0.5317654 0.5317654 0.5615737 0.5615737 0.6138797 0.6138797 0.6656351 0.6656351 0.7877602 0.7877602 0.8893000 0.8893000 0.9101338 0.9101338 1.1206917 1.1206917 1.1228104 1.1228104 1.2546390 1.2546390 1.2708984 1.2708984 1.5717307 1.5717307 1.5838755 1.5838755 1.7120912 1.7120912 1.8588859 1.8588859 1.9863115 1.9863115 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)) : 0.110 3947.402 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 0.50000 0.41850 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249474 -5.7249474 -3.2486166 -3.2486166 -3.2392861 -3.2392861 -3.2138748 -3.2138748 -1.9852238 -1.9852238 -1.9848247 -1.9848247 -1.9824867 -1.9824867 -1.9800582 -1.9800582 -1.9790240 -1.9790240 -1.9786458 -1.9786458 -1.9769907 -1.9769907 -1.9755931 -1.9755931 -1.9744891 -1.9744891 -1.9730513 -1.9730513 -0.1722022 -0.1722022 -0.0410215 -0.0410215 0.2206418 0.2206418 0.2643540 0.2643540 0.4326107 0.4326107 0.4408706 0.4408706 0.5317940 0.5317940 0.5616126 0.5616126 0.6139472 0.6139472 0.6656763 0.6656763 0.7879165 0.7879165 0.8895736 0.8895736 0.9097914 0.9097914 1.1203597 1.1203597 1.1229718 1.1229718 1.2542216 1.2542216 1.2704019 1.2704019 1.5718987 1.5718987 1.5842711 1.5842711 1.7114888 1.7114888 1.8584722 1.8584722 1.9867355 1.9867355 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)) : 0.050 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 0.50000 0.41905 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249471 -5.7249471 -3.2486202 -3.2486202 -3.2392857 -3.2392857 -3.2138745 -3.2138745 -1.9852228 -1.9852228 -1.9848248 -1.9848248 -1.9824875 -1.9824875 -1.9800553 -1.9800553 -1.9790248 -1.9790248 -1.9786466 -1.9786466 -1.9769905 -1.9769905 -1.9755919 -1.9755919 -1.9744890 -1.9744890 -1.9730510 -1.9730510 -0.1719741 -0.1719741 -0.0406869 -0.0406869 0.2202865 0.2202865 0.2639354 0.2639354 0.4325333 0.4325333 0.4409686 0.4409686 0.5318225 0.5318225 0.5616511 0.5616511 0.6140146 0.6140146 0.6657174 0.6657174 0.7880731 0.7880731 0.8898460 0.8898460 0.9094493 0.9094493 1.1200300 1.1200300 1.1231345 1.1231345 1.2538045 1.2538045 1.2699078 1.2699078 1.5720686 1.5720686 1.5846658 1.5846658 1.7108876 1.7108876 1.8580583 1.8580583 1.9871607 1.9871607 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)) : 0.050 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 0.50000 0.41960 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249468 -5.7249468 -3.2486238 -3.2486238 -3.2392853 -3.2392853 -3.2138741 -3.2138741 -1.9852218 -1.9852218 -1.9848249 -1.9848249 -1.9824884 -1.9824884 -1.9800524 -1.9800524 -1.9790257 -1.9790257 -1.9786474 -1.9786474 -1.9769903 -1.9769903 -1.9755907 -1.9755907 -1.9744889 -1.9744889 -1.9730507 -1.9730507 -0.1717470 -0.1717470 -0.0403534 -0.0403534 0.2199329 0.2199329 0.2635180 0.2635180 0.4324565 0.4324565 0.4410666 0.4410666 0.5318507 0.5318507 0.5616894 0.5616894 0.6140819 0.6140819 0.6657585 0.6657585 0.7882300 0.7882300 0.8901172 0.8901172 0.9091075 0.9091075 1.1197026 1.1197026 1.1232985 1.1232985 1.2533880 1.2533880 1.2694159 1.2694159 1.5722405 1.5722405 1.5850594 1.5850594 1.7102876 1.7102876 1.8576442 1.8576442 1.9875870 1.9875870 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) : 0.1 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 15 688 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)) : 0.110 3947.402 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 0.50000 0.42015 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249465 -5.7249465 -3.2486273 -3.2486273 -3.2392849 -3.2392849 -3.2138738 -3.2138738 -1.9852209 -1.9852209 -1.9848249 -1.9848249 -1.9824892 -1.9824892 -1.9800495 -1.9800495 -1.9790265 -1.9790265 -1.9786482 -1.9786482 -1.9769901 -1.9769901 -1.9755895 -1.9755895 -1.9744889 -1.9744889 -1.9730504 -1.9730504 -0.1715209 -0.1715209 -0.0400210 -0.0400210 0.2195811 0.2195811 0.2631018 0.2631018 0.4323802 0.4323802 0.4411644 0.4411644 0.5318787 0.5318787 0.5617273 0.5617273 0.6141492 0.6141492 0.6657996 0.6657996 0.7883871 0.7883871 0.8903871 0.8903871 0.9087660 0.9087660 1.1193776 1.1193776 1.1234638 1.1234638 1.2529719 1.2529719 1.2689264 1.2689264 1.5724143 1.5724143 1.5854522 1.5854522 1.7096889 1.7096889 1.8572300 1.8572300 1.9880143 1.9880143 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)) : 0.110 3947.402 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 0.50000 0.42070 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249462 -5.7249462 -3.2486308 -3.2486308 -3.2392845 -3.2392845 -3.2138735 -3.2138735 -1.9852199 -1.9852199 -1.9848249 -1.9848249 -1.9824901 -1.9824901 -1.9800467 -1.9800467 -1.9790274 -1.9790274 -1.9786490 -1.9786490 -1.9769899 -1.9769899 -1.9755883 -1.9755883 -1.9744888 -1.9744888 -1.9730502 -1.9730502 -0.1712958 -0.1712958 -0.0396897 -0.0396897 0.2192309 0.2192309 0.2626869 0.2626869 0.4323045 0.4323045 0.4412620 0.4412620 0.5319066 0.5319066 0.5617650 0.5617650 0.6142163 0.6142163 0.6658405 0.6658405 0.7885445 0.7885445 0.8906558 0.8906558 0.9084249 0.9084249 1.1190549 1.1190549 1.1236303 1.1236303 1.2525564 1.2525564 1.2684392 1.2684392 1.5725900 1.5725900 1.5858439 1.5858439 1.7090915 1.7090915 1.8568157 1.8568157 1.9884428 1.9884428 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)) : 0.110 3947.402 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 0.50000 0.42126 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249460 -5.7249460 -3.2486343 -3.2486343 -3.2392842 -3.2392842 -3.2138732 -3.2138732 -1.9852190 -1.9852190 -1.9848250 -1.9848250 -1.9824909 -1.9824909 -1.9800439 -1.9800439 -1.9790282 -1.9790282 -1.9786498 -1.9786498 -1.9769897 -1.9769897 -1.9755871 -1.9755871 -1.9744888 -1.9744888 -1.9730499 -1.9730499 -0.1710718 -0.1710718 -0.0393596 -0.0393596 0.2188826 0.2188826 0.2622734 0.2622734 0.4322293 0.4322293 0.4413595 0.4413595 0.5319342 0.5319342 0.5618023 0.5618023 0.6142833 0.6142833 0.6658814 0.6658814 0.7887022 0.7887022 0.8909233 0.8909233 0.9080841 0.9080841 1.1187346 1.1187346 1.1237981 1.1237981 1.2521413 1.2521413 1.2679544 1.2679544 1.5727676 1.5727676 1.5862346 1.5862346 1.7084953 1.7084953 1.8564014 1.8564014 1.9888722 1.9888722 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)) : 0.110 3947.402 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 0.50000 0.42181 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249457 -5.7249457 -3.2486377 -3.2486377 -3.2392838 -3.2392838 -3.2138729 -3.2138729 -1.9852181 -1.9852181 -1.9848250 -1.9848250 -1.9824917 -1.9824917 -1.9800410 -1.9800410 -1.9790291 -1.9790291 -1.9786506 -1.9786506 -1.9769895 -1.9769895 -1.9755860 -1.9755860 -1.9744887 -1.9744887 -1.9730496 -1.9730496 -0.1708488 -0.1708488 -0.0390306 -0.0390306 0.2185359 0.2185359 0.2618612 0.2618612 0.4321547 0.4321547 0.4414568 0.4414568 0.5319617 0.5319617 0.5618393 0.5618393 0.6143502 0.6143502 0.6659223 0.6659223 0.7888601 0.7888601 0.8911894 0.8911894 0.9077437 0.9077437 1.1184166 1.1184166 1.1239671 1.1239671 1.2517268 1.2517268 1.2674719 1.2674719 1.5729471 1.5729471 1.5866243 1.5866243 1.7079003 1.7079003 1.8559871 1.8559871 1.9893026 1.9893026 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 0.50000 0.42236 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249454 -5.7249454 -3.2486412 -3.2486412 -3.2392834 -3.2392834 -3.2138726 -3.2138726 -1.9852172 -1.9852172 -1.9848250 -1.9848250 -1.9824925 -1.9824925 -1.9800382 -1.9800382 -1.9790299 -1.9790299 -1.9786514 -1.9786514 -1.9769893 -1.9769893 -1.9755848 -1.9755848 -1.9744886 -1.9744886 -1.9730493 -1.9730493 -0.1706268 -0.1706268 -0.0387028 -0.0387028 0.2181910 0.2181910 0.2614503 0.2614503 0.4320806 0.4320806 0.4415539 0.4415539 0.5319889 0.5319889 0.5618761 0.5618761 0.6144170 0.6144170 0.6659630 0.6659630 0.7890183 0.7890183 0.8914543 0.8914543 0.9074037 0.9074037 1.1181010 1.1181010 1.1241374 1.1241374 1.2513128 1.2513128 1.2669918 1.2669918 1.5731284 1.5731284 1.5870129 1.5870129 1.7073067 1.7073067 1.8555730 1.8555730 1.9897339 1.9897339 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)) : 0.110 3947.402 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 0.50000 0.42291 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249452 -5.7249452 -3.2486446 -3.2486446 -3.2392830 -3.2392830 -3.2138723 -3.2138723 -1.9852163 -1.9852163 -1.9848250 -1.9848250 -1.9824934 -1.9824934 -1.9800355 -1.9800355 -1.9790307 -1.9790307 -1.9786521 -1.9786521 -1.9769891 -1.9769891 -1.9755836 -1.9755836 -1.9744886 -1.9744886 -1.9730490 -1.9730490 -0.1704060 -0.1704060 -0.0383762 -0.0383762 0.2178479 0.2178479 0.2610409 0.2610409 0.4320071 0.4320071 0.4416508 0.4416508 0.5320160 0.5320160 0.5619125 0.5619125 0.6144836 