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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18612 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251562 -5.7251562 -3.2459449 -3.2459449 -3.2395749 -3.2395749 -3.2141135 -3.2141135 -1.9866988 -1.9866988 -1.9841390 -1.9841390 -1.9823829 -1.9823829 -1.9817683 -1.9817683 -1.9781951 -1.9781951 -1.9780386 -1.9780386 -1.9771560 -1.9771560 -1.9763413 -1.9763413 -1.9745382 -1.9745382 -1.9731522 -1.9731522 -0.2856421 -0.2856421 -0.1852215 -0.1852215 0.3115837 0.3115837 0.3698524 0.3698524 0.4812230 0.4812230 0.4911999 0.4911999 0.5333792 0.5333792 0.5706052 0.5706052 0.6108993 0.6108993 0.7113018 0.7113018 0.7952720 0.7952720 0.8022754 0.8022754 0.9596760 0.9596760 1.1896743 1.1896743 1.3649731 1.3649731 1.4422366 1.4422366 1.4493563 1.4493563 1.5845597 1.5845597 1.6748114 1.6748114 1.7172537 1.7172537 1.8257024 1.8257024 1.8322988 1.8322988 1.9707970 1.9707970 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 74 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 0.18667 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251557 -5.7251557 -3.2459516 -3.2459516 -3.2395742 -3.2395742 -3.2141129 -3.2141129 -1.9866945 -1.9866945 -1.9841408 -1.9841408 -1.9823771 -1.9823771 -1.9817699 -1.9817699 -1.9781972 -1.9781972 -1.9780402 -1.9780402 -1.9771555 -1.9771555 -1.9763396 -1.9763396 -1.9745381 -1.9745381 -1.9731519 -1.9731519 -0.2854342 -0.2854342 -0.1849760 -0.1849760 0.3117424 0.3117424 0.3697449 0.3697449 0.4811264 0.4811264 0.4911565 0.4911565 0.5333922 0.5333922 0.5703937 0.5703937 0.6108870 0.6108870 0.7111115 0.7111115 0.7948286 0.7948286 0.8020280 0.8020280 0.9597198 0.9597198 1.1895348 1.1895348 1.3647771 1.3647771 1.4415549 1.4415549 1.4490254 1.4490254 1.5840667 1.5840667 1.6758720 1.6758720 1.7166339 1.7166339 1.8256514 1.8256514 1.8335619 1.8335619 1.9706122 1.9706122 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 74 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 0.18722 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251552 -5.7251552 -3.2459584 -3.2459584 -3.2395734 -3.2395734 -3.2141123 -3.2141123 -1.9866902 -1.9866902 -1.9841425 -1.9841425 -1.9823713 -1.9823713 -1.9817715 -1.9817715 -1.9781993 -1.9781993 -1.9780417 -1.9780417 -1.9771551 -1.9771551 -1.9763379 -1.9763379 -1.9745381 -1.9745381 -1.9731516 -1.9731516 -0.2852257 -0.2852257 -0.1847299 -0.1847299 0.3119012 0.3119012 0.3696361 0.3696361 0.4810304 0.4810304 0.4911114 0.4911114 0.5334056 0.5334056 0.5701808 0.5701808 0.6108741 0.6108741 0.7109194 0.7109194 0.7943891 0.7943891 0.8017848 0.8017848 0.9597636 0.9597636 1.1893938 1.1893938 1.3645741 1.3645741 1.4408748 1.4408748 1.4486993 1.4486993 1.5835645 1.5835645 1.6769436 1.6769436 1.7160120 1.7160120 1.8256041 1.8256041 1.8348262 1.8348262 1.9704276 1.9704276 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 74 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 0.18778 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251546 -5.7251546 -3.2459652 -3.2459652 -3.2395727 -3.2395727 -3.2141117 -3.2141117 -1.9866859 -1.9866859 -1.9841443 -1.9841443 -1.9823655 -1.9823655 -1.9817731 -1.9817731 -1.9782014 -1.9782014 -1.9780433 -1.9780433 -1.9771546 -1.9771546 -1.9763362 -1.9763362 -1.9745380 -1.9745380 -1.9731513 -1.9731513 -0.2850167 -0.2850167 -0.1844831 -0.1844831 0.3120601 0.3120601 0.3695261 0.3695261 0.4809349 0.4809349 0.4910648 0.4910648 0.5334195 0.5334195 0.5699663 0.5699663 0.6108607 0.6108607 0.7107254 0.7107254 0.7939535 0.7939535 0.8015460 0.8015460 0.9598075 0.9598075 1.1892514 1.1892514 1.3643640 1.3643640 1.4401965 1.4401965 1.4483781 1.4483781 1.5830536 1.5830536 1.6780259 1.6780259 1.7153883 1.7153883 1.8255606 1.8255606 1.8360915 1.8360915 1.9702432 1.9702432 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 74 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)) : 0.140 3047.748 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 0.18833 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251541 -5.7251541 -3.2459720 -3.2459720 -3.2395720 -3.2395720 -3.2141111 -3.2141111 -1.9866816 -1.9866816 -1.9841461 -1.9841461 -1.9823597 -1.9823597 -1.9817748 -1.9817748 -1.9782035 -1.9782035 -1.9780449 -1.9780449 -1.9771541 -1.9771541 -1.9763344 -1.9763344 -1.9745380 -1.9745380 -1.9731510 -1.9731510 -0.2848072 -0.2848072 -0.1842356 -0.1842356 0.3122191 0.3122191 0.3694147 0.3694147 0.4808398 0.4808398 0.4910164 0.4910164 0.5334338 0.5334338 0.5697503 0.5697503 0.6108467 0.6108467 0.7105295 0.7105295 0.7935217 0.7935217 0.8013114 0.8013114 0.9598513 0.9598513 1.1891075 1.1891075 1.3641468 1.3641468 1.4395198 1.4395198 1.4480620 1.4480620 1.5825343 1.5825343 1.6791184 1.6791184 1.7147628 1.7147628 1.8255209 1.8255209 1.8373578 1.8373578 1.9700591 1.9700591 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18888 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251536 -5.7251536 -3.2459788 -3.2459788 -3.2395712 -3.2395712 -3.2141105 -3.2141105 -1.9866773 -1.9866773 -1.9841478 -1.9841478 -1.9823539 -1.9823539 -1.9817764 -1.9817764 -1.9782056 -1.9782056 -1.9780464 -1.9780464 -1.9771537 -1.9771537 -1.9763327 -1.9763327 -1.9745379 -1.9745379 -1.9731507 -1.9731507 -0.2845971 -0.2845971 -0.1839875 -0.1839875 0.3123783 0.3123783 0.3693021 0.3693021 0.4807453 0.4807453 0.4909664 0.4909664 0.5334486 0.5334486 0.5695329 0.5695329 0.6108321 0.6108321 0.7103318 0.7103318 0.7930938 0.7930938 0.8010811 0.8010811 0.9598951 0.9598951 1.1889622 1.1889622 1.3639225 1.3639225 1.4388449 1.4388449 1.4477510 1.4477510 1.5820070 1.5820070 1.6802207 1.6802207 1.7141355 1.7141355 1.8254848 1.8254848 1.8386247 1.8386247 1.9698753 1.9698753 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 74 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)) : 0.130 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 0.18943 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251530 -5.7251530 -3.2459856 -3.2459856 -3.2395705 -3.2395705 -3.2141099 -3.2141099 -1.9866730 -1.9866730 -1.9841496 -1.9841496 -1.9823481 -1.9823481 -1.9817780 -1.9817780 -1.9782077 -1.9782077 -1.9780480 -1.9780480 -1.9771532 -1.9771532 -1.9763310 -1.9763310 -1.9745378 -1.9745378 -1.9731503 -1.9731503 -0.2843864 -0.2843864 -0.1837387 -0.1837387 0.3125375 0.3125375 0.3691881 0.3691881 0.4806513 0.4806513 0.4909147 0.4909147 0.5334638 0.5334638 0.5693140 0.5693140 0.6108170 0.6108170 0.7101323 0.7101323 0.7926698 0.7926698 0.8008550 0.8008550 0.9599390 0.9599390 1.1888154 1.1888154 1.3636909 1.3636909 1.4381718 1.4381718 1.4474452 1.4474452 1.5814719 1.5814719 1.6813325 1.6813325 1.7135065 1.7135065 1.8254525 1.8254525 1.8398923 1.8398923 1.9696918 1.9696918 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18998 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251525 -5.7251525 -3.2459924 -3.2459924 -3.2395698 -3.2395698 -3.2141092 -3.2141092 -1.9866687 -1.9866687 -1.9841513 -1.9841513 -1.9823423 -1.9823423 -1.9817796 -1.9817796 -1.9782098 -1.9782098 -1.9780495 -1.9780495 -1.9771527 -1.9771527 -1.9763292 -1.9763292 -1.9745378 -1.9745378 -1.9731500 -1.9731500 -0.2841753 -0.2841753 -0.1834892 -0.1834892 0.3126969 0.3126969 0.3690729 0.3690729 0.4805578 0.4805578 0.4908614 0.4908614 0.5334796 0.5334796 0.5690936 0.5690936 0.6108013 0.6108013 0.7099309 0.7099309 0.7922498 0.7922498 0.8006332 0.8006332 0.9599828 0.9599828 1.1886672 1.1886672 1.3634521 1.3634521 1.4375003 1.4375003 1.4471449 1.4471449 1.5809295 1.5809295 1.6824532 1.6824532 1.7128759 1.7128759 1.8254238 1.8254238 1.8411604 1.8411604 1.9695085 1.9695085 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19053 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251520 -5.7251520 -3.2459992 -3.2459992 -3.2395690 -3.2395690 -3.2141086 -3.2141086 -1.9866644 -1.9866644 -1.9841531 -1.9841531 -1.9823365 -1.9823365 -1.9817812 -1.9817812 -1.9782120 -1.9782120 -1.9780511 -1.9780511 -1.9771522 -1.9771522 -1.9763275 -1.9763275 -1.9745377 -1.9745377 -1.9731497 -1.9731497 -0.2839636 -0.2839636 -0.1832391 -0.1832391 0.3128564 0.3128564 0.3689563 0.3689563 0.4804648 0.4804648 0.4908063 0.4908063 0.5334958 0.5334958 0.5688718 0.5688718 0.6107850 0.6107850 0.7097277 0.7097277 0.7918336 0.7918336 0.8004156 0.8004156 0.9600267 0.9600267 1.1885175 1.1885175 1.3632061 1.3632061 1.4368307 1.4368307 1.4468500 1.4468500 1.5803799 1.5803799 1.6835827 1.6835827 1.7122438 1.7122438 1.8253988 1.8253988 1.8424288 1.8424288 1.9693254 1.9693254 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19108 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251514 -5.7251514 -3.2460061 -3.2460061 -3.2395683 -3.2395683 -3.2141080 -3.2141080 -1.9866601 -1.9866601 -1.9841549 -1.9841549 -1.9823307 -1.9823307 -1.9817827 -1.9817827 -1.9782141 -1.9782141 -1.9780527 -1.9780527 -1.9771518 -1.9771518 -1.9763258 -1.9763258 -1.9745376 -1.9745376 -1.9731494 -1.9731494 -0.2837514 -0.2837514 -0.1829883 -0.1829883 0.3130160 0.3130160 0.3688384 0.3688384 0.4803722 0.4803722 0.4907495 0.4907495 0.5335125 0.5335125 0.5686486 0.5686486 0.6107682 0.6107682 0.7095227 0.7095227 0.7914213 0.7914213 0.8002023 0.8002023 0.9600705 0.9600705 1.1883663 1.1883663 1.3629527 1.3629527 1.4361628 1.4361628 1.4465607 1.4465607 1.5798236 1.5798236 1.6847205 1.6847205 1.7116102 1.7116102 1.8253775 1.8253775 1.8436975 1.8436975 1.9691427 1.9691427 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19163 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251509 -5.7251509 -3.2460129 -3.2460129 -3.2395675 -3.2395675 -3.2141074 -3.2141074 -1.9866557 -1.9866557 -1.9841566 -1.9841566 -1.9823249 -1.9823249 -1.9817843 -1.9817843 -1.9782162 -1.9782162 -1.9780542 -1.9780542 -1.9771513 -1.9771513 -1.9763240 -1.9763240 -1.9745376 -1.9745376 -1.9731490 -1.9731490 -0.2835386 -0.2835386 -0.1827369 -0.1827369 0.3131757 0.3131757 0.3687192 0.3687192 0.4802802 0.4802802 0.4906909 0.4906909 0.5335297 0.5335297 0.5684240 0.5684240 0.6107509 0.6107509 0.7093159 0.7093159 0.7910130 0.7910130 0.7999932 0.7999932 0.9601144 0.9601144 1.1882137 1.1882137 1.3626919 1.3626919 1.4354967 1.4354967 1.4462771 1.4462771 1.5792607 1.5792607 1.6858663 1.6858663 1.7109752 1.7109752 1.8253597 1.8253597 1.8449663 1.8449663 1.9689602 1.9689602 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 74 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)) : 0.130 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 0.19218 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251504 -5.7251504 -3.2460198 -3.2460198 -3.2395668 -3.2395668 -3.2141068 -3.2141068 -1.9866514 -1.9866514 -1.9841584 -1.9841584 -1.9823191 -1.9823191 -1.9817859 -1.9817859 -1.9782183 -1.9782183 -1.9780558 -1.9780558 -1.9771508 -1.9771508 -1.9763223 -1.9763223 -1.9745375 -1.9745375 -1.9731487 -1.9731487 -0.2833253 -0.2833253 -0.1824847 -0.1824847 0.3133355 0.3133355 0.3685987 0.3685987 0.4801886 0.4801886 0.4906306 0.4906306 0.5335474 0.5335474 0.5681981 0.5681981 0.6107330 0.6107330 0.7091073 0.7091073 0.7906087 0.7906087 0.7997883 0.7997883 0.9601582 0.9601582 1.1880595 1.1880595 1.3624237 1.3624237 1.4348324 1.4348324 1.4459992 1.4459992 1.5786916 1.5786916 1.6870198 1.6870198 1.7103389 1.7103389 1.8253456 1.8253456 1.8462350 1.8462350 1.9687780 1.9687780 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19273 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251498 -5.7251498 -3.2460266 -3.2460266 -3.2395660 -3.2395660 -3.2141062 -3.2141062 -1.9866471 -1.9866471 -1.9841602 -1.9841602 -1.9823133 -1.9823133 -1.9817874 -1.9817874 -1.9782204 -1.9782204 -1.9780574 -1.9780574 -1.9771503 -1.9771503 -1.9763205 -1.9763205 -1.9745374 -1.9745374 -1.9731484 -1.9731484 -0.2831115 -0.2831115 -0.1822320 -0.1822320 0.3134954 0.3134954 0.3684768 0.3684768 0.4800975 0.4800975 0.4905685 0.4905685 0.5335656 0.5335656 0.5679707 0.5679707 0.6107146 0.6107146 0.7088969 0.7088969 0.7902082 0.7902082 0.7995876 0.7995876 0.9602020 0.9602020 1.1879039 1.1879039 1.3621482 1.3621482 1.4341699 1.4341699 1.4457271 1.4457271 1.5781165 1.5781165 1.6881807 1.6881807 1.7097012 1.7097012 1.8253351 1.8253351 1.8475036 1.8475036 1.9685961 1.9685961 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 74 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)) : 0.140 3047.748 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 0.19328 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251493 -5.7251493 -3.2460335 -3.2460335 -3.2395653 -3.2395653 -3.2141055 -3.2141055 -1.9866427 -1.9866427 -1.9841620 -1.9841620 -1.9823075 -1.9823075 -1.9817890 -1.9817890 -1.9782226 -1.9782226 -1.9780589 -1.9780589 -1.9771499 -1.9771499 -1.9763187 -1.9763187 -1.9745373 -1.9745373 -1.9731481 -1.9731481 -0.2828971 -0.2828971 -0.1819785 -0.1819785 0.3136554 0.3136554 0.3683536 0.3683536 0.4800069 0.4800069 0.4905047 0.4905047 0.5335843 0.5335843 0.5677420 0.5677420 0.6106956 0.6106956 0.7086847 0.7086847 0.7898118 0.7898118 0.7993912 0.7993912 0.9602458 0.9602458 1.1877469 1.1877469 1.3618652 1.3618652 1.4335092 1.4335092 1.4454609 1.4454609 1.5775357 1.5775357 1.6893487 1.6893487 1.7090623 1.7090623 1.8253281 1.8253281 1.8487718 1.8487718 1.9684146 1.9684146 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 74 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)) : 0.140 3047.748 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 0.19383 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251488 -5.7251488 -3.2460404 -3.2460404 -3.2395645 -3.2395645 -3.2141049 -3.2141049 -1.9866384 -1.9866384 -1.9841637 -1.9841637 -1.9823017 -1.9823017 -1.9817905 -1.9817905 -1.9782247 -1.9782247 -1.9780605 -1.9780605 -1.9771494 -1.9771494 -1.9763170 -1.9763170 -1.9745373 -1.9745373 -1.9731477 -1.9731477 -0.2826822 -0.2826822 -0.1817244 -0.1817244 0.3138154 0.3138154 0.3682290 0.3682290 0.4799168 0.4799168 0.4904390 0.4904390 0.5336035 0.5336035 0.5675120 0.5675120 0.6106762 0.6106762 0.7084707 0.7084707 0.7894193 0.7894193 0.7991989 0.7991989 0.9602896 0.9602896 1.1875883 1.1875883 1.3615748 1.3615748 1.4328503 1.4328503 1.4452007 1.4452007 1.5769494 1.5769494 1.6905235 1.6905235 1.7084223 1.7084223 1.8253246 1.8253246 1.8500397 1.8500397 1.9682334 1.9682334 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 74 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)) : 0.140 3047.748 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 0.19438 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251482 -5.7251482 -3.2460473 -3.2460473 -3.2395638 -3.2395638 -3.2141043 -3.2141043 -1.9866340 -1.9866340 -1.9841655 -1.9841655 -1.9822959 -1.9822959 -1.9817921 -1.9817921 -1.9782268 -1.9782268 -1.9780621 -1.9780621 -1.9771489 -1.9771489 -1.9763152 -1.9763152 -1.9745372 -1.9745372 -1.9731474 -1.9731474 -0.2824668 -0.2824668 -0.1814697 -0.1814697 0.3139755 0.3139755 0.3681030 0.3681030 0.4798271 0.4798271 0.4903716 0.4903716 0.5336232 0.5336232 0.5672807 0.5672807 0.6106562 0.6106562 0.7082550 0.7082550 0.7890307 0.7890307 0.7990109 0.7990109 0.9603333 0.9603333 1.1874283 1.1874283 1.3612769 1.3612769 1.4321933 1.4321933 1.4449465 1.4449465 1.5763577 1.5763577 1.6917049 1.6917049 1.7077810 1.7077810 1.8253247 1.8253247 1.8513069 1.8513069 1.9680525 1.9680525 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 74 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)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19493 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251477 -5.7251477 -3.2460542 -3.2460542 -3.2395631 -3.2395631 -3.2141037 -3.2141037 -1.9866297 -1.9866297 -1.9841673 -1.9841673 -1.9822901 -1.9822901 -1.9817936 -1.9817936 -1.9782290 -1.9782290 -1.9780637 -1.9780637 -1.9771484 -1.9771484 -1.9763134 -1.9763134 -1.9745371 -1.9745371 -1.9731471 -1.9731471 -0.2822509 -0.2822509 -0.1812142 -0.1812142 0.3141357 0.3141357 0.3679757 0.3679757 0.4797378 0.4797378 0.4903023 0.4903023 0.5336435 0.5336435 0.5670481 0.5670481 0.6106356 0.6106356 0.7080375 0.7080375 0.7886461 0.7886461 0.7988270 0.7988270 0.9603771 0.9603771 1.1872668 1.1872668 1.3609715 1.3609715 1.4315381 1.4315381 1.4446983 1.4446983 1.5757610 1.5757610 1.6928927 1.6928927 1.7071387 1.7071387 1.8253283 1.8253283 1.8525733 1.8525733 1.9678721 1.9678721 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 74 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 0.19548 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251471 -5.7251471 -3.2460611 -3.2460611 -3.2395623 -3.2395623 -3.2141031 -3.2141031 -1.9866253 -1.9866253 -1.9841691 -1.9841691 -1.9822843 -1.9822843 -1.9817951 -1.9817951 -1.9782311 -1.9782311 -1.9780652 -1.9780652 -1.9771479 -1.9771479 -1.9763117 -1.9763117 -1.9745371 -1.9745371 -1.9731467 -1.9731467 -0.2820344 -0.2820344 -0.1809582 -0.1809582 0.3142960 0.3142960 0.3678470 0.3678470 0.4796490 0.4796490 0.4902312 0.4902312 0.5336643 0.5336643 0.5668142 0.5668142 0.6106146 0.6106146 0.7078183 0.7078183 0.7882655 0.7882655 0.7986473 0.7986473 0.9604207 0.9604207 1.1871037 1.1871037 1.3606587 1.3606587 1.4308848 1.4308848 1.4444562 1.4444562 1.5751594 1.5751594 1.6940865 1.6940865 1.7064954 1.7064954 1.8253354 1.8253354 1.8538389 1.8538389 1.9676921 1.9676921 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 74 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)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19604 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251466 -5.7251466 -3.2460680 -3.2460680 -3.2395616 -3.2395616 -3.2141024 -3.2141024 -1.9866210 -1.9866210 -1.9841709 -1.9841709 -1.9822785 -1.9822785 -1.9817966 -1.9817966 -1.9782332 -1.9782332 -1.9780668 -1.9780668 -1.9771474 -1.9771474 -1.9763099 -1.9763099 -1.9745370 -1.9745370 -1.9731464 -1.9731464 -0.2818174 -0.2818174 -0.1807014 -0.1807014 0.3144563 0.3144563 0.3677170 0.3677170 0.4795607 0.4795607 0.4901583 0.4901583 0.5336856 0.5336856 0.5665791 0.5665791 0.6105931 0.6105931 0.7075974 0.7075974 0.7878888 0.7878888 0.7984718 0.7984718 0.9604644 0.9604644 1.1869392 1.1869392 1.3603385 1.3603385 1.4302333 1.4302333 1.4442203 1.4442203 1.5745532 1.5745532 1.6952861 1.6952861 1.7058510 1.7058510 1.8253460 1.8253460 1.8551034 1.8551034 1.9675126 1.9675126 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 74 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)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19659 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251461 -5.7251461 -3.2460749 -3.2460749 -3.2395608 -3.2395608 -3.2141018 -3.2141018 -1.9866166 -1.9866166 -1.9841726 -1.9841726 -1.9822727 -1.9822727 -1.9817981 -1.9817981 -1.9782354 -1.9782354 -1.9780684 -1.9780684 -1.9771470 -1.9771470 -1.9763081 -1.9763081 -1.9745369 -1.9745369 -1.9731461 -1.9731461 -0.2815999 -0.2815999 -0.1804440 -0.1804440 0.3146167 0.3146167 0.3675855 0.3675855 0.4794727 0.4794727 0.4900835 0.4900835 0.5337075 0.5337075 0.5663427 0.5663427 0.6105711 0.6105711 0.7073748 0.7073748 0.7875162 0.7875162 0.7983005 0.7983005 0.9605080 0.9605080 1.1867732 1.1867732 1.3600107 1.3600107 1.4295838 1.4295838 1.4439906 1.4439906 1.5739424 1.5739424 1.6964914 1.6964914 1.7052057 1.7052057 1.8253601 1.8253601 1.8563668 1.8563668 1.9673336 1.9673336 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19714 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251455 -5.7251455 -3.2460818 -3.2460818 -3.2395601 -3.2395601 -3.2141012 -3.2141012 -1.9866122 -1.9866122 -1.9841744 -1.9841744 -1.9822670 -1.9822670 -1.9817996 -1.9817996 -1.9782375 -1.9782375 -1.9780700 -1.9780700 -1.9771465 -1.9771465 -1.9763063 -1.9763063 -1.9745368 -1.9745368 -1.9731457 -1.9731457 -0.2813819 -0.2813819 -0.1801860 -0.1801860 0.3147771 0.3147771 0.3674527 0.3674527 0.4793852 0.4793852 0.4900068 0.4900068 0.5337299 0.5337299 0.5661051 0.5661051 0.6105486 0.6105486 0.7071505 0.7071505 0.7871474 0.7871474 0.7981333 0.7981333 0.9605516 0.9605516 1.1866058 1.1866058 1.3596756 1.3596756 1.4289360 1.4289360 1.4437670 1.4437670 1.5733274 1.5733274 1.6977020 1.6977020 1.7045595 1.7045595 1.8253775 1.8253775 1.8576287 1.8576287 1.9671552 1.9671552 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19769 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251450 -5.7251450 -3.2460888 -3.2460888 -3.2395593 -3.2395593 -3.2141006 -3.2141006 -1.9866078 -1.9866078 -1.9841762 -1.9841762 -1.9822612 -1.9822612 -1.9818010 -1.9818010 -1.9782396 -1.9782396 -1.9780716 -1.9780716 -1.9771460 -1.9771460 -1.9763045 -1.9763045 -1.9745368 -1.9745368 -1.9731454 -1.9731454 -0.2811633 -0.2811633 -0.1799273 -0.1799273 0.3149376 0.3149376 0.3673185 0.3673185 0.4792982 0.4792982 0.4899283 0.4899283 0.5337529 0.5337529 0.5658664 0.5658664 0.6105256 0.6105256 0.7069245 0.7069245 0.7867827 0.7867827 0.7979702 0.7979702 0.9605951 0.9605951 1.1864368 1.1864368 1.3593330 1.3593330 1.4282902 1.4282902 1.4435497 1.4435497 1.5727083 1.5727083 1.6989179 1.6989179 1.7039125 1.7039125 1.8253984 1.8253984 1.8588892 1.8588892 1.9669774 1.9669774 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19824 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251444 -5.7251444 -3.2460957 -3.2460957 -3.2395585 -3.2395585 -3.2140999 -3.2140999 -1.9866035 -1.9866035 -1.9841780 -1.9841780 -1.9822554 -1.9822554 -1.9818025 -1.9818025 -1.9782418 -1.9782418 -1.9780731 -1.9780731 -1.9771455 -1.9771455 -1.9763027 -1.9763027 -1.9745367 -1.9745367 -1.9731451 -1.9731451 -0.2809442 -0.2809442 -0.1796679 -0.1796679 0.3150981 0.3150981 0.3671828 0.3671828 0.4792115 0.4792115 0.4898478 0.4898478 0.5337764 0.5337764 0.5656265 0.5656265 0.6105021 0.6105021 0.7066968 0.7066968 