0.6144836 0.6660037 0.6660037 0.7891768 0.7891768 0.8917180 0.8917180 0.9070641 0.9070641 1.1177877 1.1177877 1.1243088 1.1243088 1.2508994 1.2508994 1.2665141 1.2665141 1.5733116 1.5733116 1.5874005 1.5874005 1.7067143 1.7067143 1.8551589 1.8551589 1.9901661 1.9901661 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 0.50000 0.42346 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249449 -5.7249449 -3.2486480 -3.2486480 -3.2392827 -3.2392827 -3.2138719 -3.2138719 -1.9852154 -1.9852154 -1.9848250 -1.9848250 -1.9824942 -1.9824942 -1.9800327 -1.9800327 -1.9790315 -1.9790315 -1.9786529 -1.9786529 -1.9769889 -1.9769889 -1.9755825 -1.9755825 -1.9744885 -1.9744885 -1.9730487 -1.9730487 -0.1701862 -0.1701862 -0.0380508 -0.0380508 0.2175066 0.2175066 0.2606328 0.2606328 0.4319340 0.4319340 0.4417475 0.4417475 0.5320428 0.5320428 0.5619487 0.5619487 0.6145501 0.6145501 0.6660443 0.6660443 0.7893354 0.7893354 0.8919803 0.8919803 0.9067250 0.9067250 1.1174767 1.1174767 1.1244814 1.1244814 1.2504866 1.2504866 1.2660388 1.2660388 1.5734967 1.5734967 1.5877869 1.5877869 1.7061233 1.7061233 1.8547451 1.8547451 1.9905991 1.9905991 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)) : 0.120 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 0.50000 0.42401 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249446 -5.7249446 -3.2486513 -3.2486513 -3.2392823 -3.2392823 -3.2138716 -3.2138716 -1.9852146 -1.9852146 -1.9848250 -1.9848250 -1.9824950 -1.9824950 -1.9800300 -1.9800300 -1.9790323 -1.9790323 -1.9786537 -1.9786537 -1.9769887 -1.9769887 -1.9755813 -1.9755813 -1.9744885 -1.9744885 -1.9730485 -1.9730485 -0.1699674 -0.1699674 -0.0377266 -0.0377266 0.2171671 0.2171671 0.2602262 0.2602262 0.4318616 0.4318616 0.4418440 0.4418440 0.5320695 0.5320695 0.5619845 0.5619845 0.6146165 0.6146165 0.6660848 0.6660848 0.7894943 0.7894943 0.8922413 0.8922413 0.9063863 0.9063863 1.1171681 1.1171681 1.1246552 1.1246552 1.2500744 1.2500744 1.2655659 1.2655659 1.5736835 1.5736835 1.5881723 1.5881723 1.7055335 1.7055335 1.8543316 1.8543316 1.9910330 1.9910330 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)) : 0.110 3947.402 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 0.50000 0.42456 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249444 -5.7249444 -3.2486547 -3.2486547 -3.2392819 -3.2392819 -3.2138713 -3.2138713 -1.9852137 -1.9852137 -1.9848250 -1.9848250 -1.9824958 -1.9824958 -1.9800272 -1.9800272 -1.9790331 -1.9790331 -1.9786544 -1.9786544 -1.9769885 -1.9769885 -1.9755802 -1.9755802 -1.9744884 -1.9744884 -1.9730482 -1.9730482 -0.1697498 -0.1697498 -0.0374036 -0.0374036 0.2168294 0.2168294 0.2598211 0.2598211 0.4317897 0.4317897 0.4419402 0.4419402 0.5320959 0.5320959 0.5620200 0.5620200 0.6146827 0.6146827 0.6661252 0.6661252 0.7896534 0.7896534 0.8925010 0.8925010 0.9060482 0.9060482 1.1168619 1.1168619 1.1248300 1.1248300 1.2496628 1.2496628 1.2650955 1.2650955 1.5738722 1.5738722 1.5885565 1.5885565 1.7049451 1.7049451 1.8539183 1.8539183 1.9914676 1.9914676 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 0.50000 0.42511 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249441 -5.7249441 -3.2486580 -3.2486580 -3.2392816 -3.2392816 -3.2138710 -3.2138710 -1.9852129 -1.9852129 -1.9848249 -1.9848249 -1.9824966 -1.9824966 -1.9800245 -1.9800245 -1.9790339 -1.9790339 -1.9786552 -1.9786552 -1.9769883 -1.9769883 -1.9755791 -1.9755791 -1.9744883 -1.9744883 -1.9730479 -1.9730479 -0.1695333 -0.1695333 -0.0370819 -0.0370819 0.2164935 0.2164935 0.2594174 0.2594174 0.4317183 0.4317183 0.4420362 0.4420362 0.5321222 0.5321222 0.5620553 0.5620553 0.6147487 0.6147487 0.6661655 0.6661655 0.7898127 0.7898127 0.8927593 0.8927593 0.9057105 0.9057105 1.1165580 1.1165580 1.1250061 1.1250061 1.2492518 1.2492518 1.2646275 1.2646275 1.5740627 1.5740627 1.5889396 1.5889396 1.7043580 1.7043580 1.8535054 1.8535054 1.9919029 1.9919029 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)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 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 0.50000 0.42566 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249439 -5.7249439 -3.2486613 -3.2486613 -3.2392812 -3.2392812 -3.2138707 -3.2138707 -1.9852121 -1.9852121 -1.9848249 -1.9848249 -1.9824973 -1.9824973 -1.9800218 -1.9800218 -1.9790347 -1.9790347 -1.9786559 -1.9786559 -1.9769881 -1.9769881 -1.9755780 -1.9755780 -1.9744883 -1.9744883 -1.9730476 -1.9730476 -0.1693178 -0.1693178 -0.0367615 -0.0367615 0.2161595 0.2161595 0.2590153 0.2590153 0.4316475 0.4316475 0.4421320 0.4421320 0.5321482 0.5321482 0.5620902 0.5620902 0.6148147 0.6148147 0.6662057 0.6662057 0.7899722 0.7899722 0.8930164 0.8930164 0.9053734 0.9053734 1.1162564 1.1162564 1.1251832 1.1251832 1.2488415 1.2488415 1.2641620 1.2641620 1.5742549 1.5742549 1.5893215 1.5893215 1.7037723 1.7037723 1.8530929 1.8530929 1.9923389 1.9923389 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)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42621 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249436 -5.7249436 -3.2486646 -3.2486646 -3.2392809 -3.2392809 -3.2138704 -3.2138704 -1.9852113 -1.9852113 -1.9848248 -1.9848248 -1.9824981 -1.9824981 -1.9800192 -1.9800192 -1.9790354 -1.9790354 -1.9786566 -1.9786566 -1.9769879 -1.9769879 -1.9755768 -1.9755768 -1.9744882 -1.9744882 -1.9730474 -1.9730474 -0.1691035 -0.1691035 -0.0364423 -0.0364423 0.2158273 0.2158273 0.2586146 0.2586146 0.4315772 0.4315772 0.4422275 0.4422275 0.5321741 0.5321741 0.5621249 0.5621249 0.6148804 0.6148804 0.6662457 0.6662457 0.7901319 0.7901319 0.8932720 0.8932720 0.9050369 0.9050369 1.1159572 1.1159572 1.1253613 1.1253613 1.2484318 1.2484318 1.2636989 1.2636989 1.5744489 1.5744489 1.5897022 1.5897022 1.7031879 1.7031879 1.8526809 1.8526809 1.9927756 1.9927756 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)) : 0.110 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 0.50000 0.42676 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249434 -5.7249434 -3.2486679 -3.2486679 -3.2392813 -3.2392813 -3.2138706 -3.2138706 -1.9852256 -1.9852256 -1.9848374 -1.9848374 -1.9825001 -1.9825001 -1.9800264 -1.9800264 -1.9790371 -1.9790371 -1.9786584 -1.9786584 -1.9769918 -1.9769918 -1.9755834 -1.9755834 -1.9744891 -1.9744891 -1.9730888 -1.9730888 -0.1688903 -0.1688903 -0.0361245 -0.0361245 0.2154969 0.2154969 0.2582153 0.2582153 0.4315071 0.4315071 0.4423197 0.4423197 0.5321994 0.5321994 0.5621544 0.5621544 0.6149459 0.6149459 0.6662835 0.6662835 0.7902887 0.7902887 0.8935262 0.8935262 0.9046996 0.9046996 1.1156603 1.1156603 1.1255393 1.1255393 1.2480216 1.2480216 1.2632383 1.2632383 1.5746432 1.5746432 1.5900807 1.5900807 1.7026000 1.7026000 1.8522659 1.8522659 1.9932083 1.9932083 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)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42731 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249431 -5.7249431 -3.2486711 -3.2486711 -3.2392810 -3.2392810 -3.2138703 -3.2138703 -1.9852247 -1.9852247 -1.9848374 -1.9848374 -1.9825009 -1.9825009 -1.9800238 -1.9800238 -1.9790378 -1.9790378 -1.9786592 -1.9786592 -1.9769916 -1.9769916 -1.9755823 -1.9755823 -1.9744890 -1.9744890 -1.9730885 -1.9730885 -0.1686783 -0.1686783 -0.0358079 -0.0358079 0.2151684 0.2151684 0.2578178 0.2578178 0.4314379 0.4314379 0.4424146 0.4424146 0.5322248 0.5322248 0.5621884 0.5621884 0.6150113 0.6150113 0.6663233 0.6663233 0.7904488 0.7904488 0.8937791 0.8937791 0.9043642 0.9043642 1.1153659 1.1153659 1.1257196 1.1257196 1.2476134 1.2476134 1.2627803 1.2627803 1.5748406 1.5748406 1.5904589 1.5904589 1.7020183 1.7020183 1.8518549 1.8518549 1.9936461 1.9936461 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)) : 0.110 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 0.50000 0.42786 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249429 -5.7249429 -3.2486743 -3.2486743 -3.2392806 -3.2392806 -3.2138700 -3.2138700 -1.9852239 -1.9852239 -1.9848374 -1.9848374 -1.9825016 -1.9825016 -1.9800212 -1.9800212 -1.9790386 -1.9790386 -1.9786599 -1.9786599 -1.9769914 -1.9769914 -1.9755812 -1.9755812 -1.9744890 -1.9744890 -1.9730883 -1.9730883 -0.1684673 -0.1684673 -0.0354926 -0.0354926 0.2148418 0.2148418 0.2574220 0.2574220 0.4313693 0.4313693 0.4425093 0.4425093 0.5322501 0.5322501 0.5622222 0.5622222 0.6150765 0.6150765 0.6663630 0.6663630 0.7906089 0.7906089 0.8940306 0.8940306 0.9040295 0.9040295 1.1150738 1.1150738 1.1259009 1.1259009 1.2472058 1.2472058 1.2623248 1.2623248 1.5750398 1.5750398 1.5908360 1.5908360 1.7014381 1.7014381 1.8514445 1.8514445 1.9940844 1.9940844 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)) : 0.110 4016.653 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42841 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249426 -5.7249426 -3.2486775 -3.2486775 -3.2392803 -3.2392803 -3.2138697 -3.2138697 -1.9852232 -1.9852232 -1.9848373 -1.9848373 -1.9825024 -1.9825024 -1.9800186 -1.9800186 -1.9790393 -1.9790393 -1.9786606 -1.9786606 -1.9769912 -1.9769912 -1.9755801 -1.9755801 -1.9744889 -1.9744889 -1.9730880 -1.9730880 -0.1682575 -0.1682575 -0.0351787 -0.0351787 0.2145171 0.2145171 0.2570278 0.2570278 0.4313012 0.4313012 0.4426036 0.4426036 0.5322751 0.5322751 0.5622557 0.5622557 0.6151416 0.6151416 0.6664026 0.6664026 0.7907692 0.7907692 0.8942808 0.8942808 0.9036954 0.9036954 1.1147840 1.1147840 1.1260832 1.1260832 1.2467991 1.2467991 1.2618719 1.2618719 1.5752407 1.5752407 1.5912117 1.5912117 1.7008592 1.7008592 1.8510348 1.8510348 1.9945232 1.9945232 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42896 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249424 -5.7249424 -3.2486807 -3.2486807 -3.2392799 -3.2392799 -3.2138694 -3.2138694 -1.9852224 -1.9852224 -1.9848373 -1.9848373 -1.9825031 -1.9825031 -1.9800160 -1.9800160 -1.9790401 -1.9790401 -1.9786613 -1.9786613 -1.9769910 -1.9769910 -1.9755790 -1.9755790 -1.9744889 -1.9744889 -1.9730878 -1.9730878 -0.1680489 -0.1680489 -0.0348661 -0.0348661 0.2141943 0.2141943 0.2566352 0.2566352 0.4312336 0.4312336 0.4426976 0.4426976 0.5323000 0.5323000 0.5622889 0.5622889 0.6152064 0.6152064 0.6664421 0.6664421 0.7909297 0.7909297 0.8945296 0.8945296 0.9033621 0.9033621 1.1144966 1.1144966 1.1262665 1.1262665 1.2463931 1.2463931 1.2614214 1.2614214 1.5754432 1.5754432 1.5915862 1.5915862 1.7002817 1.7002817 1.8506258 1.8506258 1.9949625 1.9949625 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42952 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249421 -5.7249421 -3.2486838 -3.2486838 -3.2392796 -3.2392796 -3.2138691 -3.2138691 -1.9852216 -1.9852216 -1.9848373 -1.9848373 -1.9825038 -1.9825038 -1.9800135 -1.9800135 -1.9790408 -1.9790408 -1.9786620 -1.9786620 -1.9769908 -1.9769908 -1.9755780 -1.9755780 -1.9744888 -1.9744888 -1.9730875 -1.9730875 -0.1678414 -0.1678414 -0.0345550 -0.0345550 0.2138734 0.2138734 0.2562443 0.2562443 0.4311666 0.4311666 0.4427913 0.4427913 0.5323246 0.5323246 0.5623218 0.5623218 0.6152710 0.6152710 0.6664814 0.6664814 0.7910902 0.7910902 0.8947769 0.8947769 0.9030294 0.9030294 1.1142116 1.1142116 1.1264507 1.1264507 1.2459878 1.2459878 1.2609736 1.2609736 1.5756474 1.5756474 1.5919593 1.5919593 1.6997057 1.6997057 1.8502175 1.8502175 1.9954021 1.9954021 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43007 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249419 -5.7249419 -3.2486869 -3.2486869 -3.2392792 -3.2392792 -3.2138689 -3.2138689 -1.9852209 -1.9852209 -1.9848372 -1.9848372 -1.9825046 -1.9825046 -1.9800110 -1.9800110 -1.9790415 -1.9790415 -1.9786627 -1.9786627 -1.9769906 -1.9769906 -1.9755769 -1.9755769 -1.9744887 -1.9744887 -1.9730873 -1.9730873 -0.1676351 -0.1676351 -0.0342452 -0.0342452 0.2135545 0.2135545 0.2558552 0.2558552 0.4311001 0.4311001 0.4428846 0.4428846 0.5323490 0.5323490 0.5623544 0.5623544 0.6153354 0.6153354 0.6665206 0.6665206 0.7912509 0.7912509 0.8950228 0.8950228 0.9026974 0.9026974 1.1139289 1.1139289 1.1266358 1.1266358 1.2455834 1.2455834 1.2605284 1.2605284 1.5758533 1.5758533 1.5923311 1.5923311 1.6991311 1.6991311 1.8498101 1.8498101 1.9958421 1.9958421 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)) : 0.110 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 0.50000 0.43062 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249416 -5.7249416 -3.2486900 -3.2486900 -3.2392789 -3.2392789 -3.2138686 -3.2138686 -1.9852201 -1.9852201 -1.9848372 -1.9848372 -1.9825053 -1.9825053 -1.9800085 -1.9800085 -1.9790422 -1.9790422 -1.9786633 -1.9786633 -1.9769905 -1.9769905 -1.9755759 -1.9755759 -1.9744887 -1.9744887 -1.9730871 -1.9730871 -0.1674300 -0.1674300 -0.0339368 -0.0339368 0.2132375 0.2132375 0.2554678 0.2554678 0.4310341 0.4310341 0.4429776 0.4429776 0.5323732 0.5323732 0.5623867 0.5623867 0.6153996 0.6153996 0.6665596 0.6665596 0.7914117 0.7914117 0.8952673 0.8952673 0.9023662 0.9023662 1.1136487 1.1136487 1.1268219 1.1268219 1.2451799 1.2451799 1.2600857 1.2600857 1.5760608 1.5760608 1.5927016 1.5927016 1.6985580 1.6985580 1.8494035 1.8494035 1.9962825 1.9962825 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)) : 0.110 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 0.50000 0.43117 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249414 -5.7249414 -3.2486931 -3.2486931 -3.2392786 -3.2392786 -3.2138683 -3.2138683 -1.9852194 -1.9852194 -1.9848371 -1.9848371 -1.9825060 -1.9825060 -1.9800060 -1.9800060 -1.9790430 -1.9790430 -1.9786640 -1.9786640 -1.9769903 -1.9769903 -1.9755748 -1.9755748 -1.9744886 -1.9744886 -1.9730868 -1.9730868 -0.1672260 -0.1672260 -0.0336298 -0.0336298 0.2129224 0.2129224 0.2550821 0.2550821 0.4309687 0.4309687 0.4430703 0.4430703 0.5323973 0.5323973 0.5624187 0.5624187 0.6154636 0.6154636 0.6665986 0.6665986 0.7915726 0.7915726 0.8955103 0.8955103 0.9020357 0.9020357 1.1133707 1.1133707 1.1270088 1.1270088 1.2447771 1.2447771 1.2596457 1.2596457 1.5762699 1.5762699 1.5930707 1.5930707 1.6979863 1.6979863 1.8489977 1.8489977 1.9967231 1.9967231 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 0.50000 0.43172 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249412 -5.7249412 -3.2486961 -3.2486961 -3.2392782 -3.2392782 -3.2138680 -3.2138680 -1.9852187 -1.9852187 -1.9848371 -1.9848371 -1.9825067 -1.9825067 -1.9800035 -1.9800035 -1.9790437 -1.9790437 -1.9786647 -1.9786647 -1.9769901 -1.9769901 -1.9755738 -1.9755738 -1.9744885 -1.9744885 -1.9730866 -1.9730866 -0.1670233 -0.1670233 -0.0333243 -0.0333243 0.2126093 0.2126093 0.2546982 0.2546982 0.4309038 0.4309038 0.4431626 0.4431626 0.5324211 0.5324211 0.5624504 0.5624504 0.6155273 0.6155273 0.6666373 0.6666373 0.7917335 0.7917335 0.8957519 0.8957519 0.9017060 0.9017060 1.1130952 1.1130952 1.1271966 1.1271966 1.2443753 1.2443753 1.2592083 1.2592083 1.5764806 1.5764806 1.5934383 1.5934383 1.6974161 1.6974161 1.8485930 1.8485930 1.9971639 1.9971639 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 0.50000 0.43227 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249409 -5.7249409 -3.2486992 -3.2486992 -3.2392779 -3.2392779 -3.2138677 -3.2138677 -1.9852180 -1.9852180 -1.9848370 -1.9848370 -1.9825074 -1.9825074 -1.9800011 -1.9800011 -1.9790444 -1.9790444 -1.9786654 -1.9786654 -1.9769899 -1.9769899 -1.9755727 -1.9755727 -1.9744885 -1.9744885 -1.9730863 -1.9730863 -0.1668218 -0.1668218 -0.0330202 -0.0330202 0.2122982 0.2122982 0.2543161 0.2543161 0.4308395 0.4308395 0.4432545 0.4432545 0.5324447 0.5324447 0.5624818 0.5624818 0.6155908 0.6155908 0.6666759 0.6666759 0.7918945 0.7918945 0.8959920 0.8959920 0.9013772 0.9013772 1.1128220 1.1128220 1.1273853 1.1273853 1.2439743 1.2439743 1.2587736 1.2587736 1.5766929 1.5766929 1.5938046 1.5938046 1.6968473 1.6968473 1.8481892 1.8481892 1.9976049 1.9976049 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)) : 0.040 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 0.50000 0.43282 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249407 -5.7249407 -3.2487022 -3.2487022 -3.2392776 -3.2392776 -3.2138675 -3.2138675 -1.9852173 -1.9852173 -1.9848369 -1.9848369 -1.9825081 -1.9825081 -1.9799987 -1.9799987 -1.9790450 -1.9790450 -1.9786660 -1.9786660 -1.9769897 -1.9769897 -1.9755717 -1.9755717 -1.9744884 -1.9744884 -1.9730861 -1.9730861 -0.1666215 -0.1666215 -0.0327176 -0.0327176 0.2119890 0.2119890 0.2539359 0.2539359 0.4307757 0.4307757 0.4433460 0.4433460 0.5324681 0.5324681 0.5625130 0.5625130 0.6156541 0.6156541 0.6667144 0.6667144 0.7920556 0.7920556 0.8962306 0.8962306 0.9010492 0.9010492 1.1125511 1.1125511 1.1275748 1.1275748 1.2435742 1.2435742 1.2583415 1.2583415 1.5769067 1.5769067 1.5941694 1.5941694 1.6962801 1.6962801 1.8477864 1.8477864 1.9980461 1.9980461 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 0.50000 0.43337 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249405 -5.7249405 -3.2487052 -3.2487052 -3.2392773 -3.2392773 -3.2138672 -3.2138672 -1.9852167 -1.9852167 -1.9848368 -1.9848368 -1.9825088 -1.9825088 -1.9799963 -1.9799963 -1.9790457 -1.9790457 -1.9786667 -1.9786667 -1.9769895 -1.9769895 -1.9755707 -1.9755707 -1.9744884 -1.9744884 -1.9730858 -1.9730858 -0.1664224 -0.1664224 -0.0324165 -0.0324165 0.2116819 0.2116819 0.2535575 0.2535575 0.4307124 0.4307124 