0.7864219 0.7864219 0.7978112 0.7978112 0.9606386 0.9606386 1.1862663 1.1862663 1.3589830 1.3589830 1.4276463 1.4276463 1.4433386 1.4433386 1.5720852 1.5720852 1.7001387 1.7001387 1.7032646 1.7032646 1.8254227 1.8254227 1.8601479 1.8601479 1.9668002 1.9668002 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 74 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)) : 0.140 3047.748 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 0.19879 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251439 -5.7251439 -3.2461027 -3.2461027 -3.2395578 -3.2395578 -3.2140993 -3.2140993 -1.9865991 -1.9865991 -1.9841798 -1.9841798 -1.9822497 -1.9822497 -1.9818039 -1.9818039 -1.9782439 -1.9782439 -1.9780747 -1.9780747 -1.9771450 -1.9771450 -1.9763009 -1.9763009 -1.9745366 -1.9745366 -1.9731447 -1.9731447 -0.2807246 -0.2807246 -0.1794079 -0.1794079 0.3152586 0.3152586 0.3670458 0.3670458 0.4791253 0.4791253 0.4897655 0.4897655 0.5338005 0.5338005 0.5653854 0.5653854 0.6104782 0.6104782 0.7064676 0.7064676 0.7860651 0.7860651 0.7976564 0.7976564 0.9606820 0.9606820 1.1860943 1.1860943 1.3586256 1.3586256 1.4270043 1.4270043 1.4431338 1.4431338 1.5714583 1.5714583 1.7013644 1.7013644 1.7026160 1.7026160 1.8254505 1.8254505 1.8614048 1.8614048 1.9666239 1.9666239 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 74 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)) : 0.140 3047.748 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 0.19934 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251434 -5.7251434 -3.2461096 -3.2461096 -3.2395570 -3.2395570 -3.2140987 -3.2140987 -1.9865947 -1.9865947 -1.9841816 -1.9841816 -1.9822440 -1.9822440 -1.9818054 -1.9818054 -1.9782460 -1.9782460 -1.9780763 -1.9780763 -1.9771445 -1.9771445 -1.9762991 -1.9762991 -1.9745365 -1.9745365 -1.9731444 -1.9731444 -0.2805045 -0.2805045 -0.1791472 -0.1791472 0.3154192 0.3154192 0.3669073 0.3669073 0.4790394 0.4790394 0.4896812 0.4896812 0.5338251 0.5338251 0.5651432 0.5651432 0.6104537 0.6104537 0.7062367 0.7062367 0.7857122 0.7857122 0.7975057 0.7975057 0.9607254 0.9607254 1.1859208 1.1859208 1.3582608 1.3582608 1.4263642 1.4263642 1.4429352 1.4429352 1.5708277 1.5708277 1.7019666 1.7019666 1.7025946 1.7025946 1.8254815 1.8254815 1.8626595 1.8626595 1.9664483 1.9664483 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.19989 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251428 -5.7251428 -3.2461166 -3.2461166 -3.2395563 -3.2395563 -3.2140981 -3.2140981 -1.9865903 -1.9865903 -1.9841834 -1.9841834 -1.9822382 -1.9822382 -1.9818068 -1.9818068 -1.9782482 -1.9782482 -1.9780779 -1.9780779 -1.9771440 -1.9771440 -1.9762973 -1.9762973 -1.9745365 -1.9745365 -1.9731441 -1.9731441 -0.2802839 -0.2802839 -0.1788859 -0.1788859 0.3155798 0.3155798 0.3667674 0.3667674 0.4789540 0.4789540 0.4895950 0.4895950 0.5338503 0.5338503 0.5648998 0.5648998 0.6104289 0.6104289 0.7060042 0.7060042 0.7853633 0.7853633 0.7973590 0.7973590 0.9607687 0.9607687 1.1857459 1.1857459 1.3578888 1.3578888 1.4257260 1.4257260 1.4427429 1.4427429 1.5701937 1.5701937 1.7013165 1.7013165 1.7038293 1.7038293 1.8255160 1.8255160 1.8639121 1.8639121 1.9662736 1.9662736 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20044 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251423 -5.7251423 -3.2461236 -3.2461236 -3.2395555 -3.2395555 -3.2140974 -3.2140974 -1.9865859 -1.9865859 -1.9841851 -1.9841851 -1.9822325 -1.9822325 -1.9818081 -1.9818081 -1.9782503 -1.9782503 -1.9780795 -1.9780795 -1.9771435 -1.9771435 -1.9762955 -1.9762955 -1.9745364 -1.9745364 -1.9731437 -1.9731437 -0.2800627 -0.2800627 -0.1786239 -0.1786239 0.3157404 0.3157404 0.3666261 0.3666261 0.4788689 0.4788689 0.4895069 0.4895069 0.5338761 0.5338761 0.5646554 0.5646554 0.6104035 0.6104035 0.7057701 0.7057701 0.7850183 0.7850183 0.7972165 0.7972165 0.9608120 0.9608120 1.1855694 1.1855694 1.3575094 1.3575094 1.4250898 1.4250898 1.4425568 1.4425568 1.5695563 1.5695563 1.7006658 1.7006658 1.7050683 1.7050683 1.8255538 1.8255538 1.8651621 1.8651621 1.9661000 1.9661000 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 74 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)) : 0.140 3047.748 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 0.20099 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251417 -5.7251417 -3.2461306 -3.2461306 -3.2395548 -3.2395548 -3.2140968 -3.2140968 -1.9865815 -1.9865815 -1.9841869 -1.9841869 -1.9822268 -1.9822268 -1.9818095 -1.9818095 -1.9782525 -1.9782525 -1.9780811 -1.9780811 -1.9771431 -1.9771431 -1.9762937 -1.9762937 -1.9745363 -1.9745363 -1.9731434 -1.9731434 -0.2798410 -0.2798410 -0.1783613 -0.1783613 0.3159010 0.3159010 0.3664834 0.3664834 0.4787842 0.4787842 0.4894168 0.4894168 0.5339025 0.5339025 0.5644100 0.5644100 0.6103778 0.6103778 0.7055345 0.7055345 0.7846773 0.7846773 0.7970780 0.7970780 0.9608551 0.9608551 1.1853914 1.1853914 1.3571228 1.3571228 1.4244555 1.4244555 1.4423769 1.4423769 1.5689158 1.5689158 1.7000144 1.7000144 1.7063114 1.7063114 1.8255949 1.8255949 1.8664095 1.8664095 1.9659274 1.9659274 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 74 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)) : 0.140 3047.748 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 0.20154 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251412 -5.7251412 -3.2461376 -3.2461376 -3.2395540 -3.2395540 -3.2140962 -3.2140962 -1.9865771 -1.9865771 -1.9841887 -1.9841887 -1.9822211 -1.9822211 -1.9818109 -1.9818109 -1.9782546 -1.9782546 -1.9780826 -1.9780826 -1.9771426 -1.9771426 -1.9762919 -1.9762919 -1.9745362 -1.9745362 -1.9731430 -1.9731430 -0.2796188 -0.2796188 -0.1780980 -0.1780980 0.3160617 0.3160617 0.3663392 0.3663392 0.4786999 0.4786999 0.4893247 0.4893247 0.5339295 0.5339295 0.5641635 0.5641635 0.6103516 0.6103516 0.7052974 0.7052974 0.7843402 0.7843402 0.7969435 0.7969435 0.9608983 0.9608983 1.1852119 1.1852119 1.3567289 1.3567289 1.4238231 1.4238231 1.4422033 1.4422033 1.5682721 1.5682721 1.6993625 1.6993625 1.7075584 1.7075584 1.8256394 1.8256394 1.8676540 1.8676540 1.9657559 1.9657559 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 74 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)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20209 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251406 -5.7251406 -3.2461446 -3.2461446 -3.2395532 -3.2395532 -3.2140956 -3.2140956 -1.9865727 -1.9865727 -1.9841905 -1.9841905 -1.9822154 -1.9822154 -1.9818122 -1.9818122 -1.9782568 -1.9782568 -1.9780842 -1.9780842 -1.9771421 -1.9771421 -1.9762901 -1.9762901 -1.9745361 -1.9745361 -1.9731427 -1.9731427 -0.2793961 -0.2793961 -0.1778341 -0.1778341 0.3162223 0.3162223 0.3661935 0.3661935 0.4786160 0.4786160 0.4892307 0.4892307 0.5339570 0.5339570 0.5639159 0.5639159 0.6103249 0.6103249 0.7050587 0.7050587 0.7840071 0.7840071 0.7968131 0.7968131 0.9609413 0.9609413 1.1850309 1.1850309 1.3563279 1.3563279 1.4231927 1.4231927 1.4420358 1.4420358 1.5676255 1.5676255 1.6987100 1.6987100 1.7088092 1.7088092 1.8256871 1.8256871 1.8688954 1.8688954 1.9655858 1.9655858 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 74 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)) : 0.130 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 0.20264 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251401 -5.7251401 -3.2461516 -3.2461516 -3.2395525 -3.2395525 -3.2140949 -3.2140949 -1.9865683 -1.9865683 -1.9841923 -1.9841923 -1.9822098 -1.9822098 -1.9818135 -1.9818135 -1.9782589 -1.9782589 -1.9780858 -1.9780858 -1.9771416 -1.9771416 -1.9762882 -1.9762882 -1.9745361 -1.9745361 -1.9731423 -1.9731423 -0.2791729 -0.2791729 -0.1775695 -0.1775695 0.3163829 0.3163829 0.3660465 0.3660465 0.4785324 0.4785324 0.4891347 0.4891347 0.5339851 0.5339851 0.5636674 0.5636674 0.6102979 0.6102979 0.7048185 0.7048185 0.7836778 0.7836778 0.7966868 0.7966868 0.9609843 0.9609843 1.1848484 1.1848484 1.3559199 1.3559199 1.4225642 1.4225642 1.4418745 1.4418745 1.5669761 1.5669761 1.6980570 1.6980570 1.7100636 1.7100636 1.8257381 1.8257381 1.8701335 1.8701335 1.9654171 1.9654171 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20319 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251395 -5.7251395 -3.2461586 -3.2461586 -3.2395517 -3.2395517 -3.2140943 -3.2140943 -1.9865638 -1.9865638 -1.9841941 -1.9841941 -1.9822041 -1.9822041 -1.9818148 -1.9818148 -1.9782611 -1.9782611 -1.9780874 -1.9780874 -1.9771411 -1.9771411 -1.9762864 -1.9762864 -1.9745360 -1.9745360 -1.9731420 -1.9731420 -0.2789491 -0.2789491 -0.1773043 -0.1773043 0.3165435 0.3165435 0.3658979 0.3658979 0.4784492 0.4784492 0.4890367 0.4890367 0.5340138 0.5340138 0.5634179 0.5634179 0.6102704 0.6102704 0.7045769 0.7045769 0.7833525 0.7833525 0.7965644 0.7965644 0.9610271 0.9610271 1.1846644 1.1846644 1.3555047 1.3555047 1.4219378 1.4219378 1.4417193 1.4417193 1.5663241 1.5663241 1.6974036 1.6974036 1.7113215 1.7113215 1.8257925 1.8257925 1.8713680 1.8713680 1.9652500 1.9652500 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20374 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251390 -5.7251390 -3.2461656 -3.2461656 -3.2395510 -3.2395510 -3.2140937 -3.2140937 -1.9865594 -1.9865594 -1.9841959 -1.9841959 -1.9821985 -1.9821985 -1.9818160 -1.9818160 -1.9782632 -1.9782632 -1.9780890 -1.9780890 -1.9771406 -1.9771406 -1.9762846 -1.9762846 -1.9745359 -1.9745359 -1.9731416 -1.9731416 -0.2787249 -0.2787249 -0.1770384 -0.1770384 0.3167041 0.3167041 0.3657479 0.3657479 0.4783663 0.4783663 0.4889367 0.4889367 0.5340432 0.5340432 0.5631674 0.5631674 0.6102425 0.6102425 0.7043339 0.7043339 0.7830310 0.7830310 0.7964460 0.7964460 0.9610699 0.9610699 1.1844789 1.1844789 1.3550826 1.3550826 1.4213132 1.4213132 1.4415703 1.4415703 1.5656694 1.5656694 1.6967496 1.6967496 1.7125828 1.7125828 1.8258500 1.8258500 1.8725986 1.8725986 1.9650846 1.9650846 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20430 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251384 -5.7251384 -3.2461727 -3.2461727 -3.2395502 -3.2395502 -3.2140930 -3.2140930 -1.9865550 -1.9865550 -1.9841977 -1.9841977 -1.9821929 -1.9821929 -1.9818173 -1.9818173 -1.9782654 -1.9782654 -1.9780906 -1.9780906 -1.9771401 -1.9771401 -1.9762827 -1.9762827 -1.9745358 -1.9745358 -1.9731413 -1.9731413 -0.2785001 -0.2785001 -0.1767719 -0.1767719 0.3168647 0.3168647 0.3655965 0.3655965 0.4782838 0.4782838 0.4888348 0.4888348 0.5340731 0.5340731 0.5629161 0.5629161 0.6102142 0.6102142 0.7040894 0.7040894 0.7827134 0.7827134 0.7963317 0.7963317 0.9611126 0.9611126 1.1842919 1.1842919 1.3546535 1.3546535 1.4206907 1.4206907 1.4414272 1.4414272 1.5650123 1.5650123 1.6960953 1.6960953 1.7138473 1.7138473 1.8259109 1.8259109 1.8738251 1.8738251 1.9649210 1.9649210 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 74 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)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20485 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251379 -5.7251379 -3.2461797 -3.2461797 -3.2395494 -3.2395494 -3.2140924 -3.2140924 -1.9865506 -1.9865506 -1.9841995 -1.9841995 -1.9821873 -1.9821873 -1.9818185 -1.9818185 -1.9782675 -1.9782675 -1.9780922 -1.9780922 -1.9771396 -1.9771396 -1.9762809 -1.9762809 -1.9745357 -1.9745357 -1.9731409 -1.9731409 -0.2782749 -0.2782749 -0.1765047 -0.1765047 0.3170252 0.3170252 0.3654435 0.3654435 0.4782016 0.4782016 0.4887308 0.4887308 0.5341036 0.5341036 0.5626638 0.5626638 0.6101855 0.6101855 0.7038436 0.7038436 0.7823997 0.7823997 0.7962212 0.7962212 0.9611552 0.9611552 1.1841034 1.1841034 1.3542175 1.3542175 1.4200701 1.4200701 1.4412902 1.4412902 1.5643528 1.5643528 1.6954406 1.6954406 1.7151149 1.7151149 1.8259750 1.8259750 1.8750473 1.8750473 1.9647594 1.9647594 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 74 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 0.20540 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251373 -5.7251373 -3.2461867 -3.2461867 -3.2395487 -3.2395487 -3.2140918 -3.2140918 -1.9865461 -1.9865461 -1.9842013 -1.9842013 -1.9821818 -1.9821818 -1.9818197 -1.9818197 -1.9782697 -1.9782697 -1.9780938 -1.9780938 -1.9771391 -1.9771391 -1.9762791 -1.9762791 -1.9745356 -1.9745356 -1.9731406 -1.9731406 -0.2780491 -0.2780491 -0.1762369 -0.1762369 0.3171857 0.3171857 0.3652891 0.3652891 0.4781197 0.4781197 0.4886247 0.4886247 0.5341347 0.5341347 0.5624106 0.5624106 0.6101564 0.6101564 0.7035964 0.7035964 0.7820899 0.7820899 0.7961148 0.7961148 0.9611978 0.9611978 1.1839134 1.1839134 1.3537747 1.3537747 1.4194516 1.4194516 1.4411591 1.4411591 1.5636912 1.5636912 1.6947855 1.6947855 1.7163855 1.7163855 1.8260423 1.8260423 1.8762647 1.8762647 1.9646001 1.9646001 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 74 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)) : 0.140 3047.748 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 0.20595 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251368 -5.7251368 -3.2461938 -3.2461938 -3.2395479 -3.2395479 -3.2140911 -3.2140911 -1.9865417 -1.9865417 -1.9842031 -1.9842031 -1.9821762 -1.9821762 -1.9818208 -1.9818208 -1.9782719 -1.9782719 -1.9780954 -1.9780954 -1.9771386 -1.9771386 -1.9762772 -1.9762772 -1.9745356 -1.9745356 -1.9731402 -1.9731402 -0.2778228 -0.2778228 -0.1759684 -0.1759684 0.3173462 0.3173462 0.3651332 0.3651332 0.4780381 0.4780381 0.4885167 0.4885167 0.5341664 0.5341664 0.5621566 0.5621566 0.6101270 0.6101270 0.7033478 0.7033478 0.7817839 0.7817839 0.7960123 0.7960123 0.9612402 0.9612402 1.1837218 1.1837218 1.3533252 1.3533252 1.4188350 1.4188350 1.4410340 1.4410340 1.5630273 1.5630273 1.6941301 1.6941301 1.7176588 1.7176588 1.8261128 1.8261128 1.8774772 1.8774772 1.9644431 1.9644431 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20650 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251362 -5.7251362 -3.2462008 -3.2462008 -3.2395471 -3.2395471 -3.2140905 -3.2140905 -1.9865373 -1.9865373 -1.9842049 -1.9842049 -1.9821707 -1.9821707 -1.9818219 -1.9818219 -1.9782740 -1.9782740 -1.9780970 -1.9780970 -1.9771381 -1.9771381 -1.9762754 -1.9762754 -1.9745355 -1.9745355 -1.9731399 -1.9731399 -0.2775960 -0.2775960 -0.1756993 -0.1756993 0.3175066 0.3175066 0.3649758 0.3649758 0.4779569 0.4779569 0.4884065 0.4884065 0.5341988 0.5341988 0.5619017 0.5619017 0.6100971 0.6100971 0.7030980 0.7030980 0.7814817 0.7814817 0.7959137 0.7959137 0.9612825 0.9612825 1.1835288 1.1835288 1.3528691 1.3528691 1.4182204 1.4182204 1.4409146 1.4409146 1.5623615 1.5623615 1.6934745 1.6934745 1.7189349 1.7189349 1.8261865 1.8261865 1.8786843 1.8786843 1.9642888 1.9642888 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 74 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)) : 0.130 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 0.20705 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251357 -5.7251357 -3.2462079 -3.2462079 -3.2395464 -3.2395464 -3.2140899 -3.2140899 -1.9865328 -1.9865328 -1.9842067 -1.9842067 -1.9821653 -1.9821653 -1.9818230 -1.9818230 -1.9782762 -1.9782762 -1.9780986 -1.9780986 -1.9771376 -1.9771376 -1.9762735 -1.9762735 -1.9745354 -1.9745354 -1.9731395 -1.9731395 -0.2773687 -0.2773687 -0.1754296 -0.1754296 0.3176670 0.3176670 0.3648169 0.3648169 0.4778759 0.4778759 0.4882944 0.4882944 0.5342317 0.5342317 0.5616460 0.5616460 0.6100669 0.6100669 0.7028468 0.7028468 0.7811834 0.7811834 0.7958190 0.7958190 0.9613247 0.9613247 1.1833343 1.1833343 1.3524063 1.3524063 1.4176078 1.4176078 1.4408011 1.4408011 1.5616937 1.5616937 1.6928185 1.6928185 1.7202136 1.7202136 1.8262635 1.8262635 1.8798857 1.8798857 1.9641373 1.9641373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20760 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251351 -5.7251351 -3.2462144 -3.2462144 -3.2395455 -3.2395455 -3.2140892 -3.2140892 -1.9865189 -1.9865189 -1.9841930 -1.9841930 -1.9821164 -1.9821164 -1.9818240 -1.9818240 -1.9782731 -1.9782731 -1.9780916 -1.9780916 -1.9771357 -1.9771357 -1.9762687 -1.9762687 -1.9745340 -1.9745340 -1.9731388 -1.9731388 -0.2771407 -0.2771407 -0.1751587 -0.1751587 0.3178278 0.3178278 0.3646573 0.3646573 0.4777975 0.4777975 0.4881847 0.4881847 0.5342655 0.5342655 0.5613902 0.5613902 0.6100381 0.6100381 0.7025967 0.7025967 0.7808891 0.7808891 0.7957292 0.7957292 0.9613674 0.9613674 1.1831383 1.1831383 1.3519375 1.3519375 1.4169973 1.4169973 1.4406937 1.4406937 1.5610284 1.5610284 1.6921637 1.6921637 1.7214960 1.7214960 1.8263446 1.8263446 1.8810853 1.8810853 1.9639891 1.9639891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20815 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251345 -5.7251345 -3.2462215 -3.2462215 -3.2395447 -3.2395447 -3.2140886 -3.2140886 -1.9865144 -1.9865144 -1.9841948 -1.9841948 -1.9821111 -1.9821111 -1.9818250 -1.9818250 -1.9782753 -1.9782753 -1.9780933 -1.9780933 -1.9771352 -1.9771352 -1.9762669 -1.9762669 -1.9745339 -1.9745339 -1.9731384 -1.9731384 -0.2769124 -0.2769124 -0.1748877 -0.1748877 0.3179880 0.3179880 0.3644954 0.3644954 0.4777170 0.4777170 0.4880684 0.4880684 0.5342997 0.5342997 0.5611329 0.5611329 0.6100072 0.6100072 0.7023432 0.7023432 0.7805984 0.7805984 0.7956423 0.7956423 0.9614094 0.9614094 1.1829407 1.1829407 1.3514618 1.3514618 1.4163887 1.4163887 1.4405915 1.4405915 1.5603570 1.5603570 1.6915074 1.6915074 1.7227795 1.7227795 1.8264279 1.8264279 1.8822744 1.8822744 1.9638441 1.9638441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 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 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20870 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251340 -5.7251340 -3.2462286 -3.2462286 -3.2395439 -3.2395439 -3.2140879 -3.2140879 -1.9865100 -1.9865100 -1.9841967 -1.9841967 -1.9821058 -1.9821058 -1.9818259 -1.9818259 -1.9782774 -1.9782774 -1.9780949 -1.9780949 -1.9771347 -1.9771347 -1.9762650 -1.9762650 -1.9745338 -1.9745338 -1.9731381 -1.9731381 -0.2766836 -0.2766836 -0.1746160 -0.1746160 0.3181482 0.3181482 0.3643320 0.3643320 0.4776369 0.4776369 0.4879501 0.4879501 0.5343345 0.5343345 0.5608750 0.5608750 0.6099759 0.6099759 0.7020884 0.7020884 0.7803114 0.7803114 0.7955592 0.7955592 0.9614512 0.9614512 1.1827417 1.1827417 1.3509798 1.3509798 1.4157822 1.4157822 1.4404949 1.4404949 1.5596840 1.5596840 1.6908509 1.6908509 1.7240653 1.7240653 1.8265144 1.8265144 1.8834566 1.8834566 1.9637026 1.9637026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20925 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251334 -5.7251334 -3.2462356 -3.2462356 -3.2395431 -3.2395431 -3.2140873 -3.2140873 -1.9865055 -1.9865055 -1.9841985 -1.9841985 -1.9821006 -1.9821006 -1.9818268 -1.9818268 -1.9782796 -1.9782796 -1.9780965 -1.9780965 -1.9771342 -1.9771342 -1.9762631 -1.9762631 -1.9745337 -1.9745337 -1.9731377 -1.9731377 -0.2764543 -0.2764543 -0.1743437 -0.1743437 0.3183082 0.3183082 0.3641671 0.3641671 0.4775570 0.4775570 0.4878296 0.4878296 0.5343699 0.5343699 0.5606163 0.5606163 0.6099443 0.6099443 0.7018325 0.7018325 0.7800281 0.7800281 0.7954800 0.7954800 0.9614929 0.9614929 1.1825411 1.1825411 1.3504915 1.3504915 1.4151777 1.4151777 1.4404038 1.4404038 1.5590095 1.5590095 1.6901942 1.6901942 1.7253532 1.7253532 1.8266040 1.8266040 1.8846317 1.8846317 1.9635651 1.9635651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.20980 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251329 -5.7251329 -3.2462427 -3.2462427 -3.2395424 -3.2395424 -3.2140866 -3.2140866 -1.9865011 -1.9865011 -1.9842004 -1.9842004 -1.9820954 -1.9820954 -1.9818276 -1.9818276 -1.9782818 -1.9782818 -1.9780981 -1.9780981 -1.9771337 -1.9771337 -1.9762613 -1.9762613 -1.9745336 -1.9745336 -1.9731374 -1.9731374 -0.2762244 -0.2762244 -0.1740707 -0.1740707 0.3184682 0.3184682 0.3640007 0.3640007 0.4774774 0.4774774 0.4877071 0.4877071 0.5344060 0.5344060 0.5603570 0.5603570 0.6099124 0.6099124 0.7015754 0.7015754 0.7797486 0.7797486 0.7954046 0.7954046 0.9615345 0.9615345 1.1823391 1.1823391 1.3499970 1.3499970 1.4145752 1.4145752 1.4403180 1.4403180 1.5583335 1.5583335 1.6895374 1.6895374 1.7266431 1.7266431 1.8266968 1.8266968 1.8857990 1.8857990 1.9634319 1.9634319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21035 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251323 -5.7251323 -3.2462499 -3.2462499 -3.2395416 -3.2395416 -3.2140860 -3.2140860 -1.9864967 -1.9864967 -1.9842023 -1.9842023 -1.9820903 -1.9820903 -1.9818284 -1.9818284 -1.9782840 -1.9782840 -1.9780998 -1.9780998 -1.9771332 -1.9771332 -1.9762594 -1.9762594 -1.9745335 -1.9745335 -1.9731370 -1.9731370 -0.2759941 -0.2759941 -0.1737971 -0.1737971 0.3186281 0.3186281 0.3638327 0.3638327 0.4773981 0.4773981 0.4875825 0.4875825 0.5344427 0.5344427 0.5600970 0.5600970 0.6098802 0.6098802 0.7013173 0.7013173 0.7794727 0.7794727 0.7953330 0.7953330 0.9615760 0.9615760 1.1821355 1.1821355 1.3494964 1.3494964 1.4139747 1.4139747 1.4402377 1.4402377 1.5576562 1.5576562 1.6888806 1.6888806 1.7279350 1.7279350 1.8267928 1.8267928 1.8869583 1.8869583 1.9633032 1.9633032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 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 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.21090 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251318 -5.7251318 -3.2462570 -3.2462570 -3.2395408 -3.2395408 -3.2140854 -3.2140854 -1.9864922 -1.9864922 -1.9842041 -1.9842041 -1.9820853 -1.9820853 -1.9818291 -1.9818291 -1.9782862 -1.9782862 -1.9781014 -1.9781014 -1.9771327 -1.9771327 -1.9762575 -1.9762575 -1.9745334 -1.9745334 -1.9731366 -1.9731366 -0.2757633 -0.2757633 -0.1735229 -0.1735229 0.3187879 0.3187879 0.3636632 0.3636632 0.4773189 0.4773189 0.4874558 0.4874558 0.5344800 0.5344800 0.5598363 0.5598363 0.6098476 0.6098476 0.7010581 0.7010581 0.7792006 0.7792006 0.7952653 0.7952653 0.9616173 0.9616173 1.1819305 1.1819305 1.3489897 1.3489897 1.4133763 1.4133763 1.4401625 1.4401625 1.5569775 1.5569775 1.6882236 1.6882236 1.7292287 1.7292287 1.8268919 1.8268919 1.8881090 1.8881090 1.9631795 1.9631795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21145 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251312 -5.7251312 -3.2462641 -3.2462641 -3.2395401 -3.2395401 -3.2140847 -3.2140847 -1.9864878 -1.9864878 -1.9842060 -1.9842060 -1.9820803 -1.9820803 -1.9818297 -1.9818297 -1.9782884 -1.9782884 -1.9781030 -1.9781030 -1.9771322 -1.9771322 -1.9762557 -1.9762557 -1.9745334 -1.9745334 -1.9731363 -1.9731363 -0.2755320 -0.2755320 -0.1732480 -0.1732480 0.3189476 0.3189476 0.3634922 0.3634922 0.4772400 0.4772400 0.4873270 0.4873270 0.5345179 0.5345179 0.5595751 0.5595751 0.6098148 0.6098148 0.7007978 0.7007978 0.7789321 0.7789321 0.7952012 0.7952012 0.9616585 0.9616585 1.1817240 1.1817240 1.3484772 1.3484772 1.4127799 1.4127799 1.4400926 1.4400926 1.5562977 1.5562977 1.6875667 1.6875667 1.7305241 1.7305241 1.8269941 1.8269941 1.8892506 1.8892506 1.9630612 1.9630612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 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 0.21200 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251307 -5.7251307 -3.2462712 -3.2462712 -3.2395393 -3.2395393 -3.2140841 -3.2140841 -1.9864833 -1.9864833 -1.9842078 -1.9842078 -1.9820754 -1.9820754 -1.9818303 -1.9818303 -1.9782906 -1.9782906 -1.9781046 -1.9781046 -1.9771317 -1.9771317 -1.9762538 -1.9762538 -1.9745333 -1.9745333 -1.9731359 -1.9731359 -0.2753002 -0.2753002 -0.1729725 -0.1729725 0.3191072 0.3191072 0.3633196 0.3633196 0.4771613 0.4771613 0.4871961 0.4871961 0.5345565 0.5345565 0.5593133 0.5593133 0.6097816 0.6097816 0.7005366 0.7005366 0.7786673 0.7786673 0.7951410 0.7951410 0.9616995 0.9616995 1.1815159 1.1815159 1.3479589 1.3479589 1.4121856 1.4121856 1.4400277 1.4400277 1.5556167 1.5556167 1.6869097 1.6869097 1.7318211 1.7318211 1.8270995 1.8270995 1.8903825 1.8903825 1.9629487 1.9629487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 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 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21256 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251301 -5.7251301 -3.2462783 -3.2462783 -3.2395385 -3.2395385 -3.2140834 -3.2140834 -1.9864789 -1.9864789 -1.9842097 -1.9842097 -1.9820705 -1.9820705 -1.9818308 -1.9818308 -1.9782928 -1.9782928 -1.9781063 -1.9781063 -1.9771312 -1.9771312 -1.9762519 -1.9762519 -1.9745332 -1.9745332 -1.9731356 -1.9731356 -0.2750678 -0.2750678 -0.1726964 -0.1726964 0.3192667 0.3192667 0.3631455 0.3631455 0.4770828 0.4770828 0.4870631 0.4870631 0.5345956 0.5345956 0.5590509 0.5590509 0.6097482 0.6097482 0.7002744 0.7002744 0.7784061 0.7784061 0.7950845 0.7950845 0.9617404 0.9617404 1.1813064 1.1813064 1.3474347 1.3474347 1.4115933 1.4115933 1.4399677 1.4399677 1.5549348 1.5549348 1.6862528 1.6862528 1.7331197 1.7331197 1.8272080 1.8272080 1.8915042 1.8915042 1.9628423 1.9628423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21311 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251295 -5.7251295 -3.2462855 -3.2462855 -3.2395377 -3.2395377 -3.2140828 -3.2140828 -1.9864744 -1.9864744 -1.9842116 -1.9842116 -1.9820658 -1.9820658 -1.9818311 -1.9818311 -1.9782949 -1.9782949 -1.9781079 -1.9781079 -1.9771307 -1.9771307 -1.9762500 -1.9762500 -1.9745331 -1.9745331 -1.9731352 -1.9731352 -0.2748350 -0.2748350 -0.1724196 -0.1724196 0.3194260 0.3194260 0.3629698 0.3629698 0.4770045 0.4770045 0.4869279 0.4869279 0.5346354 0.5346354 0.5587880 0.5587880 0.6097145 0.6097145 0.7000113 0.7000113 0.7781485 0.7781485 0.7950317 0.7950317 0.9617811 0.9617811 1.1810954 1.1810954 1.3469050 1.3469050 1.4110030 1.4110030 1.4399127 1.4399127 1.5542518 1.5542518 1.6855959 1.6855959 1.7344197 1.7344197 1.8273197 1.8273197 1.8926151 1.8926151 1.9627427 1.9627427 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21366 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251291 -5.7251291 -3.2462930 -3.2462930 -3.2395388 -3.2395388 -3.2140829 -3.2140829 -1.9864714 -1.9864714 -1.9842162 -1.9842162 -1.9820668 -1.9820668 -1.9818332 -1.9818332 -1.9782984 -1.9782984 -1.9781127 -1.9781127 -1.9771508 -1.9771508 -1.9762552 -1.9762552 -1.9745430 -1.9745430 -1.9731393 -1.9731393 -0.2746018 -0.2746018 -0.1721422 -0.1721422 0.3195847 0.3195847 0.3627923 0.3627923 0.4769241 0.4769241 0.4867819 0.4867819 0.5346692 0.5346692 0.5585237 0.5585237 0.6096769 0.6096769 0.6997469 0.6997469 0.7778877 0.7778877 0.7949813 0.7949813 0.9618195 0.9618195 1.1808825 1.1808825 1.3463693 1.3463693 1.4104140 1.4104140 1.4398621 1.4398621 1.5535673 1.5535673 1.6849371 1.6849371 1.7357211 1.7357211 1.8274313 1.8274313 1.8937122 1.8937122 1.9626496 1.9626496 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 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 0.21421 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251285 -5.7251285 -3.2463001 -3.2463001 -3.2395380 -3.2395380 -3.2140823 -3.2140823 -1.9864669 -1.9864669 -1.9842181 -1.9842181 -1.9820622 -1.9820622 -1.9818335 -1.9818335 -1.9783006 -1.9783006 -1.9781143 -1.9781143 -1.9771503 -1.9771503 -1.9762533 -1.9762533 -1.9745429 -1.9745429 -1.9731389 -1.9731389 -0.2743680 -0.2743680 -0.1718642 -0.1718642 0.3197438 0.3197438 0.3626135 0.3626135 0.4768462 0.4768462 0.4866425 0.4866425 0.5347102 0.5347102 0.5582599 0.5582599 0.6096427 0.6096427 0.6994821 0.6994821 0.7776372 0.7776372 0.7949359 0.7949359 0.9618599 0.9618599 1.1806685 1.1806685 1.3458285 1.3458285 1.4098278 1.4098278 1.4398165 1.4398165 1.5528827 1.5528827 1.6842804 1.6842804 1.7370237 1.7370237 1.8275492 1.8275492 1.8947996 1.8947996 1.9625649 1.9625649 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21476 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251279 -5.7251279 -3.2463072 -3.2463072 -3.2395372 -3.2395372 -3.2140816 -3.2140816 -1.9864625 -1.9864625 -1.9842199 -1.9842199 -1.9820576 -1.9820576 -1.9818337 -1.9818337 -1.9783028 -1.9783028 -1.9781160 -1.9781160 -1.9771498 -1.9771498 -1.9762514 -1.9762514 -1.9745428 -1.9745428 -1.9731386 -1.9731386 -0.2741337 -0.2741337 -0.1715855 -0.1715855 0.3199027 0.3199027 0.3624332 0.3624332 0.4767685 0.4767685 0.4865010 0.4865010 0.5347519 0.5347519 0.5579956 0.5579956 0.6096082 0.6096082 0.6992164 0.6992164 0.7773902 0.7773902 0.7948941 0.7948941 0.9619001 0.9619001 1.1804530 1.1804530 1.3452824 1.3452824 1.4092437 1.4092437 1.4397756 1.4397756 1.5521975 1.5521975 1.6836238 1.6836238 1.7383274 1.7383274 1.8276703 1.8276703 1.8958742 1.8958742 1.9624885 1.9624885 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21531 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251274 -5.7251274 -3.2463144 -3.2463144 -3.2395364 -3.2395364 -3.2140810 -3.2140810 -1.9864580 -1.9864580 -1.9842218 -1.9842218 -1.9820531 -1.9820531 -1.9818338 -1.9818338 -1.9783050 -1.9783050 -1.9781176 -1.9781176 -1.9771494 -1.9771494 -1.9762495 -1.9762495 -1.9745427 -1.9745427 -1.9731382 -1.9731382 -0.2738989 -0.2738989 -0.1713062 -0.1713062 0.3200614 0.3200614 0.3622513 0.3622513 0.4766909 0.4766909 0.4863574 0.4863574 0.5347942 0.5347942 0.5577308 0.5577308 0.6095735 0.6095735 0.6989499 0.6989499 0.7771468 0.7771468 0.7948560 0.7948560 0.9619401 0.9619401 1.1802361 1.1802361 1.3447310 1.3447310 1.4086616 1.4086616 1.4397391 1.4397391 1.5515116 1.5515116 1.6829674 1.6829674 1.7396322 1.7396322 1.8277946 1.8277946 1.8969353 1.8969353 1.9624210 1.9624210 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21586 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251268 -5.7251268 -3.2463216 -3.2463216 -3.2395357 -3.2395357 -3.2140804 -3.2140804 -1.9864535 -1.9864535 -1.9842236 -1.9842236 -1.9820488 -1.9820488 -1.9818338 -1.9818338 -1.9783071 -1.9783071 -1.9781192 -1.9781192 -1.9771489 -1.9771489 -1.9762476 -1.9762476 -1.9745426 -1.9745426 -1.9731379 -1.9731379 -0.2736636 -0.2736636 -0.1710263 -0.1710263 0.3202200 0.3202200 0.3620678 0.3620678 0.4766134 0.4766134 0.4862117 0.4862117 0.5348372 0.5348372 0.5574657 0.5574657 0.6095385 0.6095385 0.6986827 0.6986827 0.7769068 0.7769068 0.7948216 0.7948216 0.9619800 0.9619800 1.1800177 1.1800177 1.3441744 1.3441744 1.4080816 1.4080816 1.4397071 1.4397071 1.5508251 1.5508251 1.6823111 1.6823111 1.7409380 1.7409380 1.8279219 1.8279219 1.8979821 1.8979821 1.9623630 1.9623630 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 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)) : 0.140 3047.748 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 0.21641 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251263 -5.7251263 -3.2463287 -3.2463287 -3.2395349 -3.2395349 -3.2140797 -3.2140797 -1.9864491 -1.9864491 -1.9842255 -1.9842255 -1.9820446 -1.9820446 -1.9818336 -1.9818336 -1.9783093 -1.9783093 -1.9781208 -1.9781208 -1.9771484 -1.9771484 -1.9762457 -1.9762457 -1.9745425 -1.9745425 -1.9731375 -1.9731375 -0.2734279 -0.2734279 -0.1707457 -0.1707457 0.3203784 0.3203784 0.3618827 0.3618827 0.4765361 0.4765361 0.4860638 0.4860638 0.5348808 0.5348808 0.5572003 0.5572003 0.6095033 0.6095033 0.6984148 0.6984148 0.7766703 0.7766703 0.7947907 0.7947907 0.9620197 0.9620197 1.1797979 1.1797979 1.3436127 1.3436127 1.4075037 1.4075037 1.4396793 1.4396793 1.5501382 1.5501382 1.6816550 1.6816550 1.7422446 1.7422446 1.8280524 1.8280524 1.8990138 1.8990138 1.9623153 1.9623153 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21696 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251257 -5.7251257 -3.2463359 -3.2463359 -3.2395341 -3.2395341 -3.2140791 -3.2140791 -1.9864446 -1.9864446 -1.9842273 -1.9842273 -1.9820404 -1.9820404 -1.9818334 -1.9818334 -1.9783115 -1.9783115 -1.9781224 -1.9781224 -1.9771479 -1.9771479 -1.9762438 -1.9762438 -1.9745425 -1.9745425 -1.9731371 -1.9731371 -0.2731916 -0.2731916 -0.1704645 -0.1704645 0.3205366 0.3205366 0.3616961 0.3616961 0.4764590 0.4764590 0.4859139 0.4859139 0.5349250 0.5349250 0.5569345 0.5569345 0.6094679 0.6094679 0.6981462 0.6981462 0.7764372 0.7764372 0.7947634 0.7947634 0.9620592 0.9620592 1.1795765 1.1795765 1.3430461 1.3430461 1.4069278 1.4069278 1.4396557 1.4396557 1.5494509 1.5494509 1.6809992 1.6809992 1.7435521 1.7435521 1.8281861 1.8281861 1.9000296 1.9000296 1.9622784 1.9622784 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.21751 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251251 -5.7251251 -3.2463431 -3.2463431 -3.2395333 -3.2395333 -3.2140784 -3.2140784 -1.9864401 -1.9864401 -1.9842292 -1.9842292 -1.9820364 -1.9820364 -1.9818330 -1.9818330 -1.9783137 -1.9783137 -1.9781241 -1.9781241 -1.9771474 -1.9771474 -1.9762419 -1.9762419 -1.9745424 -1.9745424 -1.9731368 -1.9731368 -0.2729549 -0.2729549 -0.1701826 -0.1701826 0.3206947 0.3206947 0.3615079 0.3615079 0.4763819 0.4763819 0.4857617 0.4857617 0.5349699 0.5349699 0.5566684 0.5566684 0.6094322 0.6094322 0.6978769 0.6978769 0.7762076 0.7762076 0.7947397 0.7947397 0.9620986 0.9620986 1.1793537 1.1793537 1.3424745 1.3424745 1.4063539 1.4063539 1.4396362 1.4396362 1.5487633 1.5487633 1.6803436 1.6803436 1.7448602 1.7448602 1.8283230 1.8283230 1.9010287 1.9010287 1.9622532 1.9622532 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 74 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)) : 0.140 3047.748 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 0.21806 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251246 -5.7251246 -3.2463503 -3.2463503 -3.2395326 -3.2395326 -3.2140778 -3.2140778 -1.9864356 -1.9864356 -1.9842311 -1.9842311 -1.9820326 -1.9820326 -1.9818324 -1.9818324 -1.9783159 -1.9783159 -1.9781257 -1.9781257 -1.9771469 -1.9771469 -1.9762400 -1.9762400 -1.9745423 -1.9745423 -1.9731364 -1.9731364 -0.2727177 -0.2727177 -0.1699002 -0.1699002 0.3208525 0.3208525 0.3613180 0.3613180 0.4763049 0.4763049 0.4856075 0.4856075 0.5350153 0.5350153 0.5564020 0.5564020 0.6093964 0.6093964 0.6976070 0.6976070 0.7759813 0.7759813 0.7947195 0.7947195 0.9621377 0.9621377 1.1791295 1.1791295 1.3418981 1.3418981 1.4057821 1.4057821 1.4396206 1.4396206 1.5480754 1.5480754 1.6796882 1.6796882 1.7461688 1.7461688 1.8284630 1.8284630 1.9020102 1.9020102 1.9622403 1.9622403 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 74 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)) : 0.140 3047.748 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 0.21861 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251240 -5.7251240 -3.2463575 -3.2463575 -3.2395318 -3.2395318 -3.2140771 -3.2140771 -1.9864312 -1.9864312 -1.9842329 -1.9842329 -1.9820289 -1.9820289 -1.9818317 -1.9818317 -1.9783181 -1.9783181 -1.9781273 -1.9781273 -1.9771464 -1.9771464 -1.9762381 -1.9762381 -1.9745422 -1.9745422 -1.9731361 -1.9731361 -0.2724800 -0.2724800 -0.1696171 -0.1696171 0.3210102 0.3210102 0.3611266 0.3611266 0.4762281 0.4762281 0.4854511 0.4854511 0.5350614 0.5350614 0.5561354 0.5561354 0.6093603 0.6093603 0.6973366 0.6973366 0.7757584 0.7757584 0.7947029 0.7947029 0.9621766 0.9621766 1.1789038 1.1789038 1.3413171 1.3413171 1.4052124 1.4052124 1.4396089 1.4396089 1.5473874 1.5473874 1.6790332 1.6790332 1.7474780 1.7474780 1.8286062 1.8286062 1.9029731 1.9029731 1.9622406 1.9622406 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 74 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 0.21916 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251235 -5.7251235 -3.2463646 -3.2463646 -3.2395310 -3.2395310 -3.2140765 -3.2140765 -1.9864267 -1.9864267 -1.9842348 -1.9842348 -1.9820253 -1.9820253 -1.9818309 -1.9818309 -1.9783203 -1.9783203 -1.9781289 -1.9781289 -1.9771459 -1.9771459 -1.9762362 -1.9762362 -1.9745421 -1.9745421 -1.9731357 -1.9731357 -0.2722418 -0.2722418 -0.1693334 -0.1693334 0.3211676 0.3211676 0.3609336 0.3609336 0.4761513 0.4761513 0.4852926 0.4852926 0.5351082 0.5351082 0.5558685 0.5558685 0.6093241 0.6093241 0.6970656 0.6970656 0.7755388 0.7755388 0.7946897 0.7946897 0.9622153 0.9622153 1.1786766 1.1786766 1.3407314 1.3407314 1.4046447 1.4046447 1.4396010 1.4396010 1.5466993 1.5466993 1.6783784 1.6783784 1.7487876 1.7487876 1.8287526 1.8287526 1.9039165 1.9039165 1.9622548 1.9622548 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 74 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)) : 0.130 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 0.21971 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251229 -5.7251229 -3.2463718 -3.2463718 -3.2395302 -3.2395302 -3.2140758 -3.2140758 -1.9864222 -1.9864222 -1.9842366 -1.9842366 -1.9820219 -1.9820219 -1.9818299 -1.9818299 -1.9783225 -1.9783225 -1.9781305 -1.9781305 -1.9771455 -1.9771455 -1.9762343 -1.9762343 -1.9745420 -1.9745420 -1.9731353 -1.9731353 -0.2720031 -0.2720031 -0.1690491 -0.1690491 0.3213248 0.3213248 0.3607391 0.3607391 0.4760746 0.4760746 0.4851320 0.4851320 0.5351555 0.5351555 0.5556015 0.5556015 0.6092877 0.6092877 0.6967941 0.6967941 0.7753226 0.7753226 0.7946801 0.7946801 0.9622538 0.9622538 1.1784481 1.1784481 1.3401412 1.3401412 1.4040791 1.4040791 1.4395967 1.4395967 1.5460112 1.5460112 1.6777240 1.6777240 1.7500975 1.7500975 1.8289022 1.8289022 1.9048394 1.9048394 1.9622839 1.9622839 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 74 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)) : 0.130 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 0.22026 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251223 -5.7251223 -3.2463790 -3.2463790 -3.2395294 -3.2395294 -3.2140752 -3.2140752 -1.9864177 -1.9864177 -1.9842385 -1.9842385 -1.9820187 -1.9820187 -1.9818287 -1.9818287 -1.9783247 -1.9783247 -1.9781322 -1.9781322 -1.9771450 -1.9771450 -1.9762324 -1.9762324 -1.9745419 -1.9745419 -1.9731350 -1.9731350 -0.2717640 -0.2717640 -0.1687641 -0.1687641 0.3214818 0.3214818 0.3605429 0.3605429 0.4759980 0.4759980 0.4849692 0.4849692 0.5352035 0.5352035 0.5553343 0.5553343 0.6092511 0.6092511 0.6965222 0.6965222 0.7751096 0.7751096 0.7946739 0.7946739 0.9622921 0.9622921 1.1782180 1.1782180 1.3395465 1.3395465 1.4035156 1.4035156 1.4395959 1.4395959 1.5453231 1.5453231 1.6770700 1.6770700 1.7514077 1.7514077 1.8290550 1.8290550 1.9057408 1.9057408 1.9623286 1.9623286 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22081 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251218 -5.7251218 -3.2463863 -3.2463863 -3.2395287 -3.2395287 -3.2140745 -3.2140745 -1.9864132 -1.9864132 -1.9842403 -1.9842403 -1.9820156 -1.9820156 -1.9818274 -1.9818274 -1.9783269 -1.9783269 -1.9781338 -1.9781338 -1.9771445 -1.9771445 -1.9762305 -1.9762305 -1.9745418 -1.9745418 -1.9731346 -1.9731346 -0.2715244 -0.2715244 -0.1684785 -0.1684785 0.3216385 0.3216385 0.3603450 0.3603450 0.4759214 0.4759214 0.4848043 0.4848043 0.5352521 0.5352521 0.5550670 0.5550670 0.6092143 0.6092143 0.6962498 0.6962498 0.7748998 0.7748998 0.7946712 0.7946712 0.9623302 0.9623302 1.1779866 1.1779866 1.3389476 1.3389476 1.4029541 1.4029541 1.4395986 1.4395986 1.5446352 1.5446352 1.6764163 1.6764163 1.7527179 1.7527179 1.8292111 1.8292111 1.9066197 1.9066197 1.9623898 1.9623898 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 74 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 0.22137 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251212 -5.7251212 -3.2463935 -3.2463935 -3.2395279 -3.2395279 -3.2140739 -3.2140739 -1.9864087 -1.9864087 -1.9842422 -1.9842422 -1.9820127 -1.9820127 -1.9818258 -1.9818258 -1.9783291 -1.9783291 -1.9781354 -1.9781354 -1.9771440 -1.9771440 -1.9762286 -1.9762286 -1.9745417 -1.9745417 -1.9731342 -1.9731342 -0.2712843 -0.2712843 -0.1681923 -0.1681923 0.3217950 0.3217950 0.3601456 0.3601456 0.4758449 0.4758449 0.4846373 0.4846373 0.5353013 0.5353013 0.5547995 0.5547995 0.6091773 0.6091773 0.6959771 0.6959771 0.7746933 0.7746933 0.7946719 0.7946719 0.9623680 0.9623680 1.1777537 1.1777537 1.3383444 1.3383444 1.4023946 1.4023946 1.4396045 1.4396045 1.5439476 1.5439476 1.6757630 1.6757630 1.7540282 1.7540282 1.8293704 1.8293704 1.9074751 1.9074751 1.9624685 1.9624685 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 74 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)) : 0.130 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 0.22192 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251206 -5.7251206 -3.2464007 -3.2464007 -3.2395271 -3.2395271 -3.2140732 -3.2140732 -1.9864042 -1.9864042 -1.9842440 -1.9842440 -1.9820100 -1.9820100 -1.9818241 -1.9818241 -1.9783313 -1.9783313 -1.9781370 -1.9781370 -1.9771435 -1.9771435 -1.9762266 -1.9762266 -1.9745416 -1.9745416 -1.9731338 -1.9731338 -0.2710437 -0.2710437 -0.1679055 -0.1679055 0.3219513 0.3219513 0.3599446 0.3599446 0.4757684 0.4757684 0.4844682 0.4844682 0.5353512 0.5353512 0.5545320 0.5545320 0.6091403 0.6091403 0.6957039 0.6957039 0.7744900 0.7744900 0.7946760 0.7946760 0.9624056 0.9624056 1.1775193 1.1775193 1.3377370 1.3377370 1.4018373 1.4018373 1.4396136 1.4396136 1.5432602 1.5432602 1.6751102 1.6751102 1.7553384 1.7553384 1.8295330 1.8295330 1.9083060 1.9083060 1.9625654 1.9625654 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22247 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251201 -5.7251201 -3.2464079 -3.2464079 -3.2395263 -3.2395263 -3.2140726 -3.2140726 -1.9863997 -1.9863997 -1.9842459 -1.9842459 -1.9820075 -1.9820075 -1.9818222 -1.9818222 -1.9783335 -1.9783335 -1.9781387 -1.9781387 -1.9771430 -1.9771430 -1.9762247 -1.9762247 -1.9745415 -1.9745415 -1.9731335 -1.9731335 -0.2708026 -0.2708026 -0.1676180 -0.1676180 0.3221073 0.3221073 0.3597419 0.3597419 0.4756919 0.4756919 0.4842969 0.4842969 0.5354016 0.5354016 0.5542645 0.5542645 0.6091030 0.6091030 0.6954305 0.6954305 0.7742898 0.7742898 0.7946835 0.7946835 0.9624430 0.9624430 1.1772836 1.1772836 1.3371255 1.3371255 1.4012819 1.4012819 1.4396258 1.4396258 1.5425732 1.5425732 1.6744578 1.6744578 1.7566484 1.7566484 1.8296989 1.8296989 1.9091113 1.9091113 1.9626815 1.9626815 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 74 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22302 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251195 -5.7251195 -3.2464159 -3.2464159 -3.2395257 -3.2395257 -3.2140720 -3.2140720 -1.9864070 -1.9864070 -1.9842848 -1.9842848 -1.9820169 -1.9820169 -1.9818330 -1.9818330 -1.9783548 -1.9783548 -1.9781449 -1.9781449 -1.9771438 -1.9771438 -1.9762237 -1.9762237 -1.9745416 -1.9745416 -1.9731402 -1.9731402 -0.2705612 -0.2705612 -0.1673300 -0.1673300 0.3222617 0.3222617 0.3595364 0.3595364 0.4756131 0.4756131 0.4841207 0.4841207 0.5354526 0.5354526 0.5539969 0.5539969 0.6090639 0.6090639 0.6951512 0.6951512 0.7740923 0.7740923 0.7946919 0.7946919 0.9624801 0.9624801 1.1770463 1.1770463 1.3365082 1.3365082 1.4007279 1.4007279 1.4396389 1.4396389 1.5418838 1.5418838 1.6737976 1.6737976 1.7579581 1.7579581 1.8298677 1.8298677 1.9098891 1.9098891 1.9628156 1.9628156 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 74 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 0.22357 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251190 -5.7251190 -3.2464232 -3.2464232 -3.2395249 -3.2395249 -3.2140714 -3.2140714 -1.9864025 -1.9864025 -1.9842867 -1.9842867 -1.9820143 -1.9820143 -1.9818312 -1.9818312 -1.9783570 -1.9783570 -1.9781465 -1.9781465 -1.9771433 -1.9771433 -1.9762218 -1.9762218 -1.9745415 -1.9745415 -1.9731399 -1.9731399 -0.2703192 -0.2703192 -0.1670413 -0.1670413 0.3224172 0.3224172 0.3593305 0.3593305 0.4755366 0.4755366 0.4839452 0.4839452 0.5355043 0.5355043 0.5537293 0.5537293 0.6090264 0.6090264 0.6948772 0.6948772 0.7738984 0.7738984 0.7947061 0.7947061 0.9625170 0.9625170 1.1768077 1.1768077 1.3358889 1.3358889 1.4001766 1.4001766 1.4396569 1.4396569 1.5411978 1.5411978 1.6731462 1.6731462 1.7592675 1.7592675 1.8300404 1.8300404 1.9106402 1.9106402 1.9629725 1.9629725 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 74 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)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22412 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251184 -5.7251184 -3.2464304 -3.2464304 -3.2395241 -3.2395241 -3.2140707 -3.2140707 -1.9863980 -1.9863980 -1.9842887 -1.9842887 -1.9820118 -1.9820118 -1.9818293 -1.9818293 -1.9783593 -1.9783593 -1.9781482 -1.9781482 -1.9771428 -1.9771428 -1.9762198 -1.9762198 -1.9745414 -1.9745414 -1.9731395 -1.9731395 -0.2700767 -0.2700767 -0.1667520 -0.1667520 0.3225723 0.3225723 0.3591230 0.3591230 0.4754601 0.4754601 0.4837676 0.4837676 0.5355566 0.5355566 0.5534618 0.5534618 0.6089887 0.6089887 0.6946030 0.6946030 0.7737076 0.7737076 0.7947236 0.7947236 0.9625536 0.9625536 1.1765678 1.1765678 1.3352658 1.3352658 1.3996275 1.3996275 1.4396776 1.4396776 1.5405125 1.5405125 1.6724952 1.6724952 1.7605763 1.7605763 1.8302164 1.8302164 1.9113627 1.9113627 1.9631511 1.9631511 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 74 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22467 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251178 -5.7251178 -3.2464376 -3.2464376 -3.2395233 -3.2395233 -3.2140701 -3.2140701 -1.9863935 -1.9863935 -1.9842906 -1.9842906 -1.9820095 -1.9820095 -1.9818272 -1.9818272 -1.9783615 -1.9783615 -1.9781498 -1.9781498 -1.9771423 -1.9771423 -1.9762179 -1.9762179 -1.9745414 -1.9745414 -1.9731392 -1.9731392 -0.2698338 -0.2698338 -0.1664621 -0.1664621 0.3227271 0.3227271 0.3589138 0.3589138 0.4753835 0.4753835 0.4835879 0.4835879 0.5356095 0.5356095 0.5531944 0.5531944 0.6089510 0.6089510 0.6943287 0.6943287 0.7735198 0.7735198 0.7947445 0.7947445 0.9625900 0.9625900 1.1763264 1.1763264 1.3346389 1.3346389 1.3990803 1.3990803 1.4397008 1.4397008 1.5398278 1.5398278 1.6718448 1.6718448 1.7618846 1.7618846 1.8303959 1.8303959 1.9120558 1.9120558 1.9633521 1.9633521 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 74 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 0.22522 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251173 -5.7251173 -3.2464449 -3.2464449 -3.2395225 -3.2395225 -3.2140694 -3.2140694 -1.9863890 -1.9863890 -1.9842926 -1.9842926 -1.9820074 -1.9820074 -1.9818248 -1.9818248 -1.9783638 -1.9783638 -1.9781514 -1.9781514 -1.9771418 -1.9771418 -1.9762160 -1.9762160 -1.9745413 -1.9745413 -1.9731388 -1.9731388 -0.2695903 -0.2695903 -0.1661716 -0.1661716 0.3228817 0.3228817 0.3587030 0.3587030 0.4753070 0.4753070 0.4834061 0.4834061 0.5356630 0.5356630 0.5529271 0.5529271 0.6089131 0.6089131 0.6940542 0.6940542 0.7733351 0.7733351 0.7947686 0.7947686 0.9626261 0.9626261 1.1760837 1.1760837 1.3340085 1.3340085 1.3985353 1.3985353 1.4397266 1.4397266 1.5391440 1.5391440 1.6711950 1.6711950 1.7631922 1.7631922 1.8305788 1.8305788 1.9127185 1.9127185 1.9635762 1.9635762 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 74 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)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22577 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251167 -5.7251167 -3.2464521 -3.2464521 -3.2395217 -3.2395217 -3.2140688 -3.2140688 -1.9863845 -1.9863845 -1.9842946 -1.9842946 -1.9820055 -1.9820055 -1.9818223 -1.9818223 -1.9783661 -1.9783661 -1.9781531 -1.9781531 -1.9771413 -1.9771413 -1.9762140 -1.9762140 -1.9745412 -1.9745412 -1.9731385 -1.9731385 -0.2693465 -0.2693465 -0.1658804 -0.1658804 0.3230359 0.3230359 0.3584906 0.3584906 0.4752304 0.4752304 0.4832222 0.4832222 0.5357172 0.5357172 0.5526600 0.5526600 0.6088751 0.6088751 0.6937796 0.6937796 0.7731534 0.7731534 0.7947960 0.7947960 0.9626619 0.9626619 1.1758396 1.1758396 1.3333744 1.3333744 1.3979922 1.3979922 1.4397547 1.4397547 1.5384610 1.5384610 1.6705457 1.6705457 1.7644990 1.7644990 1.8307653 1.8307653 1.9133501 1.9133501 1.9638240 1.9638240 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 74 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)) : 0.140 3101.530 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 0.22632 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251161 -5.7251161 -3.2464594 -3.2464594 -3.2395210 -3.2395210 -3.2140681 -3.2140681 -1.9863800 -1.9863800 -1.9842965 -1.9842965 -1.9820038 -1.9820038 -1.9818196 -1.9818196 -1.9783683 -1.9783683 -1.9781547 -1.9781547 -1.9771408 -1.9771408 -1.9762121 -1.9762121 -1.9745411 -1.9745411 -1.9731381 -1.9731381 -0.2691021 -0.2691021 -0.1655887 -0.1655887 0.3231898 0.3231898 0.3582765 0.3582765 0.4751537 0.4751537 0.4830362 0.4830362 0.5357719 0.5357719 0.5523930 0.5523930 0.6088370 0.6088370 0.6935050 0.6935050 0.7729746 0.7729746 0.7948267 0.7948267 0.9626975 0.9626975 1.1755941 1.1755941 1.3327370 1.3327370 1.3974512 1.3974512 1.4397850 1.4397850 1.5377789 1.5377789 1.6698970 1.6698970 1.7658049 1.7658049 1.8309553 1.8309553 1.9139498 1.9139498 1.9640961 1.9640961 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 74 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22687 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251156 -5.7251156 -3.2464666 -3.2464666 -3.2395202 -3.2395202 -3.2140675 -3.2140675 -1.9863755 -1.9863755 -1.9842985 -1.9842985 -1.9820022 -1.9820022 -1.9818167 -1.9818167 -1.9783706 -1.9783706 -1.9781563 -1.9781563 -1.9771403 -1.9771403 -1.9762101 -1.9762101 -1.9745410 -1.9745410 -1.9731377 -1.9731377 -0.2688573 -0.2688573 -0.1652963 -0.1652963 0.3233433 0.3233433 0.3580608 0.3580608 0.4750769 0.4750769 0.4828482 0.4828482 0.5358272 0.5358272 0.5521262 0.5521262 0.6087989 0.6087989 0.6932303 0.6932303 0.7727988 0.7727988 0.7948605 0.7948605 0.9627328 0.9627328 1.1753472 1.1753472 1.3320961 1.3320961 1.3969123 1.3969123 1.4398174 1.4398174 1.5370979 1.5370979 1.6692489 1.6692489 1.7671097 1.7671097 1.8311490 1.8311490 1.9145170 1.9145170 1.9643929 1.9643929 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 74 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)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22742 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251150 -5.7251150 -3.2464729 -3.2464729 -3.2395194 -3.2395194 -3.2140667 -3.2140667 -1.9863555 -1.9863555 -1.9842922 -1.9842922 -1.9819876 -1.9819876 -1.9817931 -1.9817931 -1.9783684 -1.9783684 -1.9781445 -1.9781445 -1.9771396 -1.9771396 -1.9762061 -1.9762061 -1.9745407 -1.9745407 -1.9731356 -1.9731356 -0.2686119 -0.2686119 -0.1650032 -0.1650032 0.3234971 0.3234971 0.3578438 0.3578438 0.4750006 0.4750006 0.4826622 0.4826622 0.5358834 0.5358834 0.5518608 0.5518608 0.6087641 0.6087641 0.6929608 0.6929608 0.7726271 0.7726271 0.7948979 0.7948979 0.9627683 0.9627683 1.1750991 1.1750991 1.3314532 1.3314532 1.3963760 1.3963760 1.4398547 1.4398547 1.5364198 1.5364198 1.6686026 1.6686026 1.7684181 1.7684181 1.8313464 1.8313464 1.9150536 1.9150536 1.9647177 1.9647177 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 74 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22797 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251144 -5.7251144 -3.2464801 -3.2464801 -3.2395186 -3.2395186 -3.2140661 -3.2140661 -1.9863511 -1.9863511 -1.9842942 -1.9842942 -1.9819870 -1.9819870 -1.9817893 -1.9817893 -1.9783707 -1.9783707 -1.9781462 -1.9781462 -1.9771391 -1.9771391 -1.9762042 -1.9762042 -1.9745406 -1.9745406 -1.9731352 -1.9731352 -0.2683661 -0.2683661 -0.1647096 -0.1647096 0.3236500 0.3236500 0.3576248 0.3576248 0.4749236 0.4749236 0.4824699 0.4824699 0.5359399 0.5359399 0.5515945 0.5515945 0.6087258 0.6087258 0.6926862 0.6926862 0.7724570 0.7724570 0.7949381 0.7949381 0.9628031 0.9628031 1.1748495 1.1748495 1.3308058 1.3308058 1.3958411 1.3958411 1.4398910 1.4398910 1.5357411 1.5357411 1.6679558 1.6679558 1.7697204 1.7697204 1.8315474 1.8315474 1.9155542 1.9155542 1.9650651 1.9650651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22852 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251138 -5.7251138 -3.2464871 -3.2464871 -3.2395175 -3.2395175 -3.2140653 -3.2140653 -1.9863463 -1.9863463 -1.9842605 -1.9842605 -1.9819770 -1.9819770 -1.9817766 -1.9817766 -1.9783678 -1.9783678 -1.9781351 -1.9781351 -1.9771132 -1.9771132 -1.9762021 -1.9762021 -1.9745258 -1.9745258 -1.9731316 -1.9731316 -0.2681199 -0.2681199 -0.1644154 -0.1644154 0.3238031 0.3238031 0.3574051 0.3574051 0.4748485 0.4748485 0.4822758 0.4822758 0.5359984 0.5359984 0.5513284 0.5513284 0.6086877 0.6086877 0.6924137 0.6924137 0.7722903 0.7722903 0.7949883 0.7949883 0.9628376 0.9628376 1.1745987 1.1745987 1.3301555 1.3301555 1.3953092 1.3953092 1.4399294 1.4399294 1.5350641 1.5350641 1.6673105 1.6673105 1.7710230 1.7710230 1.8317523 1.8317523 1.9160224 1.9160224 1.9654416 1.9654416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.22907 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251132 -5.7251132 -3.2464944 -3.2464944 -3.2395167 -3.2395167 -3.2140647 -3.2140647 -1.9863418 -1.9863418 -1.9842625 -1.9842625 -1.9819763 -1.9819763 -1.9817729 -1.9817729 -1.9783701 -1.9783701 -1.9781368 -1.9781368 -1.9771128 -1.9771128 -1.9762002 -1.9762002 -1.9745257 -1.9745257 -1.9731312 -1.9731312 -0.2678732 -0.2678732 -0.1641206 -0.1641206 0.3239552 0.3239552 0.3571828 0.3571828 0.4747713 0.4747713 0.4820794 0.4820794 0.5360561 0.5360561 0.5510627 0.5510627 0.6086492 0.6086492 0.6921393 0.6921393 0.7721259 0.7721259 0.7950348 0.7950348 0.9628717 0.9628717 1.1743465 1.1743465 1.3295020 1.3295020 1.3947784 1.3947784 1.4399690 1.4399690 1.5343881 1.5343881 1.6666651 1.6666651 1.7723224 1.7723224 1.8319610 1.8319610 1.9164551 1.9164551 1.9658400 1.9658400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.22963 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251127 -5.7251127 -3.2465017 -3.2465017 -3.2395159 -3.2395159 -3.2140640 -3.2140640 -1.9863373 -1.9863373 -1.9842645 -1.9842645 -1.9819758 -1.9819758 -1.9817690 -1.9817690 -1.9783723 -1.9783723 -1.9781385 -1.9781385 -1.9771123 -1.9771123 -1.9761982 -1.9761982 -1.9745256 -1.9745256 -1.9731309 -1.9731309 -0.2676261 -0.2676261 -0.1638251 -0.1638251 0.3241069 0.3241069 0.3569588 0.3569588 0.4746940 0.4746940 0.4818809 0.4818809 0.5361143 0.5361143 0.5507973 0.5507973 0.6086108 0.6086108 0.6918651 0.6918651 0.7719643 0.7719643 0.7950845 0.7950845 0.9629055 0.9629055 1.1740929 1.1740929 1.3288455 1.3288455 1.3942495 1.3942495 1.4400100 1.4400100 1.5337135 1.5337135 1.6660204 1.6660204 1.7736200 1.7736200 1.8321736 1.8321736 1.9168536 1.9168536 1.9662637 1.9662637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23018 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251121 -5.7251121 -3.2465090 -3.2465090 -3.2395151 -3.2395151 -3.2140634 -3.2140634 -1.9863329 -1.9863329 -1.9842666 -1.9842666 -1.9819754 -1.9819754 -1.9817650 -1.9817650 -1.9783746 -1.9783746 -1.9781402 -1.9781402 -1.9771119 -1.9771119 -1.9761962 -1.9761962 -1.9745256 -1.9745256 -1.9731306 -1.9731306 -0.2673785 -0.2673785 -0.1635291 -0.1635291 0.3242583 0.3242583 0.3567332 0.3567332 0.4746165 0.4746165 0.4816804 0.4816804 0.5361732 0.5361732 0.5505323 0.5505323 0.6085722 0.6085722 0.6915910 0.6915910 0.7718055 0.7718055 0.7951373 0.7951373 0.9629390 0.9629390 1.1738381 1.1738381 1.3281860 1.3281860 1.3937227 1.3937227 1.4400524 1.4400524 1.5330406 1.5330406 1.6653764 1.6653764 1.7749157 1.7749157 1.8323903 1.8323903 1.9172180 1.9172180 1.9667125 1.9667125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23073 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251115 -5.7251115 -3.2465162 -3.2465162 -3.2395143 -3.2395143 -3.2140627 -3.2140627 -1.9863284 -1.9863284 -1.9842686 -1.9842686 -1.9819752 -1.9819752 -1.9817609 -1.9817609 -1.9783769 -1.9783769 -1.9781419 -1.9781419 -1.9771114 -1.9771114 -1.9761943 -1.9761943 -1.9745255 -1.9745255 -1.9731302 -1.9731302 -0.2671305 -0.2671305 -0.1632325 -0.1632325 0.3244092 0.3244092 0.3565059 0.3565059 0.4745389 0.4745389 0.4814779 0.4814779 0.5362326 0.5362326 0.5502677 0.5502677 0.6085336 0.6085336 0.6913172 0.6913172 0.7716495 0.7716495 0.7951931 0.7951931 0.9629722 0.9629722 1.1735819 1.1735819 1.3275237 1.3275237 1.3931979 1.3931979 1.4400960 1.4400960 1.5323693 1.5323693 1.6647332 1.6647332 1.7762095 1.7762095 1.8326110 1.8326110 1.9175485 1.9175485 1.9671861 1.9671861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23128 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251110 -5.7251110 -3.2465235 -3.2465235 -3.2395136 -3.2395136 -3.2140621 -3.2140621 -1.9863239 -1.9863239 -1.9842706 -1.9842706 -1.9819751 -1.9819751 -1.9817567 -1.9817567 -1.9783792 -1.9783792 -1.9781436 -1.9781436 -1.9771110 -1.9771110 -1.9761923 -1.9761923 -1.9745254 -1.9745254 -1.9731299 -1.9731299 -0.2668820 -0.2668820 -0.1629352 -0.1629352 0.3245597 0.3245597 0.3562769 0.3562769 0.4744611 0.4744611 0.4812733 0.4812733 0.5362926 0.5362926 0.5500036 0.5500036 0.6084950 0.6084950 0.6910437 0.6910437 0.7714961 0.7714961 0.7952520 0.7952520 0.9630051 0.9630051 1.1733244 1.1733244 1.3268587 1.3268587 1.3926751 1.3926751 1.4401407 1.4401407 1.5316998 1.5316998 1.6640908 1.6640908 1.7775010 1.7775010 1.8328360 1.8328360 1.9178452 1.9178452 1.9676841 1.9676841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23183 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251104 -5.7251104 -3.2465308 -3.2465308 -3.2395128 -3.2395128 -3.2140614 -3.2140614 -1.9863195 -1.9863195 -1.9842727 -1.9842727 -1.9819751 -1.9819751 -1.9817523 -1.9817523 -1.9783815 -1.9783815 -1.9781453 -1.9781453 -1.9771106 -1.9771106 -1.9761903 -1.9761903 -1.9745254 -1.9745254 -1.9731295 -1.9731295 -0.2666330 -0.2666330 -0.1626374 -0.1626374 0.3247098 0.3247098 0.3560463 0.3560463 0.4743831 0.4743831 0.4810667 0.4810667 0.5363532 0.5363532 0.5497399 0.5497399 0.6084564 0.6084564 0.6907704 0.6907704 0.7713454 0.7713454 0.7953139 0.7953139 0.9630376 0.9630376 1.1730656 1.1730656 1.3261909 1.3261909 1.3921543 1.3921543 1.4401863 1.4401863 1.5310321 1.5310321 1.6634491 1.6634491 1.7787902 1.7787902 1.8330652 1.8330652 1.9181086 1.9181086 1.9682057 1.9682057 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 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 0.23238 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251098 -5.7251098 -3.2465381 -3.2465381 -3.2395120 -3.2395120 -3.2140608 -3.2140608 -1.9863150 -1.9863150 -1.9842747 -1.9842747 -1.9819752 -1.9819752 -1.9817478 -1.9817478 -1.9783837 -1.9783837 -1.9781470 -1.9781470 -1.9771101 -1.9771101 -1.9761884 -1.9761884 -1.9745253 -1.9745253 -1.9731292 -1.9731292 -0.2663836 -0.2663836 -0.1623389 -0.1623389 0.3248594 0.3248594 0.3558141 0.3558141 0.4743049 0.4743049 0.4808581 0.4808581 0.5364144 0.5364144 0.5494767 0.5494767 0.6084178 0.6084178 0.6904975 0.6904975 0.7711974 0.7711974 0.7953788 0.7953788 0.9630698 0.9630698 1.1728056 1.1728056 1.3255206 1.3255206 1.3916355 1.3916355 1.4402327 1.4402327 1.5303664 1.5303664 1.6628083 1.6628083 1.7800769 1.7800769 1.8332989 1.8332989 1.9183391 1.9183391 1.9687504 1.9687504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 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 0.23293 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251093 -5.7251093 -3.2465454 -3.2465454 -3.2395112 -3.2395112 -3.2140601 -3.2140601 -1.9863105 -1.9863105 -1.9842767 -1.9842767 -1.9819754 -1.9819754 -1.9817432 -1.9817432 -1.9783860 -1.9783860 -1.9781487 -1.9781487 -1.9771097 -1.9771097 -1.9761864 -1.9761864 -1.9745252 -1.9745252 -1.9731288 -1.9731288 -0.2661338 -0.2661338 -0.1620399 -0.1620399 0.3250086 0.3250086 0.3555801 0.3555801 0.4742265 0.4742265 0.4806475 0.4806475 0.5364761 0.5364761 0.5492140 0.5492140 0.6083791 0.6083791 0.6902249 0.6902249 0.7710520 0.7710520 0.7954468 0.7954468 0.9631016 0.9631016 1.1725442 1.1725442 1.3248477 1.3248477 1.3911187 1.3911187 1.4402798 1.4402798 1.5297028 1.5297028 1.6621683 1.6621683 1.7813609 1.7813609 1.8335371 1.8335371 1.9185373 1.9185373 1.9693173 1.9693173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23348 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251087 -5.7251087 -3.2465527 -3.2465527 -3.2395104 -3.2395104 -3.2140594 -3.2140594 -1.9863060 -1.9863060 -1.9842788 -1.9842788 -1.9819757 -1.9819757 -1.9817385 -1.9817385 -1.9783883 -1.9783883 -1.9781503 -1.9781503 -1.9771092 -1.9771092 -1.9761844 -1.9761844 -1.9745251 -1.9745251 -1.9731285 -1.9731285 -0.2658835 -0.2658835 -0.1617402 -0.1617402 0.3251574 0.3251574 0.3553445 0.3553445 0.4741479 0.4741479 0.4804349 0.4804349 0.5365383 0.5365383 0.5489519 0.5489519 0.6083405 0.6083405 0.6899527 0.6899527 0.7709092 0.7709092 0.7955177 0.7955177 0.9631331 0.9631331 1.1722816 1.1722816 1.3241723 1.3241723 1.3906038 1.3906038 1.4403274 1.4403274 1.5290413 1.5290413 1.6615291 1.6615291 1.7826419 1.7826419 1.8337800 1.8337800 1.9187039 1.9187039 1.9699055 1.9699055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23403 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251081 -5.7251081 -3.2465600 -3.2465600 -3.2395096 -3.2395096 -3.2140588 -3.2140588 -1.9863016 -1.9863016 -1.9842808 -1.9842808 -1.9819761 -1.9819761 -1.9817337 -1.9817337 -1.9783906 -1.9783906 -1.9781520 -1.9781520 -1.9771088 -1.9771088 -1.9761824 -1.9761824 -1.9745251 -1.9745251 -1.9731281 -1.9731281 -0.2656327 -0.2656327 -0.1614400 -0.1614400 0.3253056 0.3253056 0.3551072 0.3551072 0.4740691 0.4740691 0.4802203 0.4802203 0.5366011 0.5366011 0.5486904 0.5486904 0.6083018 0.6083018 0.6896809 0.6896809 0.7707690 0.7707690 0.7955915 0.7955915 0.9631643 0.9631643 1.1720178 1.1720178 1.3234945 1.3234945 1.3900910 1.3900910 1.4403755 1.4403755 1.5283821 1.5283821 1.6608908 1.6608908 1.7839199 1.7839199 1.8340276 1.8340276 1.9188395 1.9188395 1.9705140 1.9705140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 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 0.23458 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251075 -5.7251075 -3.2465673 -3.2465673 -3.2395088 -3.2395088 -3.2140581 -3.2140581 -1.9862971 -1.9862971 -1.9842828 -1.9842828 -1.9819766 -1.9819766 -1.9817288 -1.9817288 -1.9783929 -1.9783929 -1.9781537 -1.9781537 -1.9771084 -1.9771084 -1.9761804 -1.9761804 -1.9745250 -1.9745250 -1.9731277 -1.9731277 -0.2653815 -0.2653815 -0.1611391 -0.1611391 0.3254534 0.3254534 0.3548682 0.3548682 0.4739900 0.4739900 0.4800038 0.4800038 0.5366645 0.5366645 0.5484295 0.5484295 0.6082632 0.6082632 0.6894096 0.6894096 0.7706313 0.7706313 0.7956683 0.7956683 0.9631951 0.9631951 1.1717527 1.1717527 1.3228144 1.3228144 1.3895801 1.3895801 1.4404237 1.4404237 1.5277253 1.5277253 1.6602534 1.6602534 1.7851945 1.7851945 1.8342802 1.8342802 1.9189449 1.9189449 1.9711419 1.9711419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23513 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251070 -5.7251070 -3.2465746 -3.2465746 -3.2395080 -3.2395080 -3.2140575 -3.2140575 -1.9862926 -1.9862926 -1.9842849 -1.9842849 -1.9819772 -1.9819772 -1.9817239 -1.9817239 -1.9783951 -1.9783951 -1.9781554 -1.9781554 -1.9771079 -1.9771079 -1.9761784 -1.9761784 -1.9745249 -1.9745249 -1.9731274 -1.9731274 -0.2651299 -0.2651299 -0.1608377 -0.1608377 0.3256007 0.3256007 0.3546276 0.3546276 0.4739106 0.4739106 0.4797853 0.4797853 0.5367284 0.5367284 0.5481693 0.5481693 0.6082245 0.6082245 0.6891388 0.6891388 0.7704961 0.7704961 0.7957480 0.7957480 0.9632255 0.9632255 1.1714864 1.1714864 1.3221320 1.3221320 1.3890712 1.3890712 1.4404721 1.4404721 1.5270710 1.5270710 1.6596169 1.6596169 1.7864656 1.7864656 1.8345380 1.8345380 1.9190211 1.9190211 1.9717879 1.9717879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23568 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251064 -5.7251064 -3.2465819 -3.2465819 -3.2395072 -3.2395072 -3.2140568 -3.2140568 -1.9862881 -1.9862881 -1.9842869 -1.9842869 -1.9819778 -1.9819778 -1.9817188 -1.9817188 -1.9783974 -1.9783974 -1.9781571 -1.9781571 -1.9771075 -1.9771075 -1.9761765 -1.9761765 -1.9745248 -1.9745248 -1.9731270 -1.9731270 -0.2648778 -0.2648778 -0.1605356 -0.1605356 0.3257475 0.3257475 0.3543853 0.3543853 0.4738310 0.4738310 0.4795649 0.4795649 0.5367928 0.5367928 0.5479097 0.5479097 0.6081859 0.6081859 0.6888686 0.6888686 0.7703634 0.7703634 0.7958305 0.7958305 0.9632555 0.9632555 1.1712189 1.1712189 1.3214474 1.3214474 1.3885642 1.3885642 1.4405205 1.4405205 1.5264192 1.5264192 1.6589813 1.6589813 1.7877329 1.7877329 1.8348010 1.8348010 1.9190689 1.9190689 1.9724510 1.9724510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 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 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 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 0.23623 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251058 -5.7251058 -3.2465892 -3.2465892 -3.2395064 -3.2395064 -3.2140562 -3.2140562 -1.9862837 -1.9862837 -1.9842889 -1.9842889 -1.9819785 -1.9819785 -1.9817137 -1.9817137 -1.9783997 -1.9783997 -1.9781588 -1.9781588 -1.9771070 -1.9771070 -1.9761745 -1.9761745 -1.9745248 -1.9745248 -1.9731267 -1.9731267 -0.2646252 -0.2646252 -0.1602330 -0.1602330 0.3258938 0.3258938 0.3541413 0.3541413 0.4737511 0.4737511 0.4793425 0.4793425 0.5368578 0.5368578 0.5476508 0.5476508 0.6081473 0.6081473 0.6885988 0.6885988 0.7702332 0.7702332 0.7959160 0.7959160 0.9632852 0.9632852 1.1709501 1.1709501 1.3207606 1.3207606 1.3880592 1.3880592 1.4405687 1.4405687 1.5257702 1.5257702 1.6583467 1.6583467 1.7889961 1.7889961 1.8350695 1.8350695 1.9190891 1.9190891 1.9731301 1.9731301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23678 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251053 -5.7251053 -3.2465965 -3.2465965 -3.2395057 -3.2395057 -3.2140555 -3.2140555 -1.9862792 -1.9862792 -1.9842910 -1.9842910 -1.9819793 -1.9819793 -1.9817085 -1.9817085 -1.9784020 -1.9784020 -1.9781604 -1.9781604 -1.9771066 -1.9771066 -1.9761725 -1.9761725 -1.9745247 -1.9745247 -1.9731263 -1.9731263 -0.2643723 -0.2643723 -0.1599297 -0.1599297 0.3260395 0.3260395 0.3538956 0.3538956 0.4736709 0.4736709 0.4791182 0.4791182 0.5369233 0.5369233 0.5473927 0.5473927 0.6081088 0.6081088 0.6883297 0.6883297 0.7701054 0.7701054 0.7960043 0.7960043 0.9633145 0.9633145 1.1706802 1.1706802 1.3200717 1.3200717 1.3875561 1.3875561 1.4406165 1.4406165 1.5251240 1.5251240 1.6577130 1.6577130 1.7902549 1.7902549 1.8353437 1.8353437 1.9190827 1.9190827 1.9738238 1.9738238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23733 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251047 -5.7251047 -3.2466038 -3.2466038 -3.2395049 -3.2395049 -3.2140549 -3.2140549 -1.9862747 -1.9862747 -1.9842930 -1.9842930 -1.9819802 -1.9819802 -1.9817033 -1.9817033 -1.9784042 -1.9784042 -1.9781621 -1.9781621 -1.9771061 -1.9771061 -1.9761705 -1.9761705 -1.9745246 -1.9745246 -1.9731260 -1.9731260 -0.2641188 -0.2641188 -0.1596259 -0.1596259 0.3261847 0.3261847 0.3536483 0.3536483 0.4735904 0.4735904 0.4788920 0.4788920 0.5369893 0.5369893 0.5471353 0.5471353 0.6080703 0.6080703 0.6880612 0.6880612 0.7699800 0.7699800 0.7960954 0.7960954 0.9633433 0.9633433 1.1704091 1.1704091 1.3193808 1.3193808 1.3870550 1.3870550 1.4406639 1.4406639 1.5244808 1.5244808 1.6570803 1.6570803 1.7915092 1.7915092 1.8356238 1.8356238 1.9190507 1.9190507 1.9745310 1.9745310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23789 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251041 -5.7251041 -3.2466111 -3.2466111 -3.2395041 -3.2395041 -3.2140542 -3.2140542 -1.9862702 -1.9862702 -1.9842950 -1.9842950 -1.9819811 -1.9819811 -1.9816980 -1.9816980 -1.9784065 -1.9784065 -1.9781638 -1.9781638 -1.9771057 -1.9771057 -1.9761685 -1.9761685 -1.9745245 -1.9745245 -1.9731256 -1.9731256 -0.2638650 -0.2638650 -0.1593215 -0.1593215 0.3263294 0.3263294 0.3533993 0.3533993 0.4735096 0.4735096 0.4786639 0.4786639 0.5370559 0.5370559 0.5468788 0.5468788 0.6080318 0.6080318 0.6877933 0.6877933 0.7698570 0.7698570 0.7961893 0.7961893 0.9633718 0.9633718 1.1701368 1.1701368 1.3186879 1.3186879 1.3865558 1.3865558 1.4407107 1.4407107 1.5238407 1.5238407 1.6564486 1.6564486 1.7927586 1.7927586 1.8359101 1.8359101 1.9189940 1.9189940 1.9752505 1.9752505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23844 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251036 -5.7251036 -3.2466184 -3.2466184 -3.2395033 -3.2395033 -3.2140535 -3.2140535 -1.9862658 -1.9862658 -1.9842970 -1.9842970 -1.9819820 -1.9819820 -1.9816926 -1.9816926 -1.9784088 -1.9784088 -1.9781655 -1.9781655 -1.9771052 -1.9771052 -1.9761665 -1.9761665 -1.9745245 -1.9745245 -1.9731252 -1.9731252 -0.2636107 -0.2636107 -0.1590164 -0.1590164 0.3264735 0.3264735 0.3531486 0.3531486 0.4734284 0.4734284 0.4784339 0.4784339 0.5371229 0.5371229 0.5466230 0.5466230 0.6079934 0.6079934 0.6875261 0.6875261 0.7697363 0.7697363 0.7962860 0.7962860 0.9633999 0.9633999 1.1698633 1.1698633 1.3179931 1.3179931 1.3860585 1.3860585 1.4407566 1.4407566 1.5232038 1.5232038 1.6558179 1.6558179 1.7940027 1.7940027 1.8362027 1.8362027 1.9189135 1.9189135 1.9759810 1.9759810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.23899 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251030 -5.7251030 -3.2466257 -3.2466257 -3.2395025 -3.2395025 -3.2140529 -3.2140529 -1.9862613 -1.9862613 -1.9842991 -1.9842991 -1.9819830 -1.9819830 -1.9816872 -1.9816872 -1.9784111 -1.9784111 -1.9781672 -1.9781672 -1.9771048 -1.9771048 -1.9761645 -1.9761645 -1.9745244 -1.9745244 -1.9731249 -1.9731249 -0.2633560 -0.2633560 -0.1587108 -0.1587108 0.3266170 0.3266170 0.3528962 0.3528962 0.4733469 0.4733469 0.4782020 0.4782020 0.5371905 0.5371905 0.5463681 0.5463681 0.6079551 0.6079551 0.6872596 0.6872596 0.7696180 0.7696180 0.7963854 0.7963854 0.9634276 0.9634276 1.1695887 1.1695887 1.3172965 1.3172965 1.3855631 1.3855631 1.4408017 1.4408017 1.5225702 1.5225702 1.6551883 1.6551883 1.7952412 1.7952412 1.8365021 1.8365021 1.9188102 1.9188102 1.9767213 1.9767213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.23954 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251024 -5.7251024 -3.2466330 -3.2466330 -3.2395017 -3.2395017 -3.2140522 -3.2140522 -1.9862568 -1.9862568 -1.9843011 -1.9843011 -1.9819841 -1.9819841 -1.9816817 -1.9816817 -1.9784134 -1.9784134 -1.9781689 -1.9781689 -1.9771043 -1.9771043 -1.9761625 -1.9761625 -1.9745243 -1.9745243 -1.9731245 -1.9731245 -0.2631008 -0.2631008 -0.1584046 -0.1584046 0.3267599 0.3267599 0.3526421 0.3526421 0.4732651 0.4732651 0.4779683 0.4779683 0.5372586 0.5372586 0.5461141 0.5461141 0.6079168 0.6079168 0.6869938 0.6869938 0.7695019 0.7695019 0.7964876 0.7964876 0.9634548 0.9634548 1.1693129 1.1693129 1.3165980 1.3165980 1.3850697 1.3850697 1.4408456 1.4408456 1.5219400 1.5219400 1.6545597 1.6545597 1.7964738 1.7964738 1.8368084 1.8368084 1.9186850 1.9186850 1.9774703 1.9774703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 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 0.24009 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251018 -5.7251018 -3.2466404 -3.2466404 -3.2395009 -3.2395009 -3.2140516 -3.2140516 -1.9862523 -1.9862523 -1.9843031 -1.9843031 -1.9819852 -1.9819852 -1.9816762 -1.9816762 -1.9784156 -1.9784156 -1.9781705 -1.9781705 -1.9771039 -1.9771039 -1.9761604 -1.9761604 -1.9745242 -1.9745242 -1.9731242 -1.9731242 -0.2628452 -0.2628452 -0.1580978 -0.1580978 0.3269022 0.3269022 0.3523863 0.3523863 0.4731829 0.4731829 0.4777328 0.4777328 0.5373272 0.5373272 0.5458610 0.5458610 0.6078786 0.6078786 0.6867288 0.6867288 0.7693882 0.7693882 0.7965925 0.7965925 0.9634816 0.9634816 1.1690360 1.1690360 1.3158979 1.3158979 1.3845781 1.3845781 1.4408883 1.4408883 1.5213135 1.5213135 1.6539322 1.6539322 1.7977000 1.7977000 1.8371220 1.8371220 1.9185387 1.9185387 1.9782267 1.9782267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24064 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251013 -5.7251013 -3.2466477 -3.2466477 -3.2395001 -3.2395001 -3.2140509 -3.2140509 -1.9862479 -1.9862479 -1.9843051 -1.9843051 -1.9819863 -1.9819863 -1.9816707 -1.9816707 -1.9784179 -1.9784179 -1.9781722 -1.9781722 -1.9771034 -1.9771034 -1.9761584 -1.9761584 -1.9745242 -1.9745242 -1.9731238 -1.9731238 -0.2625892 -0.2625892 -0.1577905 -0.1577905 0.3270439 0.3270439 0.3521289 0.3521289 0.4731003 0.4731003 0.4774954 0.4774954 0.5373962 0.5373962 0.5456089 0.5456089 0.6078405 0.6078405 0.6864646 0.6864646 0.7692767 0.7692767 0.7967001 0.7967001 0.9635080 0.9635080 1.1687580 1.1687580 1.3151960 1.3151960 1.3840885 1.3840885 1.4409295 1.4409295 1.5206907 1.5206907 1.6533057 1.6533057 1.7989195 1.7989195 1.8374433 1.8374433 1.9183723 1.9183723 1.9789894 1.9789894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.24119 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251007 -5.7251007 -3.2466550 -3.2466550 -3.2394993 -3.2394993 -3.2140502 -3.2140502 -1.9862434 -1.9862434 -1.9843072 -1.9843072 -1.9819875 -1.9819875 -1.9816651 -1.9816651 -1.9784202 -1.9784202 -1.9781739 -1.9781739 -1.9771030 -1.9771030 -1.9761564 -1.9761564 -1.9745241 -1.9745241 -1.9731234 -1.9731234 -0.2623327 -0.2623327 -0.1574825 -0.1574825 0.3271850 0.3271850 0.3518698 0.3518698 0.4730173 0.4730173 0.4772563 0.4772563 0.5374658 0.5374658 0.5453577 0.5453577 0.6078025 0.6078025 0.6862012 0.6862012 0.7691674 0.7691674 0.7968104 0.7968104 0.9635340 0.9635340 1.1684790 1.1684790 1.3144925 1.3144925 1.3836007 1.3836007 1.4409691 1.4409691 1.5200718 1.5200718 1.6526804 1.6526804 1.8001317 1.8001317 1.8377727 1.8377727 1.9181866 1.9181866 1.9797573 1.9797573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24174 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251001 -5.7251001 -3.2466623 -3.2466623 -3.2394985 -3.2394985 -3.2140496 -3.2140496 -1.9862389 -1.9862389 -1.9843092 -1.9843092 -1.9819887 -1.9819887 -1.9816595 -1.9816595 -1.9784225 -1.9784225 -1.9781756 -1.9781756 -1.9771025 -1.9771025 -1.9761544 -1.9761544 -1.9745240 -1.9745240 -1.9731231 -1.9731231 -0.2620758 -0.2620758 -0.1571740 -0.1571740 0.3273254 0.3273254 0.3516090 0.3516090 0.4729339 0.4729339 0.4770153 0.4770153 0.5375359 0.5375359 0.5451075 0.5451075 0.6077645 0.6077645 0.6859386 0.6859386 0.7690603 0.7690603 0.7969233 0.7969233 0.9635595 0.9635595 1.1681988 1.1681988 1.3137874 1.3137874 1.3831147 1.3831147 1.4410070 1.4410070 1.5194569 1.5194569 1.6520562 1.6520562 1.8013364 1.8013364 1.8381104 1.8381104 1.9179824 1.9179824 1.9805292 1.9805292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 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 0.24229 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250996 -5.7250996 -3.2466696 -3.2466696 -3.2394977 -3.2394977 -3.2140489 -3.2140489 -1.9862344 -1.9862344 -1.9843112 -1.9843112 -1.9819899 -1.9819899 -1.9816538 -1.9816538 -1.9784247 -1.9784247 -1.9781773 -1.9781773 -1.9771021 -1.9771021 -1.9761524 -1.9761524 -1.9745239 -1.9745239 -1.9731227 -1.9731227 -0.2618185 -0.2618185 -0.1568648 -0.1568648 0.3274652 0.3274652 0.3513465 0.3513465 0.4728500 0.4728500 0.4767726 0.4767726 0.5376064 0.5376064 0.5448583 0.5448583 0.6077266 0.6077266 0.6856770 0.6856770 0.7689553 0.7689553 0.7970389 0.7970389 0.9635845 0.9635845 1.1679175 1.1679175 1.3130808 1.3130808 1.3826307 1.3826307 1.4410430 1.4410430 1.5188462 1.5188462 1.6514331 1.6514331 1.8025328 1.8025328 1.8384570 1.8384570 1.9177605 1.9177605 1.9813042 1.9813042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24284 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250990 -5.7250990 -3.2466770 -3.2466770 -3.2394969 -3.2394969 -3.2140483 -3.2140483 -1.9862300 -1.9862300 -1.9843132 -1.9843132 -1.9819912 -1.9819912 -1.9816481 -1.9816481 -1.9784270 -1.9784270 -1.9781789 -1.9781789 -1.9771016 -1.9771016 -1.9761504 -1.9761504 -1.9745238 -1.9745238 -1.9731223 -1.9731223 -0.2615608 -0.2615608 -0.1565551 -0.1565551 0.3276043 0.3276043 0.3510823 0.3510823 0.4727658 0.4727658 0.4765281 0.4765281 0.5376774 0.5376774 0.5446102 0.5446102 0.6076889 0.6076889 0.6854162 0.6854162 0.7688525 0.7688525 0.7971571 0.7971571 0.9636091 0.9636091 1.1676352 1.1676352 1.3123727 1.3123727 1.3821485 1.3821485 1.4410768 1.4410768 1.5182398 1.5182398 1.6508112 1.6508112 1.8037205 1.8037205 1.8388130 1.8388130 1.9175216 1.9175216 1.9820811 1.9820811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24339 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250984 -5.7250984 -3.2466843 -3.2466843 -3.2394962 -3.2394962 -3.2140476 -3.2140476 -1.9862255 -1.9862255 -1.9843153 -1.9843153 -1.9819925 -1.9819925 -1.9816424 -1.9816424 -1.9784293 -1.9784293 -1.9781806 -1.9781806 -1.9771012 -1.9771012 -1.9761483 -1.9761483 -1.9745237 -1.9745237 -1.9731220 -1.9731220 -0.2613026 -0.2613026 -0.1562448 -0.1562448 0.3277428 0.3277428 0.3508164 0.3508164 0.4726811 0.4726811 0.4762819 0.4762819 0.5377489 0.5377489 0.5443632 0.5443632 0.6076512 0.6076512 0.6851563 0.6851563 0.7687519 0.7687519 0.7972779 0.7972779 0.9636332 0.9636332 1.1673518 1.1673518 1.3116631 1.3116631 1.3816681 1.3816681 1.4411084 1.4411084 1.5176378 1.5176378 1.6501905 1.6501905 1.8048990 1.8048990 1.8391788 1.8391788 1.9172665 1.9172665 1.9828590 1.9828590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24394 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250978 -5.7250978 -3.2466914 -3.2466914 -3.2394944 -3.2394944 -3.2140467 -3.2140467 -1.9862186 -1.9862186 -1.9843037 -1.9843037 -1.9819898 -1.9819898 -1.9816246 -1.9816246 -1.9784309 -1.9784309 -1.9781770 -1.9781770 -1.9770693 -1.9770693 -1.9761459 -1.9761459 -1.9745226 -1.9745226 -1.9731136 -1.9731136 -0.2610440 -0.2610440 -0.1559340 -0.1559340 0.3278808 0.3278808 0.3505498 0.3505498 0.4725968 0.4725968 0.4760369 0.4760369 0.5378251 0.5378251 0.5441174 0.5441174 0.6076144 0.6076144 0.6848975 0.6848975 0.7686563 0.7686563 0.7974029 0.7974029 0.9636574 0.9636574 1.1670679 1.1670679 1.3109530 1.3109530 1.3811907 1.3811907 1.4411377 1.4411377 1.5170407 1.5170407 1.6495732 1.6495732 1.8060677 1.8060677 1.8395552 1.8395552 1.9170013 1.9170013 1.9836394 1.9836394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24449 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250972 -5.7250972 -3.2466988 -3.2466988 -3.2394936 -3.2394936 -3.2140460 -3.2140460 -1.9862141 -1.9862141 -1.9843057 -1.9843057 -1.9819912 -1.9819912 -1.9816188 -1.9816188 -1.9784332 -1.9784332 -1.9781786 -1.9781786 -1.9770689 -1.9770689 -1.9761439 -1.9761439 -1.9745225 -1.9745225 -1.9731132 -1.9731132 -0.2607850 -0.2607850 -0.1556225 -0.1556225 0.3280179 0.3280179 0.3502805 0.3502805 0.4725112 0.4725112 0.4757873 0.4757873 0.5378976 0.5378976 0.5438726 0.5438726 0.6075770 0.6075770 0.6846395 0.6846395 0.7685598 0.7685598 0.7975288 0.7975288 0.9636806 0.9636806 1.1667825 1.1667825 1.3102407 1.3102407 1.3807140 1.3807140 1.4411641 1.4411641 1.5164482 1.5164482 1.6489548 1.6489548 1.8072258 1.8072258 1.8399423 1.8399423 1.9167158 1.9167158 1.9844162 1.9844162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.24504 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250966 -5.7250966 -3.2467061 -3.2467061 -3.2394928 -3.2394928 -3.2140454 -3.2140454 -1.9862096 -1.9862096 -1.9843077 -1.9843077 -1.9819927 -1.9819927 -1.9816129 -1.9816129 -1.9784355 -1.9784355 -1.9781803 -1.9781803 -1.9770684 -1.9770684 -1.9761418 -1.9761418 -1.9745224 -1.9745224 -1.9731129 -1.9731129 -0.2605256 -0.2605256 -0.1553105 -0.1553105 0.3281542 0.3281542 0.3500096 0.3500096 0.4724252 0.4724252 0.4755359 0.4755359 0.5379704 0.5379704 0.5436290 0.5436290 0.6075397 0.6075397 0.6843826 0.6843826 0.7684654 0.7684654 0.7976572 0.7976572 0.9637033 0.9637033 1.1664961 1.1664961 1.3095272 1.3095272 1.3802391 1.3802391 1.4411878 1.4411878 1.5158606 1.5158606 1.6483377 1.6483377 1.8083728 1.8083728 1.8403408 1.8403408 1.9164160 1.9164160 1.9851913 1.9851913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24559 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250961 -5.7250961 -3.2467134 -3.2467134 -3.2394920 -3.2394920 -3.2140447 -3.2140447 -1.9862052 -1.9862052 -1.9843097 -1.9843097 -1.9819942 -1.9819942 -1.9816071 -1.9816071 -1.9784378 -1.9784378 -1.9781820 -1.9781820 -1.9770680 -1.9770680 -1.9761398 -1.9761398 -1.9745223 -1.9745223 -1.9731125 -1.9731125 -0.2602657 -0.2602657 -0.1549979 -0.1549979 0.3282897 0.3282897 0.3497370 0.3497370 0.4723386 0.4723386 0.4752829 0.4752829 0.5380438 0.5380438 0.5433866 0.5433866 0.6075025 0.6075025 0.6841267 0.6841267 0.7683730 0.7683730 0.7977882 0.7977882 0.9637254 0.9637254 1.1662087 1.1662087 1.3088124 1.3088124 1.3797660 1.3797660 1.4412084 1.4412084 1.5152781 1.5152781 1.6477219 1.6477219 1.8095079 1.8095079 1.8407515 1.8407515 1.9161026 1.9161026 1.9859638 1.9859638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24615 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250955 -5.7250955 -3.2467208 -3.2467208 -3.2394912 -3.2394912 -3.2140440 -3.2140440 -1.9862007 -1.9862007 -1.9843117 -1.9843117 -1.9819957 -1.9819957 -1.9816012 -1.9816012 -1.9784400 -1.9784400 -1.9781836 -1.9781836 -1.9770676 -1.9770676 -1.9761378 -1.9761378 -1.9745222 -1.9745222 -1.9731122 -1.9731122 -0.2600054 -0.2600054 -0.1546847 -0.1546847 0.3284246 0.3284246 0.3494627 0.3494627 0.4722516 0.4722516 0.4750282 0.4750282 0.5381175 0.5381175 0.5431453 0.5431453 0.6074655 0.6074655 0.6838718 0.6838718 0.7682826 0.7682826 0.7979217 0.7979217 0.9637471 0.9637471 1.1659203 1.1659203 1.3080964 1.3080964 1.3792947 1.3792947 1.4412258 1.4412258 1.5147009 1.5147009 1.6471073 1.6471073 1.8106304 1.8106304 1.8411750 1.8411750 1.9157761 1.9157761 1.9867328 1.9867328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.24670 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250949 -5.7250949 -3.2467281 -3.2467281 -3.2394904 -3.2394904 -3.2140434 -3.2140434 -1.9861962 -1.9861962 -1.9843137 -1.9843137 -1.9819972 -1.9819972 -1.9815952 -1.9815952 -1.9784423 -1.9784423 -1.9781853 -1.9781853 -1.9770672 -1.9770672 -1.9761357 -1.9761357 -1.9745222 -1.9745222 -1.9731118 -1.9731118 -0.2597448 -0.2597448 -0.1543709 -0.1543709 0.3285586 0.3285586 0.3491867 0.3491867 0.4721640 0.4721640 0.4747719 0.4747719 0.5381918 0.5381918 0.5429053 0.5429053 0.6074286 0.6074286 0.6836181 0.6836181 0.7681941 0.7681941 0.7980576 0.7980576 0.9637682 0.9637682 1.1656309 1.1656309 1.3073793 1.3073793 1.3788252 1.3788252 1.4412398 1.4412398 1.5141291 1.5141291 1.6464939 1.6464939 1.8117395 1.8117395 1.8416120 1.8416120 1.9154370 1.9154370 1.9874975 1.9874975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24725 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250944 -5.7250944 -3.2467354 -3.2467354 -3.2394896 -3.2394896 -3.2140427 -3.2140427 -1.9861918 -1.9861918 -1.9843157 -1.9843157 -1.9819987 -1.9819987 -1.9815893 -1.9815893 -1.9784446 -1.9784446 -1.9781869 -1.9781869 -1.9770668 -1.9770668 -1.9761337 -1.9761337 -1.9745221 -1.9745221 -1.9731114 -1.9731114 -0.2594837 -0.2594837 -0.1540566 -0.1540566 0.3286919 0.3286919 0.3489091 0.3489091 0.4720759 0.4720759 0.4745140 0.4745140 0.5382664 0.5382664 0.5426666 0.5426666 0.6073918 0.6073918 0.6833654 0.6833654 0.7681077 0.7681077 0.7981960 0.7981960 0.9637888 0.9637888 1.1653406 1.1653406 1.3066610 1.3066610 1.3783575 1.3783575 1.4412502 1.4412502 1.5135630 1.5135630 1.6458819 1.6458819 1.8128345 1.8128345 1.8420633 1.8420633 1.9150859 1.9150859 1.9882574 1.9882574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24780 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250938 -5.7250938 -3.2467427 -3.2467427 -3.2394889 -3.2394889 -3.2140421 -3.2140421 -1.9861873 -1.9861873 -1.9843177 -1.9843177 -1.9820003 -1.9820003 -1.9815834 -1.9815834 -1.9784468 -1.9784468 -1.9781886 -1.9781886 -1.9770664 -1.9770664 -1.9761317 -1.9761317 -1.9745220 -1.9745220 -1.9731111 -1.9731111 -0.2592222 -0.2592222 -0.1537417 -0.1537417 0.3288244 0.3288244 0.3486297 0.3486297 0.4719873 0.4719873 0.4742546 0.4742546 0.5383415 0.5383415 0.5424292 0.5424292 0.6073552 0.6073552 0.6831138 0.6831138 0.7680231 0.7680231 0.7983368 0.7983368 0.9638089 0.9638089 1.1650494 1.1650494 1.3059417 1.3059417 1.3778915 1.3778915 1.4412569 1.4412569 1.5130027 1.5130027 1.6452712 1.6452712 1.8139146 1.8139146 1.8425295 1.8425295 1.9147232 1.9147232 1.9890116 1.9890116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24835 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250932 -5.7250932 -3.2467501 -3.2467501 -3.2394881 -3.2394881 -3.2140414 -3.2140414 -1.9861829 -1.9861829 -1.9843197 -1.9843197 -1.9820019 -1.9820019 -1.9815774 -1.9815774 -1.9784491 -1.9784491 -1.9781903 -1.9781903 -1.9770660 -1.9770660 -1.9761296 -1.9761296 -1.9745219 -1.9745219 -1.9731107 -1.9731107 -0.2589603 -0.2589603 -0.1534262 -0.1534262 0.3289560 0.3289560 0.3483487 0.3483487 0.4718982 0.4718982 0.4739935 0.4739935 0.5384170 0.5384170 0.5421931 0.5421931 0.6073188 0.6073188 0.6828634 0.6828634 0.7679405 0.7679405 0.7984801 0.7984801 0.9638285 0.9638285 1.1647573 1.1647573 1.3052214 1.3052214 1.3774273 1.3774273 1.4412595 1.4412595 1.5124484 1.5124484 1.6446618 1.6446618 1.8149788 1.8149788 1.8430114 1.8430114 1.9143495 1.9143495 1.9897596 1.9897596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.24890 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250926 -5.7250926 -3.2467574 -3.2467574 -3.2394873 -3.2394873 -3.2140407 -3.2140407 -1.9861784 -1.9861784 -1.9843217 -1.9843217 -1.9820034 -1.9820034 -1.9815714 -1.9815714 -1.9784514 -1.9784514 -1.9781919 -1.9781919 -1.9770655 -1.9770655 -1.9761276 -1.9761276 -1.9745218 -1.9745218 -1.9731104 -1.9731104 -0.2586979 -0.2586979 -0.1531102 -0.1531102 0.3290869 0.3290869 0.3480660 0.3480660 0.4718085 0.4718085 0.4737309 0.4737309 0.5384929 0.5384929 0.5419583 0.5419583 0.6072825 0.6072825 0.6826141 0.6826141 0.7678598 0.7678598 0.7986257 0.7986257 0.9638475 0.9638475 1.1644642 1.1644642 1.3045000 1.3045000 1.3769648 1.3769648 1.4412580 1.4412580 1.5119002 1.5119002 1.6440538 1.6440538 1.8160263 1.8160263 1.8435099 1.8435099 1.9139652 1.9139652 1.9905007 1.9905007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.24945 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250921 -5.7250921 -3.2467647 -3.2467647 -3.2394865 -3.2394865 -3.2140401 -3.2140401 -1.9861739 -1.9861739 -1.9843237 -1.9843237 -1.9820050 -1.9820050 -1.9815654 -1.9815654 -1.9784536 -1.9784536 -1.9781936 -1.9781936 -1.9770651 -1.9770651 -1.9761255 -1.9761255 -1.9745217 -1.9745217 -1.9731100 -1.9731100 -0.2584352 -0.2584352 -0.1527936 -0.1527936 0.3292169 0.3292169 0.3477817 0.3477817 0.4717182 0.4717182 0.4734668 0.4734668 0.5385692 0.5385692 0.5417249 0.5417249 