0.4434372 0.4434372 0.5324913 0.5324913 0.5625438 0.5625438 0.6157172 0.6157172 0.6667526 0.6667526 0.7922167 0.7922167 0.8964678 0.8964678 0.9007220 0.9007220 1.1122827 1.1122827 1.1277651 1.1277651 1.2431751 1.2431751 1.2579121 1.2579121 1.5771221 1.5771221 1.5945327 1.5945327 1.6957144 1.6957144 1.8473847 1.8473847 1.9984874 1.9984874 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 0.50000 0.43392 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249402 -5.7249402 -3.2487081 -3.2487081 -3.2392769 -3.2392769 -3.2138669 -3.2138669 -1.9852160 -1.9852160 -1.9848367 -1.9848367 -1.9825095 -1.9825095 -1.9799939 -1.9799939 -1.9790464 -1.9790464 -1.9786673 -1.9786673 -1.9769893 -1.9769893 -1.9755696 -1.9755696 -1.9744883 -1.9744883 -1.9730856 -1.9730856 -0.1662245 -0.1662245 -0.0321169 -0.0321169 0.2113767 0.2113767 0.2531810 0.2531810 0.4306497 0.4306497 0.4435279 0.4435279 0.5325143 0.5325143 0.5625744 0.5625744 0.6157800 0.6157800 0.6667908 0.6667908 0.7923778 0.7923778 0.8967034 0.8967034 0.9003957 0.9003957 1.1120166 1.1120166 1.1279561 1.1279561 1.2427769 1.2427769 1.2574854 1.2574854 1.5773390 1.5773390 1.5948945 1.5948945 1.6951503 1.6951503 1.8469841 1.8469841 1.9989287 1.9989287 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 0.50000 0.43447 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249400 -5.7249400 -3.2487110 -3.2487110 -3.2392766 -3.2392766 -3.2138667 -3.2138667 -1.9852154 -1.9852154 -1.9848366 -1.9848366 -1.9825101 -1.9825101 -1.9799915 -1.9799915 -1.9790471 -1.9790471 -1.9786680 -1.9786680 -1.9769892 -1.9769892 -1.9755686 -1.9755686 -1.9744882 -1.9744882 -1.9730854 -1.9730854 -0.1660279 -0.1660279 -0.0318188 -0.0318188 0.2110736 0.2110736 0.2528064 0.2528064 0.4305875 0.4305875 0.4436183 0.4436183 0.5325371 0.5325371 0.5626046 0.5626046 0.6158425 0.6158425 0.6668287 0.6668287 0.7925389 0.7925389 0.8969376 0.8969376 0.9000704 0.9000704 1.1117529 1.1117529 1.1281480 1.1281480 1.2423797 1.2423797 1.2570614 1.2570614 1.5775575 1.5775575 1.5952548 1.5952548 1.6945877 1.6945877 1.8465848 1.8465848 1.9993701 1.9993701 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 0.50000 0.43502 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249398 -5.7249398 -3.2487140 -3.2487140 -3.2392763 -3.2392763 -3.2138664 -3.2138664 -1.9852147 -1.9852147 -1.9848365 -1.9848365 -1.9825108 -1.9825108 -1.9799892 -1.9799892 -1.9790477 -1.9790477 -1.9786686 -1.9786686 -1.9769890 -1.9769890 -1.9755676 -1.9755676 -1.9744882 -1.9744882 -1.9730851 -1.9730851 -0.1658325 -0.1658325 -0.0315223 -0.0315223 0.2107725 0.2107725 0.2524337 0.2524337 0.4305259 0.4305259 0.4437082 0.4437082 0.5325597 0.5325597 0.5626346 0.5626346 0.6159048 0.6159048 0.6668665 0.6668665 0.7927001 0.7927001 0.8971702 0.8971702 0.8997460 0.8997460 1.1114915 1.1114915 1.1283405 1.1283405 1.2419836 1.2419836 1.2566401 1.2566401 1.5777774 1.5777774 1.5956136 1.5956136 1.6940266 1.6940266 1.8461866 1.8461866 1.9998115 1.9998115 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) : 0.0 Wall Time for VxV (hns) : 0.0 70 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)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43557 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249395 -5.7249395 -3.2487168 -3.2487168 -3.2392760 -3.2392760 -3.2138661 -3.2138661 -1.9852141 -1.9852141 -1.9848364 -1.9848364 -1.9825115 -1.9825115 -1.9799869 -1.9799869 -1.9790484 -1.9790484 -1.9786693 -1.9786693 -1.9769888 -1.9769888 -1.9755666 -1.9755666 -1.9744881 -1.9744881 -1.9730849 -1.9730849 -0.1656384 -0.1656384 -0.0312273 -0.0312273 0.2104735 0.2104735 0.2520630 0.2520630 0.4304648 0.4304648 0.4437977 0.4437977 0.5325820 0.5325820 0.5626643 0.5626643 0.6159668 0.6159668 0.6669041 0.6669041 0.7928612 0.7928612 0.8974013 0.8974013 0.8994225 0.8994225 1.1112325 1.1112325 1.1285338 1.1285338 1.2415884 1.2415884 1.2562216 1.2562216 1.5779987 1.5779987 1.5959708 1.5959708 1.6934671 1.6934671 1.8457896 1.8457896 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 70 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)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43612 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249393 -5.7249393 -3.2487197 -3.2487197 -3.2392757 -3.2392757 -3.2138659 -3.2138659 -1.9852135 -1.9852135 -1.9848363 -1.9848363 -1.9825121 -1.9825121 -1.9799846 -1.9799846 -1.9790490 -1.9790490 -1.9786699 -1.9786699 -1.9769886 -1.9769886 -1.9755657 -1.9755657 -1.9744880 -1.9744880 -1.9730846 -1.9730846 -0.1654455 -0.1654455 -0.0309338 -0.0309338 0.2101765 0.2101765 0.2516942 0.2516942 0.4304042 0.4304042 0.4438867 0.4438867 0.5326042 0.5326042 0.5626938 0.5626938 0.6160285 0.6160285 0.6669415 0.6669415 0.7930223 0.7930223 0.8976308 0.8976308 0.8991000 0.8991000 1.1109759 1.1109759 1.1287277 1.1287277 1.2411943 1.2411943 1.2558059 1.2558059 1.5782216 1.5782216 1.5963265 1.5963265 1.6929092 1.6929092 1.8453940 1.8453940 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 70 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 0.50000 0.43667 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249391 -5.7249391 -3.2487226 -3.2487226 -3.2392754 -3.2392754 -3.2138656 -3.2138656 -1.9852129 -1.9852129 -1.9848361 -1.9848361 -1.9825128 -1.9825128 -1.9799823 -1.9799823 -1.9790496 -1.9790496 -1.9786705 -1.9786705 -1.9769884 -1.9769884 -1.9755647 -1.9755647 -1.9744880 -1.9744880 -1.9730844 -1.9730844 -0.1652539 -0.1652539 -0.0306420 -0.0306420 0.2098816 0.2098816 0.2513275 0.2513275 0.4303442 0.4303442 0.4439754 0.4439754 0.5326262 0.5326262 0.5627229 0.5627229 0.6160900 0.6160900 0.6669787 0.6669787 0.7931833 0.7931833 0.8978588 0.8978588 0.8987786 0.8987786 1.1107216 1.1107216 1.1289223 1.1289223 1.2408012 1.2408012 1.2553929 1.2553929 1.5784458 1.5784458 1.5966805 1.5966805 1.6923529 1.6923529 1.8449997 1.8449997 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 70 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 0.50000 0.43722 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249388 -5.7249388 -3.2487246 -3.2487246 -3.2392746 -3.2392746 -3.2138651 -3.2138651 -1.9852123 -1.9852123 -1.9848354 -1.9848354 -1.9824848 -1.9824848 -1.9799722 -1.9799722 -1.9790502 -1.9790502 -1.9786458 -1.9786458 -1.9769876 -1.9769876 -1.9755547 -1.9755547 -1.9744821 -1.9744821 -1.9730782 -1.9730782 -0.1650631 -0.1650631 -0.0303518 -0.0303518 0.2095892 0.2095892 0.2509632 0.2509632 0.4302875 0.4302875 0.4440638 0.4440638 0.5326509 0.5326509 0.5627540 0.5627540 0.6161539 0.6161539 0.6670190 0.6670190 0.7933447 0.7933447 0.8980906 0.8980906 0.8984582 0.8984582 1.1104705 1.1104705 1.1291177 1.1291177 1.2404098 1.2404098 1.2549848 1.2549848 1.5786724 1.5786724 1.5970343 1.5970343 1.6917985 1.6917985 1.8446085 1.8446085 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43778 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249386 -5.7249386 -3.2487274 -3.2487274 -3.2392743 -3.2392743 -3.2138648 -3.2138648 -1.9852117 -1.9852117 -1.9848353 -1.9848353 -1.9824854 -1.9824854 -1.9799699 -1.9799699 -1.9790508 -1.9790508 -1.9786464 -1.9786464 -1.9769875 -1.9769875 -1.9755538 -1.9755538 -1.9744820 -1.9744820 -1.9730780 -1.9730780 -0.1648741 -0.1648741 -0.0300632 -0.0300632 0.2092984 0.2092984 0.2506005 0.2506005 0.4302285 0.4302285 0.4441515 0.4441515 0.5326724 0.5326724 0.5627825 0.5627825 0.6162148 0.6162148 0.6670558 0.6670558 0.7935057 0.7935057 0.8981388 0.8981388 0.8983154 0.8983154 1.1102209 1.1102209 1.1293136 1.1293136 1.2400190 1.2400190 1.2545774 1.2545774 1.5788995 1.5788995 1.5973850 1.5973850 1.6912455 1.6912455 1.8442170 1.8442170 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 70 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)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43833 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249383 -5.7249383 -3.2487301 -3.2487301 -3.2392739 -3.2392739 -3.2138646 -3.2138646 -1.9852112 -1.9852112 -1.9848352 -1.9848352 -1.9824861 -1.9824861 -1.9799677 -1.9799677 -1.9790514 -1.9790514 -1.9786471 -1.9786471 -1.9769873 -1.9769873 -1.9755528 -1.9755528 -1.9744820 -1.9744820 -1.9730778 -1.9730778 -0.1646864 -0.1646864 -0.0297762 -0.0297762 0.2090097 0.2090097 0.2502399 0.2502399 0.4301701 0.4301701 0.4442388 0.4442388 0.5326938 0.5326938 0.5628108 0.5628108 0.6162754 0.6162754 0.6670925 0.6670925 0.7936665 0.7936665 0.8978205 0.8978205 0.8985387 0.8985387 1.1099738 1.1099738 1.1295100 1.1295100 1.2396293 1.2396293 1.2541728 1.2541728 1.5791279 1.5791279 1.5977340 1.5977340 1.6906942 1.6906942 1.8438270 1.8438270 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.43888 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249381 -5.7249381 -3.2487329 -3.2487329 -3.2392737 -3.2392737 -3.2138643 -3.2138643 -1.9852106 -1.9852106 -1.9848350 -1.9848350 -1.9824868 -1.9824868 -1.9799655 -1.9799655 -1.9790520 -1.9790520 -1.9786477 -1.9786477 -1.9769871 -1.9769871 -1.9755519 -1.9755519 -1.9744819 -1.9744819 -1.9730776 -1.9730776 -0.1645000 -0.1645000 -0.0294910 -0.0294910 0.2087231 0.2087231 0.2498814 0.2498814 0.4301122 0.4301122 0.4443255 0.4443255 0.5327149 0.5327149 0.5628388 0.5628388 0.6163357 0.6163357 0.6671289 0.6671289 0.7938273 0.7938273 0.8975033 0.8975033 0.8987603 0.8987603 1.1097289 1.1097289 1.1297070 1.1297070 1.2392408 1.2392408 1.2537710 1.2537710 1.5793576 1.5793576 1.5980814 1.5980814 1.6901445 1.6901445 1.8434386 1.8434386 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 70 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 0.50000 0.43943 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249379 -5.7249379 -3.2487356 -3.2487356 -3.2392734 -3.2392734 -3.2138641 -3.2138641 -1.9852101 -1.9852101 -1.9848349 -1.9848349 -1.9824874 -1.9824874 -1.9799633 -1.9799633 -1.9790526 -1.9790526 -1.9786484 -1.9786484 -1.9769869 -1.9769869 -1.9755510 -1.9755510 -1.9744819 -1.9744819 -1.9730774 -1.9730774 -0.1643149 -0.1643149 -0.0292073 -0.0292073 0.2084387 0.2084387 0.2495250 0.2495250 0.4300548 0.4300548 0.4444118 0.4444118 0.5327359 0.5327359 0.5628665 0.5628665 0.6163956 0.6163956 0.6671652 0.6671652 0.7939879 0.7939879 0.8971873 0.8971873 0.8989804 0.8989804 1.1094865 1.1094865 1.1299045 1.1299045 1.2388534 1.2388534 1.2533721 1.2533721 1.5795887 1.5795887 1.5984270 1.5984270 1.6895965 1.6895965 1.8430517 1.8430517 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 70 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 0.50000 0.43998 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249377 -5.7249377 -3.2487383 -3.2487383 -3.2392731 -3.2392731 -3.2138638 -3.2138638 -1.9852095 -1.9852095 -1.9848347 -1.9848347 -1.9824881 -1.9824881 -1.9799611 -1.9799611 -1.9790532 -1.9790532 -1.9786490 -1.9786490 -1.9769868 -1.9769868 -1.9755501 -1.9755501 -1.9744818 -1.9744818 -1.9730771 -1.9730771 -0.1641311 -0.1641311 -0.0289254 -0.0289254 0.2081564 0.2081564 0.2491708 0.2491708 0.4299980 0.4299980 0.4444976 0.4444976 0.5327566 0.5327566 0.5628939 0.5628939 0.6164553 0.6164553 0.6672013 0.6672013 0.7941484 0.7941484 0.8968724 0.8968724 0.8991989 0.8991989 1.1092464 1.1092464 1.1301025 1.1301025 1.2384673 1.2384673 1.2529761 1.2529761 1.5798211 1.5798211 1.5987709 1.5987709 1.6890502 1.6890502 1.8426664 1.8426664 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 70 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 0.50000 0.44053 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249375 -5.7249375 -3.2487410 -3.2487410 -3.2392728 -3.2392728 -3.2138636 -3.2138636 -1.9852090 -1.9852090 -1.9848345 -1.9848345 -1.9824887 -1.9824887 -1.9799590 -1.9799590 -1.9790538 -1.9790538 -1.9786497 -1.9786497 -1.9769866 -1.9769866 -1.9755491 -1.9755491 -1.9744818 -1.9744818 -1.9730769 -1.9730769 -0.1639487 -0.1639487 -0.0286452 -0.0286452 0.2078762 0.2078762 0.2488187 0.2488187 0.4299417 0.4299417 0.4445828 0.4445828 0.5327771 0.5327771 0.5629211 0.5629211 0.6165146 0.6165146 0.6672371 0.6672371 0.7943088 0.7943088 0.8965588 0.8965588 0.8994157 0.8994157 1.1090087 1.1090087 1.1303011 1.1303011 1.2380825 1.2380825 1.2525830 1.2525830 1.5800547 1.5800547 1.5991130 1.5991130 1.6885057 1.6885057 1.8422827 1.8422827 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44108 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249373 -5.7249373 -3.2487436 -3.2487436 -3.2392725 -3.2392725 -3.2138633 -3.2138633 -1.9852085 -1.9852085 -1.9848344 -1.9848344 -1.9824894 -1.9824894 -1.9799568 -1.9799568 -1.9790544 -1.9790544 -1.9786503 -1.9786503 -1.9769864 -1.9769864 -1.9755482 -1.9755482 -1.9744817 -1.9744817 -1.9730767 -1.9730767 -0.1637675 -0.1637675 -0.0283668 -0.0283668 0.2075982 0.2075982 0.2484689 0.2484689 0.4298859 0.4298859 0.4446676 0.4446676 0.5327975 0.5327975 0.5629479 0.5629479 0.6165737 0.6165737 0.6672728 0.6672728 0.7944690 0.7944690 0.8962463 0.8962463 0.8996310 0.8996310 1.1087733 1.1087733 1.1305000 1.1305000 1.2376989 1.2376989 1.2521927 1.2521927 1.5802896 1.5802896 1.5994533 1.5994533 1.6879629 1.6879629 1.8419008 1.8419008 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44163 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249371 -5.7249371 -3.2487463 -3.2487463 -3.2392722 -3.2392722 -3.2138631 -3.2138631 -1.9852080 -1.9852080 -1.9848342 -1.9848342 -1.9824900 -1.9824900 -1.9799547 -1.9799547 -1.9790549 -1.9790549 -1.9786509 -1.9786509 -1.9769863 -1.9769863 -1.9755473 -1.9755473 -1.9744817 -1.9744817 -1.9730765 -1.9730765 -0.1635878 -0.1635878 -0.0280900 -0.0280900 0.2073223 0.2073223 0.2481212 0.2481212 0.4298307 0.4298307 0.4447518 0.4447518 0.5328176 0.5328176 0.5629745 0.5629745 0.6166323 0.6166323 0.6673082 0.6673082 0.7946290 0.7946290 0.8959351 0.8959351 0.8998445 0.8998445 1.1085403 1.1085403 1.1306994 1.1306994 1.2373166 1.2373166 1.2518054 1.2518054 1.5805257 1.5805257 1.5997917 1.5997917 1.6874218 1.6874218 1.8415205 1.8415205 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44218 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249369 -5.7249369 -3.2487489 -3.2487489 -3.2392719 -3.2392719 -3.2138629 -3.2138629 -1.9852075 -1.9852075 -1.9848340 -1.9848340 -1.9824906 -1.9824906 -1.9799526 -1.9799526 -1.9790555 -1.9790555 -1.9786515 -1.9786515 -1.9769861 -1.9769861 -1.9755464 -1.9755464 -1.9744816 -1.9744816 -1.9730763 -1.9730763 -0.1634094 -0.1634094 -0.0278151 -0.0278151 0.2070486 0.2070486 0.2477758 0.2477758 0.4297760 0.4297760 0.4448356 0.4448356 0.5328375 0.5328375 0.5630008 0.5630008 0.6166907 0.6166907 0.6673434 0.6673434 0.7947888 0.7947888 0.8956251 0.8956251 0.9000565 0.9000565 1.1083096 1.1083096 1.1308992 1.1308992 1.2369356 1.2369356 1.2514210 1.2514210 1.5807631 1.5807631 1.6001283 1.6001283 1.6868826 1.6868826 1.8411421 1.8411421 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44273 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249367 -5.7249367 -3.2487515 -3.2487515 -3.2392716 -3.2392716 -3.2138626 -3.2138626 -1.9852071 -1.9852071 -1.9848339 -1.9848339 -1.9824913 -1.9824913 -1.9799506 -1.9799506 -1.9790561 -1.9790561 -1.9786522 -1.9786522 -1.9769859 -1.9769859 -1.9755455 -1.9755455 -1.9744816 -1.9744816 -1.9730761 -1.9730761 -0.1632323 -0.1632323 -0.0275419 -0.0275419 0.2067771 0.2067771 0.2474326 0.2474326 0.4297218 0.4297218 0.4449187 0.4449187 0.5328573 0.5328573 0.5630268 0.5630268 0.6167487 0.6167487 0.6673784 0.6673784 0.7949485 0.7949485 0.8953165 0.8953165 0.9002668 0.9002668 1.1080813 1.1080813 1.1310994 1.1310994 1.2365560 1.2365560 1.2510395 1.2510395 1.5810016 1.5810016 1.6004631 1.6004631 1.6863452 1.6863452 1.8407654 1.8407654 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44328 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249365 -5.7249365 -3.2487540 -3.2487540 -3.2392713 -3.2392713 -3.2138624 -3.2138624 -1.9852066 -1.9852066 -1.9848337 -1.9848337 -1.9824919 -1.9824919 -1.9799485 -1.9799485 -1.9790566 -1.9790566 -1.9786528 -1.9786528 -1.9769857 -1.9769857 -1.9755447 -1.9755447 -1.9744815 -1.9744815 -1.9730759 -1.9730759 -0.1630567 -0.1630567 -0.0272705 -0.0272705 0.2065078 0.2065078 0.2470917 0.2470917 0.4296682 0.4296682 0.4450014 0.4450014 0.5328768 0.5328768 0.5630526 0.5630526 0.6168064 0.6168064 0.6674132 0.6674132 0.7951078 0.7951078 0.8950091 0.8950091 0.9004754 0.9004754 1.1078554 1.1078554 1.1312999 1.1312999 1.2361777 1.2361777 1.2506610 1.2506610 1.5812413 1.5812413 1.6007959 1.6007959 1.6858096 1.6858096 1.8403907 1.8403907 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 70 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)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44383 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249363 -5.7249363 -3.2487566 -3.2487566 -3.2392711 -3.2392711 -3.2138622 -3.2138622 -1.9852062 -1.9852062 -1.9848335 -1.9848335 -1.9824925 -1.9824925 -1.9799465 -1.9799465 -1.9790572 -1.9790572 -1.9786534 -1.9786534 -1.9769856 -1.9769856 -1.9755438 -1.9755438 -1.9744815 -1.9744815 -1.9730757 -1.9730757 -0.1628824 -0.1628824 -0.0270010 -0.0270010 0.2062407 0.2062407 0.2467532 0.2467532 0.4296151 0.4296151 0.4450835 0.4450835 0.5328961 0.5328961 0.5630781 0.5630781 0.6168637 0.6168637 0.6674477 0.6674477 0.7952670 0.7952670 0.8947031 0.8947031 0.9006823 0.9006823 1.1076318 1.1076318 1.1315007 1.1315007 1.2358009 1.2358009 1.2502855 1.2502855 1.5814821 1.5814821 1.6011268 