0.6072463 0.6072463 0.6823660 0.6823660 0.7677809 0.7677809 0.7987738 0.7987738 0.9638660 0.9638660 1.1641703 1.1641703 1.3037778 1.3037778 1.3765041 1.3765041 1.4412520 1.4412520 1.5113584 1.5113584 1.6434471 1.6434471 1.8170563 1.8170563 1.8440257 1.8440257 1.9135706 1.9135706 1.9912344 1.9912344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250915 -5.7250915 -3.2467721 -3.2467721 -3.2394857 -3.2394857 -3.2140394 -3.2140394 -1.9861695 -1.9861695 -1.9843257 -1.9843257 -1.9820066 -1.9820066 -1.9815594 -1.9815594 -1.9784559 -1.9784559 -1.9781952 -1.9781952 -1.9770647 -1.9770647 -1.9761235 -1.9761235 -1.9745216 -1.9745216 -1.9731096 -1.9731096 -0.2581721 -0.2581721 -0.1524764 -0.1524764 0.3293460 0.3293460 0.3474956 0.3474956 0.4716274 0.4716274 0.4732012 0.4732012 0.5386460 0.5386460 0.5414929 0.5414929 0.6072104 0.6072104 0.6821191 0.6821191 0.7677039 0.7677039 0.7989241 0.7989241 0.9638839 0.9638839 1.1638755 1.1638755 1.3030546 1.3030546 1.3760450 1.3760450 1.4412415 1.4412415 1.5108231 1.5108231 1.6428418 1.6428418 1.8180680 1.8180680 1.8445596 1.8445596 1.9131661 1.9131661 1.9919602 1.9919602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25055 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250909 -5.7250909 -3.2467794 -3.2467794 -3.2394849 -3.2394849 -3.2140388 -3.2140388 -1.9861650 -1.9861650 -1.9843277 -1.9843277 -1.9820083 -1.9820083 -1.9815534 -1.9815534 -1.9784581 -1.9784581 -1.9781969 -1.9781969 -1.9770643 -1.9770643 -1.9761214 -1.9761214 -1.9745216 -1.9745216 -1.9731093 -1.9731093 -0.2579085 -0.2579085 -0.1521587 -0.1521587 0.3294743 0.3294743 0.3472079 0.3472079 0.4715360 0.4715360 0.4729341 0.4729341 0.5387231 0.5387231 0.5412622 0.5412622 0.6071746 0.6071746 0.6818734 0.6818734 0.7676287 0.7676287 0.7990769 0.7990769 0.9639013 0.9639013 1.1635799 1.1635799 1.3023305 1.3023305 1.3755877 1.3755877 1.4412262 1.4412262 1.5102945 1.5102945 1.6422379 1.6422379 1.8190604 1.8190604 1.8451123 1.8451123 1.9127523 1.9127523 1.9926775 1.9926775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.25110 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250903 -5.7250903 -3.2467867 -3.2467867 -3.2394841 -3.2394841 -3.2140381 -3.2140381 -1.9861606 -1.9861606 -1.9843297 -1.9843297 -1.9820099 -1.9820099 -1.9815473 -1.9815473 -1.9784604 -1.9784604 -1.9781985 -1.9781985 -1.9770639 -1.9770639 -1.9761194 -1.9761194 -1.9745215 -1.9745215 -1.9731089 -1.9731089 -0.2576446 -0.2576446 -0.1518404 -0.1518404 0.3296016 0.3296016 0.3469185 0.3469185 0.4714440 0.4714440 0.4726655 0.4726655 0.5388006 0.5388006 0.5410331 0.5410331 0.6071390 0.6071390 0.6816289 0.6816289 0.7675553 0.7675553 0.7992319 0.7992319 0.9639180 0.9639180 1.1632834 1.1632834 1.3016056 1.3016056 1.3751320 1.3751320 1.4412059 1.4412059 1.5097729 1.5097729 1.6416354 1.6416354 1.8200328 1.8200328 1.8456846 1.8456846 1.9123293 1.9123293 1.9933860 1.9933860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 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 0.25165 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250898 -5.7250898 -3.2467941 -3.2467941 -3.2394833 -3.2394833 -3.2140374 -3.2140374 -1.9861561 -1.9861561 -1.9843316 -1.9843316 -1.9820115 -1.9820115 -1.9815413 -1.9815413 -1.9784627 -1.9784627 -1.9782002 -1.9782002 -1.9770635 -1.9770635 -1.9761173 -1.9761173 -1.9745214 -1.9745214 -1.9731085 -1.9731085 -0.2573802 -0.2573802 -0.1515215 -0.1515215 0.3297281 0.3297281 0.3466274 0.3466274 0.4713513 0.4713513 0.4723956 0.4723956 0.5388785 0.5388785 0.5408054 0.5408054 0.6071035 0.6071035 0.6813858 0.6813858 0.7674837 0.7674837 0.7993892 0.7993892 0.9639342 0.9639342 1.1629861 1.1629861 1.3008800 1.3008800 1.3746781 1.3746781 1.4411803 1.4411803 1.5092583 1.5092583 1.6410343 1.6410343 1.8209844 1.8209844 1.8462772 1.8462772 1.9118976 1.9118976 1.9940852 1.9940852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25220 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250892 -5.7250892 -3.2468014 -3.2468014 -3.2394825 -3.2394825 -3.2140368 -3.2140368 -1.9861517 -1.9861517 -1.9843336 -1.9843336 -1.9820132 -1.9820132 -1.9815352 -1.9815352 -1.9784649 -1.9784649 -1.9782018 -1.9782018 -1.9770630 -1.9770630 -1.9761153 -1.9761153 -1.9745213 -1.9745213 -1.9731082 -1.9731082 -0.2571155 -0.2571155 -0.1512021 -0.1512021 0.3298536 0.3298536 0.3463346 0.3463346 0.4712581 0.4712581 0.4721242 0.4721242 0.5389569 0.5389569 0.5405791 0.5405791 0.6070683 0.6070683 0.6811438 0.6811438 0.7674138 0.7674138 0.7995488 0.7995488 0.9639498 0.9639498 1.1626880 1.1626880 1.3001535 1.3001535 1.3742258 1.3742258 1.4411494 1.4411494 1.5087511 1.5087511 1.6404347 1.6404347 1.8219146 1.8219146 1.8468906 1.8468906 1.9114574 1.9114574 1.9947748 1.9947748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25275 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250886 -5.7250886 -3.2468087 -3.2468087 -3.2394817 -3.2394817 -3.2140361 -3.2140361 -1.9861472 -1.9861472 -1.9843356 -1.9843356 -1.9820148 -1.9820148 -1.9815291 -1.9815291 -1.9784672 -1.9784672 -1.9782035 -1.9782035 -1.9770626 -1.9770626 -1.9761132 -1.9761132 -1.9745212 -1.9745212 -1.9731078 -1.9731078 -0.2568504 -0.2568504 -0.1508821 -0.1508821 0.3299783 0.3299783 0.3460402 0.3460402 0.4711643 0.4711643 0.4718514 0.4718514 0.5390355 0.5390355 0.5403544 0.5403544 0.6070333 0.6070333 0.6809032 0.6809032 0.7673457 0.7673457 0.7997107 0.7997107 0.9639648 0.9639648 1.1623891 1.1623891 1.2994264 1.2994264 1.3737751 1.3737751 1.4411128 1.4411128 1.5082513 1.5082513 1.6398365 1.6398365 1.8228226 1.8228226 1.8475255 1.8475255 1.9110091 1.9110091 1.9954545 1.9954545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.25330 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250881 -5.7250881 -3.2468160 -3.2468160 -3.2394809 -3.2394809 -3.2140355 -3.2140355 -1.9861428 -1.9861428 -1.9843376 -1.9843376 -1.9820165 -1.9820165 -1.9815231 -1.9815231 -1.9784694 -1.9784694 -1.9782051 -1.9782051 -1.9770622 -1.9770622 -1.9761112 -1.9761112 -1.9745211 -1.9745211 -1.9731075 -1.9731075 -0.2565848 -0.2565848 -0.1505615 -0.1505615 0.3301019 0.3301019 0.3457441 0.3457441 0.4710698 0.4710698 0.4715773 0.4715773 0.5391146 0.5391146 0.5401312 0.5401312 0.6069984 0.6069984 0.6806639 0.6806639 0.7672793 0.7672793 0.7998748 0.7998748 0.9639792 0.9639792 1.1620895 1.1620895 1.2986986 1.2986986 1.3733261 1.3733261 1.4410703 1.4410703 1.5077592 1.5077592 1.6392399 1.6392399 1.8237080 1.8237080 1.8481823 1.8481823 1.9105530 1.9105530 1.9961240 1.9961240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25385 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250875 -5.7250875 -3.2468234 -3.2468234 -3.2394801 -3.2394801 -3.2140348 -3.2140348 -1.9861383 -1.9861383 -1.9843396 -1.9843396 -1.9820182 -1.9820182 -1.9815170 -1.9815170 -1.9784717 -1.9784717 -1.9782068 -1.9782068 -1.9770618 -1.9770618 -1.9761091 -1.9761091 -1.9745210 -1.9745210 -1.9731071 -1.9731071 -0.2563189 -0.2563189 -0.1502404 -0.1502404 0.3302246 0.3302246 0.3454464 0.3454464 0.4709747 0.4709747 0.4713018 0.4713018 0.5391940 0.5391940 0.5399096 0.5399096 0.6069638 0.6069638 0.6804259 0.6804259 0.7672146 0.7672146 0.8000412 0.8000412 0.9639930 0.9639930 1.1617891 1.1617891 1.2979701 1.2979701 1.3728788 1.3728788 1.4410218 1.4410218 1.5072751 1.5072751 1.6386447 1.6386447 1.8245704 1.8245704 1.8488613 1.8488613 1.9100893 1.9100893 1.9967831 1.9967831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.25441 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250869 -5.7250869 -3.2468307 -3.2468307 -3.2394793 -3.2394793 -3.2140341 -3.2140341 -1.9861339 -1.9861339 -1.9843416 -1.9843416 -1.9820199 -1.9820199 -1.9815109 -1.9815109 -1.9784739 -1.9784739 -1.9782084 -1.9782084 -1.9770614 -1.9770614 -1.9761070 -1.9761070 -1.9745209 -1.9745209 -1.9731067 -1.9731067 -0.2560526 -0.2560526 -0.1499188 -0.1499188 0.3303463 0.3303463 0.3451470 0.3451470 0.4708790 0.4708790 0.4710250 0.4710250 0.5392738 0.5392738 0.5396895 0.5396895 0.6069293 0.6069293 0.6801893 0.6801893 0.7671517 0.7671517 0.8002097 0.8002097 0.9640061 0.9640061 1.1614880 1.1614880 1.2972410 1.2972410 1.3724330 1.3724330 1.4409670 1.4409670 1.5067990 1.5067990 1.6380510 1.6380510 1.8254094 1.8254094 1.8495627 1.8495627 1.9096183 1.9096183 1.9974315 1.9974315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25496 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250863 -5.7250863 -3.2468380 -3.2468380 -3.2394785 -3.2394785 -3.2140335 -3.2140335 -1.9861294 -1.9861294 -1.9843435 -1.9843435 -1.9820216 -1.9820216 -1.9815048 -1.9815048 -1.9784762 -1.9784762 -1.9782101 -1.9782101 -1.9770609 -1.9770609 -1.9761050 -1.9761050 -1.9745208 -1.9745208 -1.9731063 -1.9731063 -0.2557859 -0.2557859 -0.1495966 -0.1495966 0.3304669 0.3304669 0.3448459 0.3448459 0.4707469 0.4707469 0.4707826 0.4707826 0.5393540 0.5393540 0.5394711 0.5394711 0.6068951 0.6068951 0.6799540 0.6799540 0.7670903 0.7670903 0.8003804 0.8003804 0.9640186 0.9640186 1.1611862 1.1611862 1.2965113 1.2965113 1.3719888 1.3719888 1.4409058 1.4409058 1.5063311 1.5063311 1.6374589 1.6374589 1.8262248 1.8262248 1.8502867 1.8502867 1.9091403 1.9091403 1.9980691 1.9980691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.25551 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250858 -5.7250858 -3.2468453 -3.2468453 -3.2394777 -3.2394777 -3.2140328 -3.2140328 -1.9861250 -1.9861250 -1.9843455 -1.9843455 -1.9820233 -1.9820233 -1.9814987 -1.9814987 -1.9784784 -1.9784784 -1.9782117 -1.9782117 -1.9770605 -1.9770605 -1.9761029 -1.9761029 -1.9745207 -1.9745207 -1.9731060 -1.9731060 -0.2555188 -0.2555188 -0.1492738 -0.1492738 0.3305866 0.3305866 0.3445431 0.3445431 0.4704676 0.4704676 0.4706855 0.4706855 0.5392542 0.5392542 0.5394344 0.5394344 0.6068611 0.6068611 0.6797201 0.6797201 0.7670306 0.7670306 0.8005533 0.8005533 0.9640305 0.9640305 1.1608836 1.1608836 1.2957810 1.2957810 1.3715463 1.3715463 1.4408379 1.4408379 1.5058718 1.5058718 1.6368682 1.6368682 1.8270167 1.8270167 1.8510333 1.8510333 1.9086554 1.9086554 1.9986957 1.9986957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25606 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250852 -5.7250852 -3.2468527 -3.2468527 -3.2394770 -3.2394770 -3.2140322 -3.2140322 -1.9861206 -1.9861206 -1.9843475 -1.9843475 -1.9820250 -1.9820250 -1.9814925 -1.9814925 -1.9784807 -1.9784807 -1.9782134 -1.9782134 -1.9770601 -1.9770601 -1.9761009 -1.9761009 -1.9745206 -1.9745206 -1.9731056 -1.9731056 -0.2552513 -0.2552513 -0.1489505 -0.1489505 0.3307052 0.3307052 0.3442387 0.3442387 0.4701871 0.4701871 0.4705878 0.4705878 0.5390390 0.5390390 0.5395153 0.5395153 0.6068273 0.6068273 0.6794876 0.6794876 0.7669726 0.7669726 0.8007284 0.8007284 0.9640417 0.9640417 1.1605804 1.1605804 1.2950503 1.2950503 1.3711053 1.3711053 1.4407631 1.4407631 1.5054210 1.5054210 1.6362792 1.6362792 1.8277850 1.8277850 1.8518022 1.8518022 1.9081640 1.9081640 1.9993114 1.9993114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25661 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250846 -5.7250846 -3.2468600 -3.2468600 -3.2394762 -3.2394762 -3.2140315 -3.2140315 -1.9861161 -1.9861161 -1.9843495 -1.9843495 -1.9820267 -1.9820267 -1.9814864 -1.9814864 -1.9784829 -1.9784829 -1.9782150 -1.9782150 -1.9770597 -1.9770597 -1.9760988 -1.9760988 -1.9745206 -1.9745206 -1.9731052 -1.9731052 -0.2549834 -0.2549834 -0.1486266 -0.1486266 0.3308227 0.3308227 0.3439327 0.3439327 0.4699053 0.4699053 0.4704894 0.4704894 0.5388254 0.5388254 0.5395965 0.5395965 0.6067937 0.6067937 0.6792565 0.6792565 0.7669162 0.7669162 0.8009055 0.8009055 0.9640523 0.9640523 1.1602766 1.1602766 1.2943190 1.2943190 1.3706658 1.3706658 1.4406812 1.4406812 1.5049792 1.5049792 1.6356917 1.6356917 1.8285301 1.8285301 1.8525932 1.8525932 1.9076662 1.9076662 1.9999159 1.9999159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25716 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250840 -5.7250840 -3.2468673 -3.2468673 -3.2394754 -3.2394754 -3.2140308 -3.2140308 -1.9861117 -1.9861117 -1.9843514 -1.9843514 -1.9820284 -1.9820284 -1.9814803 -1.9814803 -1.9784852 -1.9784852 -1.9782167 -1.9782167 -1.9770592 -1.9770592 -1.9760967 -1.9760967 -1.9745205 -1.9745205 -1.9731049 -1.9731049 -0.2547151 -0.2547151 -0.1483022 -0.1483022 0.3309392 0.3309392 0.3436250 0.3436250 0.4696224 0.4696224 0.4703903 0.4703903 0.5386135 0.5386135 0.5396780 0.5396780 0.6067604 0.6067604 0.6790269 0.6790269 0.7668613 0.7668613 0.8010848 0.8010848 0.9640622 0.9640622 1.1599721 1.1599721 1.2935873 1.2935873 1.3702279 1.3702279 1.4405920 1.4405920 1.5045464 1.5045464 1.6351058 1.6351058 1.8292522 1.8292522 1.8534058 1.8534058 1.9071623 1.9071623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 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 0.25771 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250835 -5.7250835 -3.2468746 -3.2468746 -3.2394746 -3.2394746 -3.2140302 -3.2140302 -1.9861072 -1.9861072 -1.9843534 -1.9843534 -1.9820301 -1.9820301 -1.9814741 -1.9814741 -1.9784874 -1.9784874 -1.9782183 -1.9782183 -1.9770588 -1.9770588 -1.9760946 -1.9760946 -1.9745204 -1.9745204 -1.9731045 -1.9731045 -0.2544465 -0.2544465 -0.1479772 -0.1479772 0.3310546 0.3310546 0.3433156 0.3433156 0.4693383 0.4693383 0.4702905 0.4702905 0.5384033 0.5384033 0.5397598 0.5397598 0.6067273 0.6067273 0.6787986 0.6787986 0.7668080 0.7668080 0.8012662 0.8012662 0.9640714 0.9640714 1.1596670 1.1596670 1.2928552 1.2928552 1.3697916 1.3697916 1.4404954 1.4404954 1.5041227 1.5041227 1.6345216 1.6345216 1.8299519 1.8299519 1.8542394 1.8542394 1.9066523 1.9066523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25826 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250829 -5.7250829 -3.2468820 -3.2468820 -3.2394738 -3.2394738 -3.2140295 -3.2140295 -1.9861028 -1.9861028 -1.9843554 -1.9843554 -1.9820319 -1.9820319 -1.9814680 -1.9814680 -1.9784897 -1.9784897 -1.9782199 -1.9782199 -1.9770584 -1.9770584 -1.9760926 -1.9760926 -1.9745203 -1.9745203 -1.9731041 -1.9731041 -0.2541775 -0.2541775 -0.1476517 -0.1476517 0.3311688 0.3311688 0.3430046 0.3430046 0.4690530 0.4690530 0.4701900 0.4701900 0.5381948 0.5381948 0.5398420 0.5398420 0.6066944 0.6066944 0.6785718 0.6785718 0.7667563 0.7667563 0.8014497 0.8014497 0.9640800 0.9640800 1.1593613 1.1593613 1.2921227 1.2921227 1.3693567 1.3693567 1.4403911 1.4403911 1.5037085 1.5037085 1.6339389 1.6339389 1.8306297 1.8306297 1.8550934 1.8550934 1.9061366 1.9061366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25881 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250823 -5.7250823 -3.2468893 -3.2468893 -3.2394730 -3.2394730 -3.2140289 -3.2140289 -1.9860984 -1.9860984 -1.9843573 -1.9843573 -1.9820336 -1.9820336 -1.9814618 -1.9814618 -1.9784919 -1.9784919 -1.9782216 -1.9782216 -1.9770580 -1.9770580 -1.9760905 -1.9760905 -1.9745202 -1.9745202 -1.9731037 -1.9731037 -0.2539081 -0.2539081 -0.1473256 -0.1473256 0.3312819 0.3312819 0.3426920 0.3426920 0.4687667 0.4687667 0.4700888 0.4700888 0.5379880 0.5379880 0.5399245 0.5399245 0.6066617 0.6066617 0.6783465 0.6783465 0.7667061 0.7667061 0.8016352 0.8016352 0.9640878 0.9640878 1.1590550 1.1590550 1.2913898 1.2913898 1.3689234 1.3689234 1.4402789 1.4402789 1.5033039 1.5033039 1.6333579 1.6333579 1.8312863 1.8312863 1.8559671 1.8559671 1.9056154 1.9056154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 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 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 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 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25936 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250818 -5.7250818 -3.2468971 -3.2468971 -3.2394728 -3.2394728 -3.2140298 -3.2140298 -1.9861007 -1.9861007 -1.9843610 -1.9843610 -1.9820370 -1.9820370 -1.9814628 -1.9814628 -1.9784986 -1.9784986 -1.9782259 -1.9782259 -1.9770829 -1.9770829 -1.9760915 -1.9760915 -1.9745398 -1.9745398 -1.9731097 -1.9731097 -0.2536384 -0.2536384 -0.1469990 -0.1469990 0.3313921 0.3313921 0.3423771 0.3423771 0.4684790 0.4684790 0.4699859 0.4699859 0.5377829 0.5377829 0.5400025 0.5400025 0.6066222 0.6066222 0.6781168 0.6781168 0.7666563 0.7666563 0.8018221 0.8018221 0.9640942 0.9640942 1.1587478 1.1587478 1.2906562 1.2906562 1.3684911 1.3684911 1.4401582 1.4401582 1.5029065 1.5029065 1.6327776 1.6327776 1.8319199 1.8319199 1.8568578 1.8568578 1.9050864 1.9050864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.25991 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250813 -5.7250813 -3.2469044 -3.2469044 -3.2394720 -3.2394720 -3.2140291 -3.2140291 -1.9860963 -1.9860963 -1.9843629 -1.9843629 -1.9820387 -1.9820387 -1.9814566 -1.9814566 -1.9785008 -1.9785008 -1.9782276 -1.9782276 -1.9770825 -1.9770825 -1.9760894 -1.9760894 -1.9745398 -1.9745398 -1.9731093 -1.9731093 -0.2533682 -0.2533682 -0.1466719 -0.1466719 0.3315028 0.3315028 0.3420612 0.3420612 0.4681905 0.4681905 0.4698833 0.4698833 0.5375796 0.5375796 0.5400856 0.5400856 0.6065901 0.6065901 0.6778944 0.6778944 0.7666091 0.7666091 0.8020116 0.8020116 0.9641006 0.9641006 1.1584404 1.1584404 1.2899227 1.2899227 1.3680607 1.3680607 1.4400297 1.4400297 1.5025215 1.5025215 1.6321999 1.6321999 1.8325364 1.8325364 1.8577681 1.8577681 1.9045545 1.9045545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26046 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250807 -5.7250807 -3.2469117 -3.2469117 -3.2394712 -3.2394712 -3.2140285 -3.2140285 -1.9860919 -1.9860919 -1.9843649 -1.9843649 -1.9820405 -1.9820405 -1.9814504 -1.9814504 -1.9785031 -1.9785031 -1.9782292 -1.9782292 -1.9770821 -1.9770821 -1.9760873 -1.9760873 -1.9745397 -1.9745397 -1.9731090 -1.9731090 -0.2530977 -0.2530977 -0.1463442 -0.1463442 0.3316124 0.3316124 0.3417437 0.3417437 0.4679011 0.4679011 0.4697799 0.4697799 0.5373781 0.5373781 0.5401690 0.5401690 0.6065582 0.6065582 0.6776735 0.6776735 0.7665634 0.7665634 0.8022032 0.8022032 0.9641064 0.9641064 1.1581325 1.1581325 1.2891888 1.2891888 1.3676318 1.3676318 1.4398929 1.4398929 1.5021466 1.5021466 1.6316239 1.6316239 1.8331342 1.8331342 1.8586953 1.8586953 1.9040175 1.9040175 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)) : 0.060 5333.558 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 0.26101 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250802 -5.7250802 -3.2469198 -3.2469198 -3.2394704 -3.2394704 -3.2140280 -3.2140280 -1.9860896 -1.9860896 -1.9843890 -1.9843890 -1.9820423 -1.9820423 -1.9814680 -1.9814680 -1.9785154 -1.9785154 -1.9782692 -1.9782692 -1.9770870 -1.9770870 -1.9760855 -1.9760855 -1.9745399 -1.9745399 -1.9731137 -1.9731137 -0.2528269 -0.2528269 -0.1460160 -0.1460160 0.3317207 0.3317207 0.3414215 0.3414215 0.4676067 0.4676067 0.4696757 0.4696757 0.5371783 0.5371783 0.5402527 0.5402527 0.6065221 0.6065221 0.6774527 0.6774527 0.7665190 0.7665190 0.8023927 0.8023927 0.9641102 0.9641102 1.1578238 1.1578238 1.2884486 1.2884486 1.3672012 1.3672012 1.4397464 1.4397464 1.5017780 1.5017780 1.6310423 1.6310423 1.8337105 1.8337105 1.8596362 1.8596362 1.9034695 1.9034695 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 0.26156 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250796 -5.7250796 -3.2469271 -3.2469271 -3.2394696 -3.2394696 -3.2140273 -3.2140273 -1.9860852 -1.9860852 -1.9843910 -1.9843910 -1.9820441 -1.9820441 -1.9814618 -1.9814618 -1.9785176 -1.9785176 -1.9782709 -1.9782709 -1.9770866 -1.9770866 -1.9760835 -1.9760835 -1.9745398 -1.9745398 -1.9731133 -1.9731133 -0.2525556 -0.2525556 -0.1456872 -0.1456872 0.3318278 0.3318278 0.3411007 0.3411007 0.4673153 0.4673153 0.4695709 0.4695709 0.5369804 0.5369804 0.5403367 0.5403367 0.6064907 0.6064907 0.6772349 0.6772349 0.7664763 0.7664763 0.8025882 0.8025882 0.9641144 0.9641144 1.1575149 1.1575149 1.2877143 1.2877143 1.3667752 1.3667752 1.4395922 1.4395922 1.5014237 1.5014237 1.6304697 1.6304697 1.8342735 1.8342735 1.8605943 1.8605943 1.9029227 1.9029227 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)) : 0.130 3282.190 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 0.26211 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250790 -5.7250790 -3.2469344 -3.2469344 -3.2394688 -3.2394688 -3.2140267 -3.2140267 -1.9860808 -1.9860808 -1.9843930 -1.9843930 -1.9820458 -1.9820458 -1.9814557 -1.9814557 -1.9785199 -1.9785199 -1.9782727 -1.9782727 -1.9770863 -1.9770863 -1.9760814 -1.9760814 -1.9745397 -1.9745397 -1.9731130 -1.9731130 -0.2522840 -0.2522840 -0.1453579 -0.1453579 0.3319337 0.3319337 0.3407783 0.3407783 0.4670231 0.4670231 0.4694653 0.4694653 0.5367843 0.5367843 0.5404209 0.5404209 0.6064596 0.6064596 0.6770185 0.6770185 0.7664350 0.7664350 0.8027857 0.8027857 0.9641179 0.9641179 1.1572055 1.1572055 1.2869798 1.2869798 1.3663505 1.3663505 1.4394293 1.4394293 1.5010799 1.5010799 1.6298988 1.6298988 1.8348206 1.8348206 1.8615662 1.8615662 1.9023712 1.9023712 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 0.26267 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250784 -5.7250784 -3.2469417 -3.2469417 -3.2394681 -3.2394681 -3.2140260 -3.2140260 -1.9860764 -1.9860764 -1.9843950 -1.9843950 -1.9820476 -1.9820476 -1.9814495 -1.9814495 -1.9785221 -1.9785221 -1.9782744 -1.9782744 -1.9770859 -1.9770859 -1.9760793 -1.9760793 -1.9745397 -1.9745397 -1.9731126 -1.9731126 -0.2520120 -0.2520120 -0.1450280 -0.1450280 0.3320383 0.3320383 0.3404542 0.3404542 0.4667299 0.4667299 0.4693590 0.4693590 0.5365901 0.5365901 0.5405055 0.5405055 0.6064288 0.6064288 0.6768037 0.6768037 0.7663951 