1.6011268 1.6852758 1.6852758 1.8400178 1.8400178 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44438 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249361 -5.7249361 -3.2487591 -3.2487591 -3.2392708 -3.2392708 -3.2138619 -3.2138619 -1.9852057 -1.9852057 -1.9848333 -1.9848333 -1.9824931 -1.9824931 -1.9799445 -1.9799445 -1.9790577 -1.9790577 -1.9786540 -1.9786540 -1.9769854 -1.9769854 -1.9755429 -1.9755429 -1.9744814 -1.9744814 -1.9730755 -1.9730755 -0.1627095 -0.1627095 -0.0267332 -0.0267332 0.2059758 0.2059758 0.2464170 0.2464170 0.4295625 0.4295625 0.4451650 0.4451650 0.5329152 0.5329152 0.5631033 0.5631033 0.6169206 0.6169206 0.6674820 0.6674820 0.7954259 0.7954259 0.8943985 0.8943985 0.9008875 0.9008875 1.1074105 1.1074105 1.1317018 1.1317018 1.2354255 1.2354255 1.2499130 1.2499130 1.5817240 1.5817240 1.6014557 1.6014557 1.6847440 1.6847440 1.8396468 1.8396468 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 70 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)) : 0.120 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 0.50000 0.44493 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249359 -5.7249359 -3.2487616 -3.2487616 -3.2392705 -3.2392705 -3.2138617 -3.2138617 -1.9852053 -1.9852053 -1.9848331 -1.9848331 -1.9824937 -1.9824937 -1.9799425 -1.9799425 -1.9790582 -1.9790582 -1.9786546 -1.9786546 -1.9769853 -1.9769853 -1.9755421 -1.9755421 -1.9744814 -1.9744814 -1.9730753 -1.9730753 -0.1625379 -0.1625379 -0.0264674 -0.0264674 0.2057131 0.2057131 0.2460831 0.2460831 0.4295104 0.4295104 0.4452460 0.4452460 0.5329341 0.5329341 0.5631282 0.5631282 0.6169772 0.6169772 0.6675161 0.6675161 0.7955845 0.7955845 0.8940953 0.8940953 0.9010911 0.9010911 1.1071916 1.1071916 1.1319032 1.1319032 1.2350515 1.2350515 1.2495435 1.2495435 1.5819670 1.5819670 1.6017827 1.6017827 1.6842140 1.6842140 1.8392778 1.8392778 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44548 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249357 -5.7249357 -3.2487640 -3.2487640 -3.2392703 -3.2392703 -3.2138615 -3.2138615 -1.9852049 -1.9852049 -1.9848329 -1.9848329 -1.9824943 -1.9824943 -1.9799405 -1.9799405 -1.9790587 -1.9790587 -1.9786551 -1.9786551 -1.9769851 -1.9769851 -1.9755412 -1.9755412 -1.9744813 -1.9744813 -1.9730750 -1.9730750 -0.1623678 -0.1623678 -0.0262034 -0.0262034 0.2054527 0.2054527 0.2457516 0.2457516 0.4294589 0.4294589 0.4453264 0.4453264 0.5329528 0.5329528 0.5631528 0.5631528 0.6170335 0.6170335 0.6675499 0.6675499 0.7957427 0.7957427 0.8937936 0.8937936 0.9012929 0.9012929 1.1069750 1.1069750 1.1321048 1.1321048 1.2346791 1.2346791 1.2491770 1.2491770 1.5822110 1.5822110 1.6021076 1.6021076 1.6836859 1.6836859 1.8389109 1.8389109 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44604 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249355 -5.7249355 -3.2487665 -3.2487665 -3.2392700 -3.2392700 -3.2138613 -3.2138613 -1.9852044 -1.9852044 -1.9848327 -1.9848327 -1.9824949 -1.9824949 -1.9799385 -1.9799385 -1.9790593 -1.9790593 -1.9786557 -1.9786557 -1.9769849 -1.9769849 -1.9755404 -1.9755404 -1.9744813 -1.9744813 -1.9730748 -1.9730748 -0.1621991 -0.1621991 -0.0259413 -0.0259413 0.2051945 0.2051945 0.2454225 0.2454225 0.4294079 0.4294079 0.4454062 0.4454062 0.5329713 0.5329713 0.5631772 0.5631772 0.6170893 0.6170893 0.6675835 0.6675835 0.7959007 0.7959007 0.8934933 0.8934933 0.9014931 0.9014931 1.1067608 1.1067608 1.1323066 1.1323066 1.2343082 1.2343082 1.2488135 1.2488135 1.5824561 1.5824561 1.6024306 1.6024306 1.6831598 1.6831598 1.8385460 1.8385460 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44659 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249353 -5.7249353 -3.2487689 -3.2487689 -3.2392697 -3.2392697 -3.2138610 -3.2138610 -1.9852040 -1.9852040 -1.9848325 -1.9848325 -1.9824954 -1.9824954 -1.9799366 -1.9799366 -1.9790598 -1.9790598 -1.9786563 -1.9786563 -1.9769848 -1.9769848 -1.9755396 -1.9755396 -1.9744812 -1.9744812 -1.9730746 -1.9730746 -0.1620319 -0.1620319 -0.0256811 -0.0256811 0.2049386 0.2049386 0.2450959 0.2450959 0.4293575 0.4293575 0.4454855 0.4454855 0.5329896 0.5329896 0.5632013 0.5632013 0.6171448 0.6171448 0.6676169 0.6676169 0.7960583 0.7960583 0.8931944 0.8931944 0.9016915 0.9016915 1.1065489 1.1065489 1.1325085 1.1325085 1.2339388 1.2339388 1.2484532 1.2484532 1.5827022 1.5827022 1.6027514 1.6027514 1.6826357 1.6826357 1.8381832 1.8381832 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44714 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249351 -5.7249351 -3.2487713 -3.2487713 -3.2392695 -3.2392695 -3.2138608 -3.2138608 -1.9852036 -1.9852036 -1.9848323 -1.9848323 -1.9824960 -1.9824960 -1.9799347 -1.9799347 -1.9790603 -1.9790603 -1.9786569 -1.9786569 -1.9769846 -1.9769846 -1.9755387 -1.9755387 -1.9744812 -1.9744812 -1.9730744 -1.9730744 -0.1618660 -0.1618660 -0.0254228 -0.0254228 0.2046849 0.2046849 0.2447717 0.2447717 0.4293076 0.4293076 0.4455641 0.4455641 0.5330077 0.5330077 0.5632251 0.5632251 0.6171999 0.6171999 0.6676500 0.6676500 0.7962156 0.7962156 0.8928972 0.8928972 0.9018882 0.9018882 1.1063394 1.1063394 1.1327106 1.1327106 1.2335711 1.2335711 1.2480958 1.2480958 1.5829493 1.5829493 1.6030702 1.6030702 1.6821136 1.6821136 1.8378226 1.8378226 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44769 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249349 -5.7249349 -3.2487737 -3.2487737 -3.2392692 -3.2392692 -3.2138606 -3.2138606 -1.9852032 -1.9852032 -1.9848321 -1.9848321 -1.9824966 -1.9824966 -1.9799328 -1.9799328 -1.9790608 -1.9790608 -1.9786574 -1.9786574 -1.9769844 -1.9769844 -1.9755379 -1.9755379 -1.9744811 -1.9744811 -1.9730742 -1.9730742 -0.1617016 -0.1617016 -0.0251665 -0.0251665 0.2044335 0.2044335 0.2444499 0.2444499 0.4292582 0.4292582 0.4456422 0.4456422 0.5330256 0.5330256 0.5632487 0.5632487 0.6172546 0.6172546 0.6676828 0.6676828 0.7963725 0.7963725 0.8926014 0.8926014 0.9020831 0.9020831 1.1061322 1.1061322 1.1329128 1.1329128 1.2332049 1.2332049 1.2477416 1.2477416 1.5831972 1.5831972 1.6033869 1.6033869 1.6815934 1.6815934 1.8374641 1.8374641 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 70 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 0.50000 0.44824 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249347 -5.7249347 -3.2487760 -3.2487760 -3.2392690 -3.2392690 -3.2138604 -3.2138604 -1.9852029 -1.9852029 -1.9848318 -1.9848318 -1.9824971 -1.9824971 -1.9799309 -1.9799309 -1.9790612 -1.9790612 -1.9786580 -1.9786580 -1.9769843 -1.9769843 -1.9755371 -1.9755371 -1.9744811 -1.9744811 -1.9730740 -1.9730740 -0.1615386 -0.1615386 -0.0249121 -0.0249121 0.2041844 0.2041844 0.2441307 0.2441307 0.4292093 0.4292093 0.4457196 0.4457196 0.5330433 0.5330433 0.5632720 0.5632720 0.6173089 0.6173089 0.6677154 0.6677154 0.7965290 0.7965290 0.8923072 0.8923072 0.9022763 0.9022763 1.1059273 1.1059273 1.1331150 1.1331150 1.2328404 1.2328404 1.2473905 1.2473905 1.5834461 1.5834461 1.6037014 1.6037014 1.6810754 1.6810754 1.8371079 1.8371079 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 70 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 0.50000 0.44879 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249346 -5.7249346 -3.2487783 -3.2487783 -3.2392687 -3.2392687 -3.2138602 -3.2138602 -1.9852025 -1.9852025 -1.9848316 -1.9848316 -1.9824977 -1.9824977 -1.9799291 -1.9799291 -1.9790617 -1.9790617 -1.9786585 -1.9786585 -1.9769841 -1.9769841 -1.9755363 -1.9755363 -1.9744810 -1.9744810 -1.9730738 -1.9730738 -0.1613771 -0.1613771 -0.0246597 -0.0246597 0.2039376 0.2039376 0.2438140 0.2438140 0.4291610 0.4291610 0.4457965 0.4457965 0.5330608 0.5330608 0.5632950 0.5632950 0.6173628 0.6173628 0.6677478 0.6677478 0.7966851 0.7966851 0.8920147 0.8920147 0.9024677 0.9024677 1.1057248 1.1057248 1.1333173 1.1333173 1.2324776 1.2324776 1.2470425 1.2470425 1.5836959 1.5836959 1.6040137 1.6040137 1.6805594 1.6805594 1.8367539 1.8367539 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 70 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 0.50000 0.44934 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249344 -5.7249344 -3.2487806 -3.2487806 -3.2392685 -3.2392685 -3.2138600 -3.2138600 -1.9852021 -1.9852021 -1.9848314 -1.9848314 -1.9824982 -1.9824982 -1.9799272 -1.9799272 -1.9790622 -1.9790622 -1.9786591 -1.9786591 -1.9769840 -1.9769840 -1.9755355 -1.9755355 -1.9744810 -1.9744810 -1.9730736 -1.9730736 -0.1612171 -0.1612171 -0.0244094 -0.0244094 0.2036932 0.2036932 0.2434998 0.2434998 0.4291131 0.4291131 0.4458727 0.4458727 0.5330781 0.5330781 0.5633177 0.5633177 0.6174163 0.6174163 0.6677799 0.6677799 0.7968407 0.7968407 0.8917237 0.8917237 0.9026574 0.9026574 1.1055246 1.1055246 1.1335196 1.1335196 1.2321165 1.2321165 1.2466976 1.2466976 1.5839466 1.5839466 1.6043239 1.6043239 1.6800455 1.6800455 1.8364023 1.8364023 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 70 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 0.50000 0.44989 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249342 -5.7249342 -3.2487829 -3.2487829 -3.2392682 -3.2392682 -3.2138598 -3.2138598 -1.9852018 -1.9852018 -1.9848312 -1.9848312 -1.9824987 -1.9824987 -1.9799254 -1.9799254 -1.9790627 -1.9790627 -1.9786596 -1.9786596 -1.9769838 -1.9769838 -1.9755347 -1.9755347 -1.9744809 -1.9744809 -1.9730734 -1.9730734 -0.1610585 -0.1610585 -0.0241610 -0.0241610 0.2034510 0.2034510 0.2431883 0.2431883 0.4290659 0.4290659 0.4459483 0.4459483 0.5330952 0.5330952 0.5633402 0.5633402 0.6174694 0.6174694 0.6678117 0.6678117 0.7969959 0.7969959 0.8914345 0.8914345 0.9028453 0.9028453 1.1053267 1.1053267 1.1337219 1.1337219 1.2317572 1.2317572 1.2463559 1.2463559 1.5841980 1.5841980 1.6046319 1.6046319 1.6795337 1.6795337 1.8360529 1.8360529 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 70 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 0.50000 0.45044 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249340 -5.7249340 -3.2487852 -3.2487852 -3.2392680 -3.2392680 -3.2138596 -3.2138596 -1.9852014 -1.9852014 -1.9848309 -1.9848309 -1.9824993 -1.9824993 -1.9799236 -1.9799236 -1.9790631 -1.9790631 -1.9786601 -1.9786601 -1.9769837 -1.9769837 -1.9755339 -1.9755339 -1.9744809 -1.9744809 -1.9730732 -1.9730732 -0.1609013 -0.1609013 -0.0239147 -0.0239147 0.2032111 0.2032111 0.2428793 0.2428793 0.4290191 0.4290191 0.4460232 0.4460232 0.5331121 0.5331121 0.5633624 0.5633624 0.6175221 0.6175221 0.6678433 0.6678433 0.7971506 0.7971506 0.8911469 0.8911469 0.9030314 0.9030314 1.1051312 1.1051312 1.1339241 1.1339241 1.2313996 1.2313996 1.2460173 1.2460173 1.5844502 1.5844502 1.6049376 1.6049376 1.6790241 1.6790241 1.8357060 1.8357060 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 70 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 0.50000 0.45099 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249339 -5.7249339 -3.2487874 -3.2487874 -3.2392677 -3.2392677 -3.2138594 -3.2138594 -1.9852011 -1.9852011 -1.9848307 -1.9848307 -1.9824998 -1.9824998 -1.9799218 -1.9799218 -1.9790636 -1.9790636 -1.9786607 -1.9786607 -1.9769835 -1.9769835 -1.9755332 -1.9755332 -1.9744808 -1.9744808 -1.9730730 -1.9730730 -0.1607457 -0.1607457 -0.0236704 -0.0236704 0.2029736 0.2029736 0.2425729 0.2425729 0.4289729 0.4289729 0.4460975 0.4460975 0.5331288 0.5331288 0.5633843 0.5633843 0.6175744 0.6175744 0.6678746 0.6678746 0.7973047 0.7973047 0.8908610 0.8908610 0.9032157 0.9032157 1.1049380 1.1049380 1.1341262 1.1341262 1.2310439 1.2310439 1.2456820 1.2456820 1.5847032 1.5847032 1.6052410 1.6052410 1.6785167 1.6785167 1.8353615 1.8353615 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45154 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249337 -5.7249337 -3.2487896 -3.2487896 -3.2392675 -3.2392675 -3.2138592 -3.2138592 -1.9852008 -1.9852008 -1.9848305 -1.9848305 -1.9825003 -1.9825003 -1.9799201 -1.9799201 -1.9790640 -1.9790640 -1.9786612 -1.9786612 -1.9769834 -1.9769834 -1.9755324 -1.9755324 -1.9744808 -1.9744808 -1.9730728 -1.9730728 -0.1605916 -0.1605916 -0.0234282 -0.0234282 0.2027384 0.2027384 0.2422691 0.2422691 0.4289272 0.4289272 0.4461712 0.4461712 0.5331453 0.5331453 0.5634060 0.5634060 0.6176262 0.6176262 0.6679056 0.6679056 0.7974584 0.7974584 0.8905770 0.8905770 0.9033982 0.9033982 1.1047471 1.1047471 1.1343281 1.1343281 1.2306900 1.2306900 1.2453498 1.2453498 1.5849569 1.5849569 1.6055421 1.6055421 1.6780115 1.6780115 1.8350194 1.8350194 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45209 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249335 -5.7249335 -3.2487918 -3.2487918 -3.2392672 -3.2392672 -3.2138590 -3.2138590 -1.9852004 -1.9852004 -1.9848303 -1.9848303 -1.9825008 -1.9825008 -1.9799183 -1.9799183 -1.9790645 -1.9790645 -1.9786617 -1.9786617 -1.9769832 -1.9769832 -1.9755317 -1.9755317 -1.9744807 -1.9744807 -1.9730726 -1.9730726 -0.1604389 -0.1604389 -0.0231881 -0.0231881 0.2025056 0.2025056 0.2419680 0.2419680 0.4288820 0.4288820 0.4462442 0.4462442 0.5331616 0.5331616 0.5634274 0.5634274 0.6176776 0.6176776 0.6679364 0.6679364 0.7976115 0.7976115 0.8902946 0.8902946 0.9035789 0.9035789 1.1045585 1.1045585 1.1345299 1.1345299 1.2303380 1.2303380 1.2450208 1.2450208 1.5852113 1.5852113 1.6058409 1.6058409 1.6775086 1.6775086 1.8346798 1.8346798 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45264 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249333 -5.7249333 -3.2487939 -3.2487939 -3.2392670 -3.2392670 -3.2138588 -3.2138588 -1.9852001 -1.9852001 -1.9848300 -1.9848300 -1.9825013 -1.9825013 -1.9799166 -1.9799166 -1.9790649 -1.9790649 -1.9786622 -1.9786622 -1.9769831 -1.9769831 -1.9755309 -1.9755309 -1.9744806 -1.9744806 -1.9730724 -1.9730724 -0.1602878 -0.1602878 -0.0229501 -0.0229501 0.2022752 0.2022752 0.2416696 0.2416696 0.4288373 0.4288373 0.4463166 0.4463166 0.5331776 0.5331776 0.5634485 0.5634485 0.6177286 0.6177286 0.6679668 0.6679668 0.7977640 0.7977640 0.8900142 0.8900142 0.9037578 0.9037578 1.1043722 1.1043722 1.1347315 1.1347315 1.2299879 1.2299879 1.2446951 1.2446951 1.5854663 1.5854663 1.6061374 1.6061374 1.6770079 1.6770079 1.8343428 1.8343428 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) : 0.1 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 15 688 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45319 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249332 -5.7249332 -3.2487960 -3.2487960 -3.2392668 -3.2392668 -3.2138586 -3.2138586 -1.9851998 -1.9851998 -1.9848298 -1.9848298 -1.9825018 -1.9825018 -1.9799149 -1.9799149 -1.9790653 -1.9790653 -1.9786627 -1.9786627 -1.9769829 -1.9769829 -1.9755302 -1.9755302 -1.9744806 -1.9744806 -1.9730722 -1.9730722 -0.1601381 -0.1601381 -0.0227142 -0.0227142 0.2020471 0.2020471 0.2413739 0.2413739 0.4287932 0.4287932 0.4463883 0.4463883 0.5331935 0.5331935 0.5634694 0.5634694 0.6177791 0.6177791 0.6679970 0.6679970 0.7979160 0.7979160 0.8897355 0.8897355 0.9039348 0.9039348 1.1041882 1.1041882 1.1349328 1.1349328 1.2296398 1.2296398 1.2443726 1.2443726 1.5857219 1.5857219 1.6064315 1.6064315 1.6765096 1.6765096 1.8340083 1.8340083 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45374 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249330 -5.7249330 -3.2487982 -3.2487982 -3.2392665 -3.2392665 -3.2138584 -3.2138584 -1.9851995 -1.9851995 -1.9848295 -1.9848295 -1.9825023 -1.9825023 -1.9799132 -1.9799132 -1.9790657 -1.9790657 -1.9786632 -1.9786632 -1.9769828 -1.9769828 -1.9755294 -1.9755294 -1.9744805 -1.9744805 -1.9730720 -1.9730720 -0.1599900 -0.1599900 -0.0224804 -0.0224804 0.2018214 0.2018214 0.2410809 0.2410809 0.4287496 0.4287496 0.4464593 0.4464593 0.5332092 0.5332092 0.5634900 0.5634900 0.6178292 0.6178292 0.6680270 0.6680270 0.7980673 0.7980673 0.8894587 0.8894587 0.9041100 0.9041100 1.1040065 1.1040065 1.1351339 1.1351339 1.2292936 1.2292936 1.2440534 1.2440534 1.5859781 1.5859781 1.6067231 1.6067231 1.6760137 1.6760137 1.8336765 1.8336765 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 70 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 0.50000 0.45430 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249329 -5.7249329 -3.2488002 -3.2488002 -3.2392663 -3.2392663 -3.2138582 -3.2138582 -1.9851992 -1.9851992 -1.9848293 -1.9848293 -1.9825028 -1.9825028 -1.9799116 -1.9799116 -1.9790661 -1.9790661 -1.9786637 -1.9786637 -1.9769826 -1.9769826 -1.9755287 -1.9755287 -1.9744805 -1.9744805 -1.9730718 -1.9730718 -0.1598434 -0.1598434 -0.0222488 -0.0222488 0.2015981 0.2015981 0.2407907 0.2407907 0.4287065 0.4287065 0.4465297 0.4465297 0.5332247 0.5332247 0.5635104 0.5635104 0.6178788 0.6178788 0.6680566 0.6680566 0.7982180 0.7982180 0.8891839 0.8891839 0.9042834 0.9042834 1.1038272 1.1038272 1.1353346 1.1353346 1.2289496 1.2289496 1.2437374 1.2437374 1.5862348 1.5862348 1.6070123 1.6070123 1.6755201 1.6755201 1.8333473 1.8333473 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45485 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249327 -5.7249327 -3.2488023 -3.2488023 -3.2392661 -3.2392661 -3.2138580 -3.2138580 -1.9851989 -1.9851989 -1.9848291 -1.9848291 -1.9825032 -1.9825032 -1.9799099 -1.9799099 -1.9790665 -1.9790665 -1.9786642 -1.9786642 -1.9769825 -1.9769825 -1.9755280 -1.9755280 -1.9744804 -1.9744804 -1.9730716 -1.9730716 -0.1596984 -0.1596984 -0.0220194 -0.0220194 0.2013772 0.2013772 0.2405032 0.2405032 0.4286640 0.4286640 0.4465994 0.4465994 0.5332400 0.5332400 0.5635304 0.5635304 0.6179280 0.6179280 0.6680860 0.6680860 0.7983680 0.7983680 0.8889110 0.8889110 0.9044549 0.9044549 1.1036501 1.1036501 1.1355350 1.1355350 1.2286075 1.2286075 1.2434248 1.2434248 1.5864920 1.5864920 1.6072991 1.6072991 1.6750289 1.6750289 1.8330208 1.8330208 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 70 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 0.50000 0.45540 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249325 -5.7249325 -3.2488043 -3.2488043 -3.2392659 -3.2392659 -3.2138578 -3.2138578 -1.9851986 -1.9851986 -1.9848288 -1.9848288 -1.9825037 -1.9825037 -1.9799083 -1.9799083 -1.9790669 -1.9790669 -1.9786647 -1.9786647 -1.9769823 -1.9769823 -1.9755273 -1.9755273 -1.9744804 -1.9744804 -1.9730714 -1.9730714 -0.1595549 -0.1595549 -0.0217922 -0.0217922 0.2011587 0.2011587 0.2402185 0.2402185 0.4286220 0.4286220 0.4466683 0.4466683 0.5332551 0.5332551 0.5635502 0.5635502 0.6179767 0.6179767 0.6681151 0.6681151 0.7985174 0.7985174 0.8886400 0.8886400 0.9046246 0.9046246 1.1034754 1.1034754 1.1357350 1.1357350 1.2282676 1.2282676 1.2431154 1.2431154 1.5867497 1.5867497 1.6075833 1.6075833 1.6745403 1.6745403 1.8326971 1.8326971 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45595 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249324 -5.7249324 -3.2488063 -3.2488063 -3.2392656 -3.2392656 -3.2138576 -3.2138576 -1.9851984 -1.9851984 -1.9848286 -1.9848286 -1.9825042 -1.9825042 -1.9799067 -1.9799067 -1.9790673 -1.9790673 -1.9786652 -1.9786652 -1.9769822 -1.9769822 -1.9755266 -1.9755266 -1.9744803 -1.9744803 -1.9730712 -1.9730712 -0.1594129 -0.1594129 -0.0215672 -0.0215672 0.2009427 0.2009427 0.2399367 0.2399367 0.4285805 0.4285805 0.4467366 0.4467366 0.5332700 0.5332700 0.5635698 0.5635698 0.6180250 0.6180250 0.6681438 0.6681438 0.7986660 0.7986660 0.8883711 0.8883711 0.9047924 0.9047924 1.1033029 1.1033029 1.1359345 1.1359345 1.2279299 1.2279299 1.2428094 1.2428094 1.5870078 1.5870078 1.6078651 1.6078651 1.6740541 1.6740541 1.8323761 1.8323761 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45650 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249322 -5.7249322 -3.2488083 -3.2488083 -3.2392654 -3.2392654 -3.2138575 -3.2138575 -1.9851981 -1.9851981 -1.9848283 -1.9848283 -1.9825046 -1.9825046 -1.9799051 -1.9799051 -1.9790677 -1.9790677 -1.9786656 -1.9786656 -1.9769820 -1.9769820 -1.9755259 -1.9755259 -1.9744803 -1.9744803 -1.9730710 -1.9730710 -0.1592725 -0.1592725 -0.0213445 -0.0213445 0.2007291 0.2007291 0.2396577 0.2396577 0.4285395 0.4285395 0.4468042 0.4468042 0.5332848 0.5332848 0.5635891 0.5635891 0.6180728 0.6180728 0.6681723 0.6681723 0.7988139 0.7988139 0.8881042 0.8881042 0.9049583 0.9049583 1.1031327 1.1031327 1.1361336 1.1361336 1.2275944 1.2275944 1.2425067 1.2425067 1.5872662 1.5872662 1.6081443 1.6081443 1.6735705 1.6735705 1.8320579 1.8320579 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45705 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249321 -5.7249321 -3.2488103 -3.2488103 -3.2392652 -3.2392652 -3.2138573 -3.2138573 -1.9851978 -1.9851978 -1.9848281 -1.9848281 -1.9825051 -1.9825051 -1.9799035 -1.9799035 -1.9790681 -1.9790681 -1.9786661 -1.9786661 -1.9769819 -1.9769819 -1.9755252 -1.9755252 -1.9744802 -1.9744802 -1.9730708 -1.9730708 -0.1591336 -0.1591336 -0.0211240 -0.0211240 0.2005179 0.2005179 0.2393815 0.2393815 0.4284990 0.4284990 0.4468711 0.4468711 0.5332993 0.5332993 0.5636081 0.5636081 0.6181201 0.6181201 0.6682005 0.6682005 0.7989610 0.7989610 0.8878394 0.8878394 0.9051223 0.9051223 1.1029648 1.1029648 1.1363321 1.1363321 1.2272610 1.2272610 1.2422073 1.2422073 1.5875249 1.5875249 1.6084209 1.6084209 1.6730895 1.6730895 1.8317426 1.8317426 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 70 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 0.50000 0.45760 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249319 -5.7249319 -3.2488122 -3.2488122 -3.2392650 -3.2392650 -3.2138571 -3.2138571 -1.9851976 -1.9851976 -1.9848279 -1.9848279 -1.9825055 -1.9825055 -1.9799020 -1.9799020 -1.9790685 -1.9790685 -1.9786666 -1.9786666 -1.9769818 -1.9769818 -1.9755245 -1.9755245 -1.9744802 -1.9744802 -1.9730706 -1.9730706 -0.1589964 -0.1589964 -0.0209057 -0.0209057 0.2003091 0.2003091 0.2391082 0.2391082 0.4284591 0.4284591 0.4469373 0.4469373 0.5333136 0.5333136 0.5636269 0.5636269 0.6181669 0.6181669 0.6682284 0.6682284 0.7991073 0.7991073 0.8875767 0.8875767 0.9052845 0.9052845 1.1027992 1.1027992 1.1365301 1.1365301 1.2269300 1.2269300 1.2419114 1.2419114 1.5877839 1.5877839 1.6086949 1.6086949 1.6726111 1.6726111 1.8314301 1.8314301 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45815 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249318 -5.7249318 -3.2488141 -3.2488141 -3.2392648 -3.2392648 -3.2138569 -3.2138569 -1.9851973 -1.9851973 -1.9848276 -1.9848276 -1.9825059 -1.9825059 -1.9799005 -1.9799005 -1.9790688 -1.9790688 -1.9786670 -1.9786670 -1.9769816 -1.9769816 -1.9755238 -1.9755238 -1.9744801 -1.9744801 -1.9730704 -1.9730704 -0.1588607 -0.1588607 -0.0206898 -0.0206898 0.2001028 0.2001028 0.2388378 0.2388378 0.4284197 0.4284197 0.4470027 0.4470027 0.5333277 0.5333277 0.5636454 0.5636454 0.6182133 0.6182133 0.6682560 0.6682560 0.7992528 0.7992528 0.8873161 0.8873161 0.9054447 0.9054447 1.1026359 1.1026359 1.1367275 1.1367275 1.2266013 1.2266013 1.2416188 1.2416188 1.5880432 1.5880432 1.6089663 1.6089663 1.6721354 1.6721354 1.8311206 1.8311206 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 70 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 0.50000 0.45870 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249316 -5.7249316 -3.2488160 -3.2488160 -3.2392646 -3.2392646 -3.2138568 -3.2138568 -1.9851971 -1.9851971 -1.9848274 -1.9848274 -1.9825064 -1.9825064 -1.9798990 -1.9798990 -1.9790692 -1.9790692 -1.9786675 -1.9786675 -1.9769815 -1.9769815 -1.9755232 -1.9755232 -1.9744801 -1.9744801 -1.9730702 -1.9730702 -0.1587266 -0.1587266 -0.0204761 -0.0204761 0.1998990 0.1998990 0.2385704 0.2385704 0.4283808 0.4283808 0.4470675 0.4470675 0.5333416 0.5333416 0.5636637 0.5636637 0.6182591 0.6182591 0.6682833 0.6682833 0.7993975 0.7993975 0.8870577 0.8870577 0.9056031 0.9056031 1.1024748 1.1024748 1.1369242 1.1369242 1.2262749 1.2262749 1.2413296 1.2413296 1.5883026 1.5883026 1.6092350 1.6092350 1.6716624 1.6716624 1.8308140 1.8308140 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) : 0.1 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 15 688 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45925 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249315 -5.7249315 -3.2488179 -3.2488179 -3.2392644 -3.2392644 -3.2138566 -3.2138566 -1.9851968 -1.9851968 -1.9848271 -1.9848271 -1.9825068 -1.9825068 -1.9798975 -1.9798975 -1.9790695 -1.9790695 -1.9786679 -1.9786679 -1.9769813 -1.9769813 -1.9755225 -1.9755225 -1.9744800 -1.9744800 -1.9730700 -1.9730700 -0.1585940 -0.1585940 -0.0202648 -0.0202648 0.1996977 0.1996977 0.2383059 0.2383059 0.4283425 0.4283425 0.4471315 0.4471315 0.5333554 0.5333554 0.5636816 0.5636816 0.6183045 0.6183045 0.6683103 0.6683103 0.7995413 0.7995413 0.8868015 0.8868015 0.9057595 0.9057595 1.1023160 1.1023160 1.1371203 1.1371203 1.2259510 1.2259510 1.2410438 1.2410438 1.5885622 1.5885622 1.6095010 1.6095010 1.6711921 1.6711921 1.8305104 1.8305104 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 70 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)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.45980 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249313 -5.7249313 -3.2488197 -3.2488197 -3.2392642 -3.2392642 -3.2138564 -3.2138564 -1.9851966 -1.9851966 -1.9848269 -1.9848269 -1.9825072 -1.9825072 -1.9798960 -1.9798960 -1.9790699 -1.9790699 -1.9786683 -1.9786683 -1.9769812 -1.9769812 -1.9755219 -1.9755219 -1.9744800 -1.9744800 -1.9730698 -1.9730698 -0.1584631 -0.1584631 -0.0200558 -0.0200558 0.1994988 0.1994988 0.2380443 0.2380443 0.4283046 0.4283046 0.4471948 0.4471948 0.5333689 0.5333689 0.5636994 0.5636994 0.6183494 0.6183494 0.6683370 0.6683370 0.7996842 0.7996842 0.8865475 0.8865475 0.9059140 0.9059140 1.1021595 1.1021595 1.1373156 1.1373156 1.2256295 1.2256295 1.2407614 1.2407614 1.5888218 1.5888218 1.6097643 1.6097643 1.6707247 1.6707247 1.8302098 1.8302098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (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: 103.044532060623 Maximum CPU time: 98.4400000000000