0.7663951 0.8029851 0.8029851 0.9641207 0.9641207 1.1568957 1.1568957 1.2862451 1.2862451 1.3659273 1.3659273 1.4392573 1.4392573 1.5007467 1.5007467 1.6293297 1.6293297 1.8353526 1.8353526 1.8625509 1.8625509 1.9018153 1.9018153 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26322 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250779 -5.7250779 -3.2469490 -3.2469490 -3.2394673 -3.2394673 -3.2140254 -3.2140254 -1.9860720 -1.9860720 -1.9843970 -1.9843970 -1.9820494 -1.9820494 -1.9814434 -1.9814434 -1.9785244 -1.9785244 -1.9782761 -1.9782761 -1.9770855 -1.9770855 -1.9760772 -1.9760772 -1.9745396 -1.9745396 -1.9731123 -1.9731123 -0.2517397 -0.2517397 -0.1446977 -0.1446977 0.3321416 0.3321416 0.3401285 0.3401285 0.4664359 0.4664359 0.4692519 0.4692519 0.5363978 0.5363978 0.5405903 0.5405903 0.6063982 0.6063982 0.6765905 0.6765905 0.7663566 0.7663566 0.8031864 0.8031864 0.9641227 0.9641227 1.1565855 1.1565855 1.2855102 1.2855102 1.3655055 1.3655055 1.4390762 1.4390762 1.5004243 1.5004243 1.6287623 1.6287623 1.8358706 1.8358706 1.8635475 1.8635475 1.9012549 1.9012549 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26377 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250773 -5.7250773 -3.2469563 -3.2469563 -3.2394665 -3.2394665 -3.2140247 -3.2140247 -1.9860676 -1.9860676 -1.9843990 -1.9843990 -1.9820511 -1.9820511 -1.9814372 -1.9814372 -1.9785266 -1.9785266 -1.9782778 -1.9782778 -1.9770851 -1.9770851 -1.9760751 -1.9760751 -1.9745395 -1.9745395 -1.9731119 -1.9731119 -0.2514670 -0.2514670 -0.1443668 -0.1443668 0.3322436 0.3322436 0.3398013 0.3398013 0.4661410 0.4661410 0.4691441 0.4691441 0.5362073 0.5362073 0.5406754 0.5406754 0.6063679 0.6063679 0.6763788 0.6763788 0.7663196 0.7663196 0.8033896 0.8033896 0.9641239 0.9641239 1.1562749 1.1562749 1.2847753 1.2847753 1.3650850 1.3650850 1.4388859 1.4388859 1.5001128 1.5001128 1.6281968 1.6281968 1.8363753 1.8363753 1.8645549 1.8645549 1.9006903 1.9006903 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26432 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250767 -5.7250767 -3.2469636 -3.2469636 -3.2394657 -3.2394657 -3.2140241 -3.2140241 -1.9860632 -1.9860632 -1.9844010 -1.9844010 -1.9820529 -1.9820529 -1.9814311 -1.9814311 -1.9785288 -1.9785288 -1.9782795 -1.9782795 -1.9770847 -1.9770847 -1.9760731 -1.9760731 -1.9745394 -1.9745394 -1.9731116 -1.9731116 -0.2511939 -0.2511939 -0.1440353 -0.1440353 0.3323443 0.3323443 0.3394724 0.3394724 0.4658454 0.4658454 0.4690355 0.4690355 0.5360187 0.5360187 0.5407607 0.5407607 0.6063379 0.6063379 0.6761686 0.6761686 0.7662839 0.7662839 0.8035947 0.8035947 0.9641243 0.9641243 1.1559638 1.1559638 1.2840402 1.2840402 1.3646659 1.3646659 1.4386862 1.4386862 1.4998122 1.4998122 1.6276330 1.6276330 1.8368676 1.8368676 1.8655722 1.8655722 1.9001215 1.9001215 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26487 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250762 -5.7250762 -3.2469709 -3.2469709 -3.2394649 -3.2394649 -3.2140234 -3.2140234 -1.9860588 -1.9860588 -1.9844030 -1.9844030 -1.9820547 -1.9820547 -1.9814249 -1.9814249 -1.9785311 -1.9785311 -1.9782812 -1.9782812 -1.9770844 -1.9770844 -1.9760710 -1.9760710 -1.9745394 -1.9745394 -1.9731112 -1.9731112 -0.2509204 -0.2509204 -0.1437033 -0.1437033 0.3324436 0.3324436 0.3391419 0.3391419 0.4655489 0.4655489 0.4689262 0.4689262 0.5358319 0.5358319 0.5408464 0.5408464 0.6063082 0.6063082 0.6759601 0.6759601 0.7662495 0.7662495 0.8038017 0.8038017 0.9641239 0.9641239 1.1556525 1.1556525 1.2833051 1.2833051 1.3642482 1.3642482 1.4384771 1.4384771 1.4995226 1.4995226 1.6270710 1.6270710 1.8373484 1.8373484 1.8665985 1.8665985 1.8995487 1.8995487 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 0.26542 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250756 -5.7250756 -3.2469782 -3.2469782 -3.2394641 -3.2394641 -3.2140228 -3.2140228 -1.9860544 -1.9860544 -1.9844050 -1.9844050 -1.9820565 -1.9820565 -1.9814187 -1.9814187 -1.9785333 -1.9785333 -1.9782829 -1.9782829 -1.9770840 -1.9770840 -1.9760689 -1.9760689 -1.9745393 -1.9745393 -1.9731109 -1.9731109 -0.2506467 -0.2506467 -0.1433708 -0.1433708 0.3325415 0.3325415 0.3388098 0.3388098 0.4652518 0.4652518 0.4688160 0.4688160 0.5356471 0.5356471 0.5409322 0.5409322 0.6062788 0.6062788 0.6757531 0.6757531 0.7662165 0.7662165 0.8040105 0.8040105 0.9641227 0.9641227 1.1553408 1.1553408 1.2825699 1.2825699 1.3638317 1.3638317 1.4382585 1.4382585 1.4992442 1.4992442 1.6265108 1.6265108 1.8378184 1.8378184 1.8676328 1.8676328 1.8989719 1.8989719 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 0.26597 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250750 -5.7250750 -3.2469855 -3.2469855 -3.2394633 -3.2394633 -3.2140221 -3.2140221 -1.9860500 -1.9860500 -1.9844070 -1.9844070 -1.9820583 -1.9820583 -1.9814126 -1.9814126 -1.9785355 -1.9785355 -1.9782846 -1.9782846 -1.9770836 -1.9770836 -1.9760668 -1.9760668 -1.9745392 -1.9745392 -1.9731105 -1.9731105 -0.2503725 -0.2503725 -0.1430378 -0.1430378 0.3326380 0.3326380 0.3384762 0.3384762 0.4649539 0.4649539 0.4687052 0.4687052 0.5354642 0.5354642 0.5410183 0.5410183 0.6062497 0.6062497 0.6755477 0.6755477 0.7661849 0.7661849 0.8042212 0.8042212 0.9641207 0.9641207 1.1550287 1.1550287 1.2818347 1.2818347 1.3634166 1.3634166 1.4380302 1.4380302 1.4989770 1.4989770 1.6259525 1.6259525 1.8382783 1.8382783 1.8686744 1.8686744 1.8983913 1.8983913 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 0.26652 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250745 -5.7250745 -3.2469928 -3.2469928 -3.2394625 -3.2394625 -3.2140215 -3.2140215 -1.9860457 -1.9860457 -1.9844090 -1.9844090 -1.9820601 -1.9820601 -1.9814064 -1.9814064 -1.9785378 -1.9785378 -1.9782863 -1.9782863 -1.9770832 -1.9770832 -1.9760647 -1.9760647 -1.9745391 -1.9745391 -1.9731101 -1.9731101 -0.2500980 -0.2500980 -0.1427043 -0.1427043 0.3327331 0.3327331 0.3381409 0.3381409 0.4646554 0.4646554 0.4685935 0.4685935 0.5352833 0.5352833 0.5411047 0.5411047 0.6062208 0.6062208 0.6753440 0.6753440 0.7661546 0.7661546 0.8044336 0.8044336 0.9641179 0.9641179 1.1547164 1.1547164 1.2810994 1.2810994 1.3630028 1.3630028 1.4377922 1.4377922 1.4987210 1.4987210 1.6253960 1.6253960 1.8387290 1.8387290 1.8697225 1.8697225 1.8978070 1.8978070 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)) : 0.060 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 0.26707 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250739 -5.7250739 -3.2470001 -3.2470001 -3.2394617 -3.2394617 -3.2140208 -3.2140208 -1.9860413 -1.9860413 -1.9844110 -1.9844110 -1.9820618 -1.9820618 -1.9814003 -1.9814003 -1.9785400 -1.9785400 -1.9782880 -1.9782880 -1.9770828 -1.9770828 -1.9760626 -1.9760626 -1.9745390 -1.9745390 -1.9731098 -1.9731098 -0.2498232 -0.2498232 -0.1423702 -0.1423702 0.3328267 0.3328267 0.3378041 0.3378041 0.4643563 0.4643563 0.4684811 0.4684811 0.5351042 0.5351042 0.5411913 0.5411913 0.6061923 0.6061923 0.6751418 0.6751418 0.7661256 0.7661256 0.8046479 0.8046479 0.9641143 0.9641143 1.1544038 1.1544038 1.2803642 1.2803642 1.3625902 1.3625902 1.4375446 1.4375446 1.4984764 1.4984764 1.6248414 1.6248414 1.8391709 1.8391709 1.8707762 1.8707762 1.8972191 1.8972191 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 0.26762 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250733 -5.7250733 -3.2470074 -3.2470074 -3.2394610 -3.2394610 -3.2140201 -3.2140201 -1.9860369 -1.9860369 -1.9844130 -1.9844130 -1.9820636 -1.9820636 -1.9813941 -1.9813941 -1.9785422 -1.9785422 -1.9782898 -1.9782898 -1.9770824 -1.9770824 -1.9760605 -1.9760605 -1.9745390 -1.9745390 -1.9731094 -1.9731094 -0.2495480 -0.2495480 -0.1420356 -0.1420356 0.3329189 0.3329189 0.3374656 0.3374656 0.4640565 0.4640565 0.4683679 0.4683679 0.5349272 0.5349272 0.5412781 0.5412781 0.6061640 0.6061640 0.6749413 0.6749413 0.7660978 0.7660978 0.8048639 0.8048639 0.9641098 0.9641098 1.1540910 1.1540910 1.2796290 1.2796290 1.3621789 1.3621789 1.4372871 1.4372871 1.4982431 1.4982431 1.6242886 1.6242886 1.8396049 1.8396049 1.8718348 1.8718348 1.8966277 1.8966277 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 0.26817 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250728 -5.7250728 -3.2470147 -3.2470147 -3.2394602 -3.2394602 -3.2140195 -3.2140195 -1.9860325 -1.9860325 -1.9844150 -1.9844150 -1.9820654 -1.9820654 -1.9813879 -1.9813879 -1.9785444 -1.9785444 -1.9782915 -1.9782915 -1.9770821 -1.9770821 -1.9760584 -1.9760584 -1.9745389 -1.9745389 -1.9731091 -1.9731091 -0.2492725 -0.2492725 -0.1417005 -0.1417005 0.3330096 0.3330096 0.3371256 0.3371256 0.4637562 0.4637562 0.4682539 0.4682539 0.5347520 0.5347520 0.5413651 0.5413651 0.6061361 0.6061361 0.6747423 0.6747423 0.7660714 0.7660714 0.8050818 0.8050818 0.9641044 0.9641044 1.1537779 1.1537779 1.2788939 1.2788939 1.3617688 1.3617688 1.4370198 1.4370198 1.4980212 1.4980212 1.6237378 1.6237378 1.8400313 1.8400313 1.8728978 1.8728978 1.8960328 1.8960328 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 0.26872 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250722 -5.7250722 -3.2470219 -3.2470219 -3.2394594 -3.2394594 -3.2140188 -3.2140188 -1.9860282 -1.9860282 -1.9844170 -1.9844170 -1.9820672 -1.9820672 -1.9813817 -1.9813817 -1.9785467 -1.9785467 -1.9782932 -1.9782932 -1.9770817 -1.9770817 -1.9760563 -1.9760563 -1.9745388 -1.9745388 -1.9731087 -1.9731087 -0.2489966 -0.2489966 -0.1413649 -0.1413649 0.3330987 0.3330987 0.3367841 0.3367841 0.4634554 0.4634554 0.4681391 0.4681391 0.5345789 0.5345789 0.5414524 0.5414524 0.6061085 0.6061085 0.6745450 0.6745450 0.7660462 0.7660462 0.8053013 0.8053013 0.9640982 0.9640982 1.1534646 1.1534646 1.2781589 1.2781589 1.3613600 1.3613600 1.4367428 1.4367428 1.4978106 1.4978106 1.6231889 1.6231889 1.8404508 1.8404508 1.8739644 1.8739644 1.8954346 1.8954346 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 0.26927 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250716 -5.7250716 -3.2470292 -3.2470292 -3.2394586 -3.2394586 -3.2140182 -3.2140182 -1.9860238 -1.9860238 -1.9844190 -1.9844190 -1.9820690 -1.9820690 -1.9813756 -1.9813756 -1.9785489 -1.9785489 -1.9782949 -1.9782949 -1.9770813 -1.9770813 -1.9760542 -1.9760542 -1.9745387 -1.9745387 -1.9731083 -1.9731083 -0.2487204 -0.2487204 -0.1410287 -0.1410287 0.3331864 0.3331864 0.3364409 0.3364409 0.4631540 0.4631540 0.4680236 0.4680236 0.5344077 0.5344077 0.5415398 0.5415398 0.6060812 0.6060812 0.6743494 0.6743494 0.7660223 0.7660223 0.8055226 0.8055226 0.9640911 0.9640911 1.1531512 1.1531512 1.2774239 1.2774239 1.3609524 1.3609524 1.4364559 1.4364559 1.4976114 1.4976114 1.6226419 1.6226419 1.8408639 1.8408639 1.8750339 1.8750339 1.8948332 1.8948332 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 0.26982 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250710 -5.7250710 -3.2470365 -3.2470365 -3.2394578 -3.2394578 -3.2140175 -3.2140175 -1.9860194 -1.9860194 -1.9844210 -1.9844210 -1.9820708 -1.9820708 -1.9813694 -1.9813694 -1.9785511 -1.9785511 -1.9782966 -1.9782966 -1.9770809 -1.9770809 -1.9760521 -1.9760521 -1.9745386 -1.9745386 -1.9731080 -1.9731080 -0.2484438 -0.2484438 -0.1406920 -0.1406920 0.3332724 0.3332724 0.3360963 0.3360963 0.4628522 0.4628522 0.4679073 0.4679073 0.5342385 0.5342385 0.5416275 0.5416275 0.6060542 0.6060542 0.6741553 0.6741553 0.7659996 0.7659996 0.8057456 0.8057456 0.9640832 0.9640832 1.1528375 1.1528375 1.2766891 1.2766891 1.3605459 1.3605459 1.4361592 1.4361592 1.4974236 1.4974236 1.6220968 1.6220968 1.8412711 1.8412711 1.8761060 1.8761060 1.8942285 1.8942285 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27037 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250705 -5.7250705 -3.2470438 -3.2470438 -3.2394570 -3.2394570 -3.2140169 -3.2140169 -1.9860151 -1.9860151 -1.9844230 -1.9844230 -1.9820726 -1.9820726 -1.9813632 -1.9813632 -1.9785533 -1.9785533 -1.9782982 -1.9782982 -1.9770805 -1.9770805 -1.9760501 -1.9760501 -1.9745386 -1.9745386 -1.9731076 -1.9731076 -0.2481669 -0.2481669 -0.1403549 -0.1403549 0.3333569 0.3333569 0.3357500 0.3357500 0.4625500 0.4625500 0.4677902 0.4677902 0.5340713 0.5340713 0.5417154 0.5417154 0.6060275 0.6060275 0.6739629 0.6739629 0.7659782 0.7659782 0.8059704 0.8059704 0.9640743 0.9640743 1.1525238 1.1525238 1.2759544 1.2759544 1.3601407 1.3601407 1.4358527 1.4358527 1.4972470 1.4972470 1.6215537 1.6215537 1.8416727 1.8416727 1.8771799 1.8771799 1.8936208 1.8936208 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)) : 0.120 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 0.27093 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250699 -5.7250699 -3.2470510 -3.2470510 -3.2394562 -3.2394562 -3.2140162 -3.2140162 -1.9860107 -1.9860107 -1.9844249 -1.9844249 -1.9820744 -1.9820744 -1.9813571 -1.9813571 -1.9785555 -1.9785555 -1.9782999 -1.9782999 -1.9770801 -1.9770801 -1.9760480 -1.9760480 -1.9745385 -1.9745385 -1.9731072 -1.9731072 -0.2478897 -0.2478897 -0.1400172 -0.1400172 0.3334398 0.3334398 0.3354022 0.3354022 0.4622474 0.4622474 0.4676723 0.4676723 0.5339061 0.5339061 0.5418035 0.5418035 0.6060011 0.6060011 0.6737722 0.6737722 0.7659580 0.7659580 0.8061968 0.8061968 0.9640646 0.9640646 1.1522099 1.1522099 1.2752199 1.2752199 1.3597366 1.3597366 1.4355364 1.4355364 1.4970818 1.4970818 1.6210125 1.6210125 1.8420692 1.8420692 1.8782552 1.8782552 1.8930101 1.8930101 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27148 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250693 -5.7250693 -3.2470583 -3.2470583 -3.2394554 -3.2394554 -3.2140156 -3.2140156 -1.9860064 -1.9860064 -1.9844269 -1.9844269 -1.9820762 -1.9820762 -1.9813509 -1.9813509 -1.9785577 -1.9785577 -1.9783016 -1.9783016 -1.9770797 -1.9770797 -1.9760459 -1.9760459 -1.9745384 -1.9745384 -1.9731069 -1.9731069 -0.2476121 -0.2476121 -0.1396790 -0.1396790 0.3335211 0.3335211 0.3350529 0.3350529 0.4619444 0.4619444 0.4675536 0.4675536 0.5337429 0.5337429 0.5418918 0.5418918 0.6059751 0.6059751 0.6735831 0.6735831 0.7659389 0.7659389 0.8064249 0.8064249 0.9640539 0.9640539 1.1518959 1.1518959 1.2744856 1.2744856 1.3593336 1.3593336 1.4352104 1.4352104 1.4969279 1.4969279 1.6204734 1.6204734 1.8424610 1.8424610 1.8793313 1.8793313 1.8923964 1.8923964 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 0.27203 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250688 -5.7250688 -3.2470655 -3.2470655 -3.2394547 -3.2394547 -3.2140149 -3.2140149 -1.9860020 -1.9860020 -1.9844289 -1.9844289 -1.9820780 -1.9820780 -1.9813447 -1.9813447 -1.9785599 -1.9785599 -1.9783033 -1.9783033 -1.9770794 -1.9770794 -1.9760438 -1.9760438 -1.9745383 -1.9745383 -1.9731065 -1.9731065 -0.2473342 -0.2473342 -0.1393403 -0.1393403 0.3336007 0.3336007 0.3347020 0.3347020 0.4616411 0.4616411 0.4674342 0.4674342 0.5335818 0.5335818 0.5419802 0.5419802 0.6059494 0.6059494 0.6733957 0.6733957 0.7659211 0.7659211 0.8066546 0.8066546 0.9640423 0.9640423 1.1515818 1.1515818 1.2737514 1.2737514 1.3589318 1.3589318 1.4348747 1.4348747 1.4967851 1.4967851 1.6199362 1.6199362 1.8428483 1.8428483 1.8804079 1.8804079 1.8917799 1.8917799 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27258 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250682 -5.7250682 -3.2470728 -3.2470728 -3.2394539 -3.2394539 -3.2140143 -3.2140143 -1.9859977 -1.9859977 -1.9844309 -1.9844309 -1.9820798 -1.9820798 -1.9813385 -1.9813385 -1.9785621 -1.9785621 -1.9783050 -1.9783050 -1.9770790 -1.9770790 -1.9760417 -1.9760417 -1.9745382 -1.9745382 -1.9731061 -1.9731061 -0.2470560 -0.2470560 -0.1390011 -0.1390011 0.3336786 0.3336786 0.3343496 0.3343496 0.4613375 0.4613375 0.4673140 0.4673140 0.5334226 0.5334226 0.5420689 0.5420689 0.6059240 0.6059240 0.6732099 0.6732099 0.7659045 0.7659045 0.8068860 0.8068860 0.9640298 0.9640298 1.1512677 1.1512677 1.2730175 1.2730175 1.3585311 1.3585311 1.4345294 1.4345294 1.4966534 1.4966534 1.6194011 1.6194011 1.8432316 1.8432316 1.8814845 1.8814845 1.8911606 1.8911606 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 0.27313 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250676 -5.7250676 -3.2470800 -3.2470800 -3.2394531 -3.2394531 -3.2140136 -3.2140136 -1.9859933 -1.9859933 -1.9844329 -1.9844329 -1.9820816 -1.9820816 -1.9813324 -1.9813324 -1.9785643 -1.9785643 -1.9783067 -1.9783067 -1.9770786 -1.9770786 -1.9760396 -1.9760396 -1.9745381 -1.9745381 -1.9731058 -1.9731058 -0.2467774 -0.2467774 -0.1386613 -0.1386613 0.3337548 0.3337548 0.3339957 0.3339957 0.4610337 0.4610337 0.4671930 0.4671930 0.5332654 0.5332654 0.5421577 0.5421577 0.6058990 0.6058990 0.6730258 0.6730258 0.7658890 0.7658890 0.8071190 0.8071190 0.9640163 0.9640163 1.1509536 1.1509536 1.2722838 1.2722838 1.3581315 1.3581315 1.4341746 1.4341746 1.4965328 1.4965328 1.6188680 1.6188680 1.8436112 1.8436112 1.8825607 1.8825607 1.8905386 1.8905386 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 0.27368 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250671 -5.7250671 -3.2470873 -3.2470873 -3.2394523 -3.2394523 -3.2140130 -3.2140130 -1.9859890 -1.9859890 -1.9844348 -1.9844348 -1.9820834 -1.9820834 -1.9813262 -1.9813262 -1.9785665 -1.9785665 -1.9783084 -1.9783084 -1.9770782 -1.9770782 -1.9760374 -1.9760374 -1.9745381 -1.9745381 -1.9731054 -1.9731054 -0.2464986 -0.2464986 -0.1383211 -0.1383211 0.3336403 0.3336403 0.3338293 0.3338293 0.4607297 0.4607297 0.4670712 0.4670712 0.5331103 0.5331103 0.5422467 0.5422467 0.6058743 0.6058743 0.6728433 0.6728433 0.7658747 0.7658747 0.8073536 0.8073536 0.9640019 0.9640019 1.1506395 1.1506395 1.2715504 1.2715504 1.3577330 1.3577330 1.4338103 1.4338103 1.4964232 1.4964232 1.6183369 1.6183369 1.8439872 1.8439872 1.8836360 1.8836360 1.8899139 1.8899139 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 0.27423 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250665 -5.7250665 -3.2470945 -3.2470945 -3.2394515 -3.2394515 -3.2140123 -3.2140123 -1.9859847 -1.9859847 -1.9844368 -1.9844368 -1.9820852 -1.9820852 -1.9813200 -1.9813200 -1.9785687 -1.9785687 -1.9783101 -1.9783101 -1.9770778 -1.9770778 -1.9760353 -1.9760353 -1.9745380 -1.9745380 -1.9731050 -1.9731050 -0.2462194 -0.2462194 -0.1379804 -0.1379804 0.3332834 0.3332834 0.3339020 0.3339020 0.4604255 0.4604255 0.4669487 0.4669487 0.5329572 0.5329572 0.5423359 0.5423359 0.6058499 0.6058499 0.6726625 0.6726625 0.7658615 0.7658615 0.8075898 0.8075898 0.9639865 0.9639865 1.1503253 1.1503253 1.2708173 1.2708173 1.3573355 1.3573355 1.4334367 1.4334367 1.4963243 1.4963243 1.6178078 1.6178078 1.8443600 1.8443600 1.8847101 1.8847101 1.8892866 1.8892866 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 0.27478 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250659 -5.7250659 -3.2471018 -3.2471018 -3.2394507 -3.2394507 -3.2140117 -3.2140117 -1.9859803 -1.9859803 -1.9844388 -1.9844388 -1.9820870 -1.9820870 -1.9813139 -1.9813139 -1.9785709 -1.9785709 -1.9783118 -1.9783118 -1.9770774 -1.9770774 -1.9760332 -1.9760332 -1.9745379 -1.9745379 -1.9731047 -1.9731047 -0.2459398 -0.2459398 -0.1376392 -0.1376392 0.3329249 0.3329249 0.3339730 0.3339730 0.4601211 0.4601211 0.4668254 0.4668254 0.5328062 0.5328062 0.5424252 0.5424252 0.6058259 0.6058259 0.6724834 0.6724834 0.7658495 0.7658495 0.8078276 0.8078276 0.9639701 0.9639701 1.1500113 1.1500113 1.2700844 1.2700844 1.3569391 1.3569391 1.4330538 1.4330538 1.4962363 1.4962363 1.6172809 1.6172809 1.8447298 1.8447298 1.8857827 1.8857827 1.8886569 1.8886569 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27533 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250654 -5.7250654 -3.2471090 -3.2471090 -3.2394500 -3.2394500 -3.2140110 -3.2140110 -1.9859760 -1.9859760 -1.9844407 -1.9844407 -1.9820888 -1.9820888 -1.9813077 -1.9813077 -1.9785731 -1.9785731 -1.9783135 -1.9783135 -1.9770770 -1.9770770 -1.9760311 -1.9760311 -1.9745378 -1.9745378 -1.9731043 -1.9731043 -0.2456600 -0.2456600 -0.1372974 -0.1372974 0.3325650 0.3325650 0.3340421 0.3340421 0.4598167 0.4598167 0.4667013 0.4667013 0.5326571 0.5326571 0.5425147 0.5425147 0.6058022 0.6058022 0.6723060 0.6723060 0.7658386 0.7658386 0.8080669 0.8080669 0.9639528 0.9639528 1.1496973 1.1496973 1.2693519 1.2693519 1.3565437 1.3565437 1.4326618 1.4326618 1.4961588 1.4961588 1.6167560 1.6167560 1.8450968 1.8450968 1.8868534 1.8868534 1.8880246 1.8880246 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 0.27588 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250648 -5.7250648 -3.2471162 -3.2471162 -3.2394492 -3.2394492 -3.2140104 -3.2140104 -1.9859717 -1.9859717 -1.9844427 -1.9844427 -1.9820906 -1.9820906 -1.9813015 -1.9813015 -1.9785753 -1.9785753 -1.9783151 -1.9783151 -1.9770767 -1.9770767 -1.9760290 -1.9760290 -1.9745377 -1.9745377 -1.9731039 -1.9731039 -0.2453798 -0.2453798 -0.1369552 -0.1369552 0.3322035 0.3322035 0.3341094 0.3341094 0.4595122 0.4595122 0.4665764 0.4665764 0.5325101 0.5325101 0.5426044 0.5426044 0.6057789 0.6057789 0.6721302 0.6721302 0.7658288 0.7658288 0.8083078 0.8083078 0.9639344 0.9639344 1.1493833 1.1493833 1.2686197 1.2686197 1.3561493 1.3561493 1.4322608 1.4322608 1.4960919 1.4960919 1.6162332 1.6162332 1.8454613 1.8454613 1.8873900 1.8873900 1.8879219 1.8879219 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 0.27643 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250642 -5.7250642 -3.2471235 -3.2471235 -3.2394484 -3.2394484 -3.2140097 -3.2140097 -1.9859674 -1.9859674 -1.9844447 -1.9844447 -1.9820924 -1.9820924 -1.9812954 -1.9812954 -1.9785775 -1.9785775 -1.9783168 -1.9783168 -1.9770763 -1.9770763 -1.9760269 -1.9760269 -1.9745376 -1.9745376 -1.9731036 -1.9731036 -0.2450994 -0.2450994 -0.1366125 -0.1366125 0.3318406 0.3318406 0.3341749 0.3341749 0.4592077 0.4592077 0.4664508 0.4664508 0.5323652 0.5323652 0.5426941 0.5426941 0.6057559 0.6057559 0.6719561 0.6719561 0.7658201 0.7658201 0.8085503 0.8085503 0.9639151 0.9639151 1.1490695 1.1490695 1.2678878 1.2678878 1.3557559 1.3557559 1.4318508 1.4318508 1.4960353 1.4960353 1.6157126 1.6157126 1.8458233 1.8458233 1.8867530 1.8867530 1.8889879 1.8889879 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 0.27698 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250637 -5.7250637 -3.2471307 -3.2471307 -3.2394476 -3.2394476 -3.2140091 -3.2140091 -1.9859631 -1.9859631 -1.9844466 -1.9844466 -1.9820942 -1.9820942 -1.9812892 -1.9812892 -1.9785797 -1.9785797 -1.9783185 -1.9783185 -1.9770759 -1.9770759 -1.9760248 -1.9760248 -1.9745375 -1.9745375 -1.9731032 -1.9731032 -0.2448186 -0.2448186 -0.1362693 -0.1362693 0.3314762 0.3314762 0.3342385 0.3342385 0.4589032 0.4589032 0.4663244 0.4663244 0.5322223 0.5322223 0.5427841 0.5427841 0.6057333 0.6057333 0.6717837 0.6717837 0.7658125 0.7658125 0.8087942 0.8087942 0.9638947 0.9638947 1.1487559 1.1487559 1.2671564 1.2671564 1.3553635 1.3553635 1.4314321 1.4314321 1.4959890 1.4959890 1.6151940 1.6151940 1.8461831 1.8461831 1.8861138 1.8861138 1.8900510 1.8900510 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 0.27753 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250631 -5.7250631 -3.2471379 -3.2471379 -3.2394468 -3.2394468 -3.2140084 -3.2140084 -1.9859588 -1.9859588 -1.9844486 -1.9844486 -1.9820960 -1.9820960 -1.9812831 -1.9812831 -1.9785819 -1.9785819 -1.9783202 -1.9783202 -1.9770755 -1.9770755 -1.9760227 -1.9760227 -1.9745374 -1.9745374 -1.9731028 -1.9731028 -0.2445375 -0.2445375 -0.1359256 -0.1359256 0.3311103 0.3311103 0.3343002 0.3343002 0.4585988 0.4585988 0.4661973 0.4661973 0.5320814 0.5320814 0.5428741 0.5428741 0.6057111 0.6057111 0.6716129 0.6716129 0.7658060 0.7658060 0.8090397 0.8090397 0.9638733 0.9638733 1.1484423 1.1484423 1.2664252 1.2664252 1.3549720 1.3549720 1.4310048 1.4310048 1.4959528 1.4959528 1.6146776 1.6146776 1.8465409 1.8465409 1.8854723 1.8854723 1.8911110 1.8911110 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 0.27808 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250626 -5.7250626 -3.2471451 -3.2471451 -3.2394460 -3.2394460 -3.2140078 -3.2140078 -1.9859545 -1.9859545 -1.9844505 -1.9844505 -1.9820978 -1.9820978 -1.9812769 -1.9812769 -1.9785841 -1.9785841 -1.9783218 -1.9783218 -1.9770751 -1.9770751 -1.9760206 -1.9760206 -1.9745373 -1.9745373 -1.9731024 -1.9731024 -0.2442561 -0.2442561 -0.1355814 -0.1355814 0.3307430 0.3307430 0.3343599 0.3343599 0.4582944 0.4582944 0.4660694 0.4660694 0.5319426 0.5319426 0.5429643 0.5429643 0.6056892 0.6056892 0.6714439 0.6714439 0.7658006 0.7658006 0.8092866 0.8092866 0.9638509 0.9638509 1.1481290 1.1481290 1.2656945 1.2656945 1.3545815 1.3545815 1.4305690 1.4305690 1.4959265 1.4959265 1.6141633 1.6141633 1.8468967 1.8468967 1.8848287 1.8848287 1.8921677 1.8921677 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 0.27863 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250620 -5.7250620 -3.2471523 -3.2471523 -3.2394453 -3.2394453 -3.2140071 -3.2140071 -1.9859502 -1.9859502 -1.9844525 -1.9844525 -1.9820996 -1.9820996 -1.9812707 -1.9812707 -1.9785862 -1.9785862 -1.9783235 -1.9783235 -1.9770747 -1.9770747 -1.9760185 -1.9760185 -1.9745373 -1.9745373 -1.9731021 -1.9731021 -0.2439744 -0.2439744 -0.1352367 -0.1352367 0.3303742 0.3303742 0.3344177 0.3344177 0.4579902 0.4579902 0.4659408 0.4659408 0.5318058 0.5318058 0.5430547 0.5430547 0.6056676 0.6056676 0.6712765 0.6712765 0.7657963 0.7657963 0.8095350 0.8095350 0.9638274 0.9638274 1.1478159 1.1478159 1.2649642 1.2649642 1.3541919 1.3541919 1.4301249 1.4301249 1.4959100 1.4959100 1.6136513 1.6136513 1.8472508 1.8472508 1.8841829 1.8841829 1.8932207 1.8932207 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27919 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250614 -5.7250614 -3.2471595 -3.2471595 -3.2394445 -3.2394445 -3.2140065 -3.2140065 -1.9859459 -1.9859459 -1.9844544 -1.9844544 -1.9821015 -1.9821015 -1.9812646 -1.9812646 -1.9785884 -1.9785884 -1.9783252 -1.9783252 -1.9770743 -1.9770743 -1.9760164 -1.9760164 -1.9745372 -1.9745372 -1.9731017 -1.9731017 -0.2436924 -0.2436924 -0.1348915 -0.1348915 0.3300039 0.3300039 0.3344735 0.3344735 0.4576862 0.4576862 0.4658115 0.4658115 0.5316710 0.5316710 0.5431451 0.5431451 0.6056465 0.6056465 0.6711108 0.6711108 0.7657930 0.7657930 0.8097849 0.8097849 0.9638029 0.9638029 1.1475030 1.1475030 1.2642344 1.2642344 1.3538032 1.3538032 1.4296725 1.4296725 1.4959031 1.4959031 1.6131413 1.6131413 1.8476032 1.8476032 1.8835351 1.8835351 1.8942698 1.8942698 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.27974 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250609 -5.7250609 -3.2471667 -3.2471667 -3.2394437 -3.2394437 -3.2140058 -3.2140058 -1.9859416 -1.9859416 -1.9844564 -1.9844564 -1.9821033 -1.9821033 -1.9812584 -1.9812584 -1.9785906 -1.9785906 -1.9783269 -1.9783269 -1.9770739 -1.9770739 -1.9760143 -1.9760143 -1.9745371 -1.9745371 -1.9731013 -1.9731013 -0.2434101 -0.2434101 -0.1345459 -0.1345459 0.3296322 0.3296322 0.3345273 0.3345273 0.4573824 0.4573824 0.4656814 0.4656814 0.5315383 0.5315383 0.5432357 0.5432357 0.6056257 0.6056257 0.6709468 0.6709468 0.7657907 0.7657907 0.8100362 0.8100362 0.9637773 0.9637773 1.1471904 1.1471904 1.2635049 1.2635049 1.3534154 1.3534154 1.4292122 1.4292122 1.4959057 1.4959057 1.6126336 1.6126336 1.8479541 1.8479541 1.8828853 1.8828853 1.8953147 1.8953147 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)) : 0.010 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 0.28029 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250603 -5.7250603 -3.2471739 -3.2471739 -3.2394429 -3.2394429 -3.2140052 -3.2140052 -1.9859373 -1.9859373 -1.9844583 -1.9844583 -1.9821051 -1.9821051 -1.9812523 -1.9812523 -1.9785928 -1.9785928 -1.9783285 -1.9783285 -1.9770735 -1.9770735 -1.9760122 -1.9760122 -1.9745370 -1.9745370 -1.9731010 -1.9731010 -0.2431275 -0.2431275 -0.1341998 -0.1341998 0.3292591 0.3292591 0.3345791 0.3345791 0.4570789 0.4570789 0.4655505 0.4655505 0.5314076 0.5314076 0.5433264 0.5433264 0.6056053 0.6056053 0.6707844 0.6707844 0.7657895 0.7657895 0.8102890 0.8102890 0.9637506 0.9637506 1.1468780 1.1468780 1.2627760 1.2627760 1.3530284 1.3530284 1.4287440 1.4287440 1.4959177 1.4959177 1.6121281 1.6121281 1.8483035 1.8483035 1.8822335 1.8822335 1.8963553 1.8963553 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 0.28084 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250597 -5.7250597 -3.2471811 -3.2471811 -3.2394421 -3.2394421 -3.2140045 -3.2140045 -1.9859330 -1.9859330 -1.9844603 -1.9844603 -1.9821069 -1.9821069 -1.9812461 -1.9812461 -1.9785949 -1.9785949 -1.9783302 -1.9783302 -1.9770732 -1.9770732 -1.9760100 -1.9760100 -1.9745369 -1.9745369 -1.9731006 -1.9731006 -0.2428446 -0.2428446 -0.1338532 -0.1338532 0.3288845 0.3288845 0.3346287 0.3346287 0.4567756 0.4567756 0.4654190 0.4654190 0.5312790 0.5312790 0.5434172 0.5434172 0.6055852 0.6055852 0.6706237 0.6706237 0.7657893 0.7657893 0.8105432 0.8105432 0.9637228 0.9637228 1.1465660 1.1465660 1.2620475 1.2620475 1.3526423 1.3526423 1.4282681 1.4282681 1.4959387 1.4959387 1.6116248 1.6116248 1.8486517 1.8486517 1.8815797 1.8815797 1.8973912 1.8973912 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 0.28139 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250592 -5.7250592 -3.2471883 -3.2471883 -3.2394414 -3.2394414 -3.2140039 -3.2140039 -1.9859287 -1.9859287 -1.9844622 -1.9844622 -1.9821087 -1.9821087 -1.9812400 -1.9812400 -1.9785971 -1.9785971 -1.9783319 -1.9783319 -1.9770728 -1.9770728 -1.9760079 -1.9760079 -1.9745368 -1.9745368 -1.9731002 -1.9731002 -0.2425614 -0.2425614 -0.1335061 -0.1335061 0.3285086 0.3285086 0.3346763 0.3346763 0.4564727 0.4564727 0.4652867 0.4652867 0.5311524 0.5311524 0.5435081 0.5435081 0.6055656 0.6055656 0.6704648 0.6704648 0.7657901 0.7657901 0.8107988 0.8107988 0.9636939 0.9636939 1.1462542 1.1462542 1.2613195 1.2613195 1.3522571 1.3522571 1.4277847 1.4277847 1.4959688 1.4959688 1.6111237 1.6111237 1.8489986 1.8489986 1.8809242 1.8809242 1.8984222 1.8984222 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28194 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250586 -5.7250586 -3.2471955 -3.2471955 -3.2394406 -3.2394406 -3.2140033 -3.2140033 -1.9859245 -1.9859245 -1.9844641 -1.9844641 -1.9821105 -1.9821105 -1.9812339 -1.9812339 -1.9785993 -1.9785993 -1.9783335 -1.9783335 -1.9770724 -1.9770724 -1.9760058 -1.9760058 -1.9745367 -1.9745367 -1.9730998 -1.9730998 -0.2422779 -0.2422779 -0.1331585 -0.1331585 0.3281312 0.3281312 0.3347218 0.3347218 0.4561702 0.4561702 0.4651537 0.4651537 0.5310278 0.5310278 0.5435991 0.5435991 0.6055463 0.6055463 0.6703074 0.6703074 0.7657920 0.7657920 0.8110557 0.8110557 0.9636639 0.9636639 1.1459429 1.1459429 1.2605920 1.2605920 1.3518727 1.3518727 1.4272939 1.4272939 1.4960076 1.4960076 1.6106249 1.6106249 1.8493444 1.8493444 1.8802667 1.8802667 1.8994482 1.8994482 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)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 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 0.28249 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250581 -5.7250581 -3.2472026 -3.2472026 -3.2394398 -3.2394398 -3.2140026 -3.2140026 -1.9859202 -1.9859202 -1.9844661 -1.9844661 -1.9821123 -1.9821123 -1.9812277 -1.9812277 -1.9786014 -1.9786014 -1.9783352 -1.9783352 -1.9770720 -1.9770720 -1.9760037 -1.9760037 -1.9745366 -1.9745366 -1.9730994 -1.9730994 -0.2419941 -0.2419941 -0.1328105 -0.1328105 0.3277524 0.3277524 0.3347651 0.3347651 0.4558680 0.4558680 0.4650200 0.4650200 0.5309052 0.5309052 0.5436902 0.5436902 0.6055274 0.6055274 0.6701518 0.6701518 0.7657948 0.7657948 0.8113141 0.8113141 0.9636328 0.9636328 1.1456319 1.1456319 1.2598650 1.2598650 1.3514891 1.3514891 1.4267959 1.4267959 1.4960551 1.4960551 1.6101283 1.6101283 1.8496891 1.8496891 1.8796075 1.8796075 1.9004689 1.9004689 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)) : 0.140 3047.748 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 0.28304 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250575 -5.7250575 -3.2472098 -3.2472098 -3.2394390 -3.2394390 -3.2140020 -3.2140020 -1.9859159 -1.9859159 -1.9844680 -1.9844680 -1.9821141 -1.9821141 -1.9812216 -1.9812216 -1.9786036 -1.9786036 -1.9783368 -1.9783368 -1.9770716 -1.9770716 -1.9760016 -1.9760016 -1.9745365 -1.9745365 -1.9730991 -1.9730991 -0.2417100 -0.2417100 -0.1324619 -0.1324619 0.3273722 0.3273722 0.3348063 0.3348063 0.4555664 0.4555664 0.4648856 0.4648856 0.5307847 0.5307847 0.5437814 0.5437814 0.6055089 0.6055089 0.6699978 0.6699978 0.7657987 0.7657987 0.8115738 0.8115738 0.9636005 0.9636005 1.1453213 1.1453213 1.2591386 1.2591386 1.3511062 1.3511062 1.4262909 1.4262909 1.4961110 1.4961110 1.6096341 1.6096341 1.8500328 1.8500328 1.8789466 1.8789466 1.9014842 1.9014842 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)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 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 0.28359 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250569 -5.7250569 -3.2472170 -3.2472170 -3.2394383 -3.2394383 -3.2140013 -3.2140013 -1.9859117 -1.9859117 -1.9844699 -1.9844699 -1.9821159 -1.9821159 -1.9812155 -1.9812155 -1.9786058 -1.9786058 -1.9783385 -1.9783385 -1.9770712 -1.9770712 -1.9759995 -1.9759995 -1.9745364 -1.9745364 -1.9730987 -1.9730987 -0.2414257 -0.2414257 -0.1321130 -0.1321130 0.3269906 0.3269906 0.3348452 0.3348452 0.4552652 0.4552652 0.4647505 0.4647505 0.5306662 0.5306662 0.5438727 0.5438727 0.6054907 0.6054907 0.6698455 0.6698455 0.7658035 0.7658035 0.8118349 0.8118349 0.9635671 0.9635671 1.1450111 1.1450111 1.2584127 1.2584127 1.3507242 1.3507242 1.4257790 1.4257790 1.4961753 1.4961753 1.6091420 1.6091420 1.8503756 1.8503756 1.8782840 1.8782840 1.9024937 1.9024937 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 0.28414 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250564 -5.7250564 -3.2472241 -3.2472241 -3.2394375 -3.2394375 -3.2140007 -3.2140007 -1.9859074 -1.9859074 -1.9844718 -1.9844718 -1.9821177 -1.9821177 -1.9812093 -1.9812093 -1.9786079 -1.9786079 -1.9783402 -1.9783402 -1.9770708 -1.9770708 -1.9759974 -1.9759974 -1.9745363 -1.9745363 -1.9730983 -1.9730983 -0.2411410 -0.2411410 -0.1317635 -0.1317635 0.3266077 0.3266077 0.3348819 0.3348819 0.4549646 0.4549646 0.4646148 0.4646148 0.5305497 0.5305497 0.5439640 0.5439640 0.6054730 0.6054730 0.6696949 0.6696949 0.7658093 0.7658093 0.8120973 0.8120973 0.9635326 0.9635326 1.1447014 1.1447014 1.2576874 1.2576874 1.3503429 1.3503429 1.4252605 1.4252605 1.4962476 1.4962476 1.6086523 1.6086523 1.8507176 1.8507176 1.8776197 1.8776197 1.9034973 1.9034973 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 0.28469 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250558 -5.7250558 -3.2472313 -3.2472313 -3.2394367 -3.2394367 -3.2140000 -3.2140000 -1.9859032 -1.9859032 -1.9844738 -1.9844738 -1.9821195 -1.9821195 -1.9812032 -1.9812032 -1.9786101 -1.9786101 -1.9783418 -1.9783418 -1.9770704 -1.9770704 -1.9759953 -1.9759953 -1.9745362 -1.9745362 -1.9730979 -1.9730979 -0.2408561 -0.2408561 -0.1314136 -0.1314136 0.3262233 0.3262233 0.3349164 0.3349164 0.4546645 0.4546645 0.4644783 0.4644783 0.5304352 0.5304352 0.5440554 0.5440554 0.6054556 0.6054556 0.6695459 0.6695459 0.7658161 0.7658161 0.8123610 0.8123610 0.9634969 0.9634969 1.1443922 1.1443922 1.2569626 1.2569626 1.3499623 1.3499623 1.4247354 1.4247354 1.4963279 1.4963279 1.6081649 1.6081649 1.8510587 1.8510587 1.8769538 1.8769538 1.9044948 1.9044948 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 0.28524 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250553 -5.7250553 -3.2472384 -3.2472384 -3.2394359 -3.2394359 -3.2139994 -3.2139994 -1.9858989 -1.9858989 -1.9844757 -1.9844757 -1.9821213 -1.9821213 -1.9811971 -1.9811971 -1.9786122 -1.9786122 -1.9783435 -1.9783435 -1.9770700 -1.9770700 -1.9759931 -1.9759931 -1.9745361 -1.9745361 -1.9730976 -1.9730976 -0.2405709 -0.2405709 -0.1310632 -0.1310632 0.3258376 0.3258376 0.3349486 0.3349486 0.4543651 0.4543651 0.4643412 0.4643412 0.5303226 0.5303226 0.5441469 0.5441469 0.6054387 0.6054387 0.6693986 0.6693986 0.7658238 0.7658238 0.8126260 0.8126260 0.9634600 0.9634600 1.1440834 1.1440834 1.2562385 1.2562385 1.3495824 1.3495824 1.4242040 1.4242040 1.4964160 1.4964160 1.6076798 1.6076798 1.8513991 1.8513991 1.8762863 1.8762863 1.9054861 1.9054861 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 0.28579 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250547 -5.7250547 -3.2472456 -3.2472456 -3.2394352 -3.2394352 -3.2139988 -3.2139988 -1.9858947 -1.9858947 -1.9844776 -1.9844776 -1.9821231 -1.9821231 -1.9811910 -1.9811910 -1.9786144 -1.9786144 -1.9783451 -1.9783451 -1.9770697 -1.9770697 -1.9759910 -1.9759910 -1.9745360 -1.9745360 -1.9730972 -1.9730972 -0.2402855 -0.2402855 -0.1307124 -0.1307124 0.3254506 0.3254506 0.3349784 0.3349784 0.4540664 0.4540664 0.4642034 0.4642034 0.5302121 0.5302121 0.5442385 0.5442385 0.6054221 0.6054221 0.6692530 0.6692530 0.7658325 0.7658325 0.8128924 0.8128924 0.9634219 0.9634219 1.1437752 1.1437752 1.2555150 1.2555150 1.3492032 1.3492032 1.4236664 1.4236664 1.4965116 1.4965116 1.6071971 1.6071971 1.8517388 1.8517388 1.8756173 1.8756173 1.9064708 1.9064708 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 0.28634 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250541 -5.7250541 -3.2472527 -3.2472527 -3.2394344 -3.2394344 -3.2139981 -3.2139981 -1.9858905 -1.9858905 -1.9844795 -1.9844795 -1.9821249 -1.9821249 -1.9811849 -1.9811849 -1.9786165 -1.9786165 -1.9783468 -1.9783468 -1.9770693 -1.9770693 -1.9759889 -1.9759889 -1.9745359 -1.9745359 -1.9730968 -1.9730968 -0.2399997 -0.2399997 -0.1303611 -0.1303611 0.3250622 0.3250622 0.3350059 0.3350059 0.4537683 0.4537683 0.4640650 0.4640650 0.5301036 0.5301036 0.5443302 0.5443302 0.6054060 0.6054060 0.6691090 0.6691090 0.7658422 0.7658422 0.8131600 0.8131600 0.9633826 0.9633826 1.1434676 1.1434676 1.2547920 1.2547920 1.3488248 1.3488248 1.4231227 1.4231227 1.4966147 1.4966147 1.6067167 1.6067167 1.8520778 1.8520778 1.8749469 1.8749469 1.9074490 1.9074490 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 0.28689 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250536 -5.7250536 -3.2472598 -3.2472598 -3.2394336 -3.2394336 -3.2139975 -3.2139975 -1.9858863 -1.9858863 -1.9844814 -1.9844814 -1.9821267 -1.9821267 -1.9811787 -1.9811787 -1.9786186 -1.9786186 -1.9783484 -1.9783484 -1.9770689 -1.9770689 -1.9759868 -1.9759868 -1.9745358 -1.9745358 -1.9730964 -1.9730964 -0.2397137 -0.2397137 -0.1300093 -0.1300093 0.3246725 0.3246725 0.3350311 0.3350311 0.4534710 0.4534710 0.4639259 0.4639259 0.5299971 0.5299971 0.5444218 0.5444218 0.6053902 0.6053902 0.6689667 0.6689667 0.7658527 0.7658527 0.8134289 0.8134289 0.9633421 0.9633421 1.1431605 1.1431605 1.2540698 1.2540698 1.3484469 1.3484469 1.4225733 1.4225733 1.4967251 1.4967251 1.6062386 1.6062386 1.8524162 1.8524162 1.8742749 1.8742749 1.9084202 1.9084202 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 0.28744 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250530 -5.7250530 -3.2472669 -3.2472669 -3.2394328 -3.2394328 -3.2139968 -3.2139968 -1.9858820 -1.9858820 -1.9844833 -1.9844833 -1.9821285 -1.9821285 -1.9811726 -1.9811726 -1.9786208 -1.9786208 -1.9783501 -1.9783501 -1.9770685 -1.9770685 -1.9759847 -1.9759847 -1.9745357 -1.9745357 -1.9730960 -1.9730960 -0.2394275 -0.2394275 -0.1296571 -0.1296571 0.3242814 0.3242814 0.3350538 0.3350538 0.4531745 0.4531745 0.4637862 0.4637862 0.5298925 0.5298925 0.5445136 0.5445136 0.6053749 0.6053749 0.6688260 0.6688260 0.7658642 0.7658642 0.8136990 0.8136990 0.9633003 0.9633003 1.1428540 1.1428540 1.2533481 1.2533481 1.3480698 1.3480698 1.4220181 1.4220181 1.4968426 1.4968426 1.6057630 1.6057630 1.8527541 1.8527541 1.8736015 1.8736015 1.9093845 1.9093845 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)) : 0.110 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 0.28800 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250525 -5.7250525 -3.2472741 -3.2472741 -3.2394321 -3.2394321 -3.2139962 -3.2139962 -1.9858778 -1.9858778 -1.9844852 -1.9844852 -1.9821302 -1.9821302 -1.9811665 -1.9811665 -1.9786229 -1.9786229 -1.9783517 -1.9783517 -1.9770681 -1.9770681 -1.9759826 -1.9759826 -1.9745356 -1.9745356 -1.9730957 -1.9730957 -0.2391409 -0.2391409 -0.1293044 -0.1293044 0.3238890 0.3238890 0.3350741 0.3350741 0.4528788 0.4528788 0.4636459 0.4636459 0.5297899 0.5297899 0.5446054 0.5446054 0.6053599 0.6053599 0.6686870 0.6686870 0.7658767 0.7658767 0.8139704 0.8139704 0.9632574 0.9632574 1.1425481 1.1425481 1.2526271 1.2526271 1.3476932 1.3476932 1.4214574 1.4214574 1.4969670 1.4969670 1.6052897 1.6052897 1.8530914 1.8530914 1.8729268 1.8729268 1.9103416 1.9103416 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 0.28855 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250519 -5.7250519 -3.2472812 -3.2472812 -3.2394313 -3.2394313 -3.2139955 -3.2139955 -1.9858736 -1.9858736 -1.9844871 -1.9844871 -1.9821320 -1.9821320 -1.9811604 -1.9811604 -1.9786250 -1.9786250 -1.9783533 -1.9783533 -1.9770677 -1.9770677 -1.9759804 -1.9759804 -1.9745355 -1.9745355 -1.9730953 -1.9730953 -0.2388541 -0.2388541 -0.1289513 -0.1289513 0.3234953 0.3234953 0.3350920 0.3350920 0.4525840 0.4525840 0.4635049 0.4635049 0.5296892 0.5296892 0.5446972 0.5446972 0.6053454 0.6053454 0.6685496 0.6685496 0.7658900 0.7658900 0.8142430 0.8142430 0.9632132 0.9632132 1.1422429 1.1422429 1.2519068 1.2519068 1.3473173 1.3473173 1.4208914 1.4208914 1.4970982 1.4970982 1.6048188 1.6048188 1.8534281 1.8534281 1.8722507 1.8722507 1.9112913 1.9112913 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)) : 0.110 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 0.28910 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250514 -5.7250514 -3.2472883 -3.2472883 -3.2394305 -3.2394305 -3.2139949 -3.2139949 -1.9858694 -1.9858694 -1.9844890 -1.9844890 -1.9821338 -1.9821338 -1.9811544 -1.9811544 -1.9786272 -1.9786272 -1.9783550 -1.9783550 -1.9770673 -1.9770673 -1.9759783 -1.9759783 -1.9745354 -1.9745354 -1.9730949 -1.9730949 -0.2385671 -0.2385671 -0.1285977 -0.1285977 0.3231003 0.3231003 0.3351073 0.3351073 0.4522901 0.4522901 0.4633633 0.4633633 0.5295905 0.5295905 0.5447891 0.5447891 0.6053313 0.6053313 0.6684138 0.6684138 0.7659043 0.7659043 0.8145168 0.8145168 0.9631677 0.9631677 1.1419383 1.1419383 1.2511872 1.2511872 1.3469420 1.3469420 1.4203201 1.4203201 1.4972360 1.4972360 1.6043503 1.6043503 1.8537645 1.8537645 1.8715732 1.8715732 1.9122335 1.9122335 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 0.28965 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250508 -5.7250508 -3.2472954 -3.2472954 -3.2394298 -3.2394298 -3.2139943 -3.2139943 -1.9858652 -1.9858652 -1.9844909 -1.9844909 -1.9821356 -1.9821356 -1.9811483 -1.9811483 -1.9786293 -1.9786293 -1.9783566 -1.9783566 -1.9770669 -1.9770669 -1.9759762 -1.9759762 -1.9745353 -1.9745353 -1.9730945 -1.9730945 -0.2382797 -0.2382797 -0.1282436 -0.1282436 0.3227040 0.3227040 0.3351202 0.3351202 0.4519972 0.4519972 0.4632212 0.4632212 0.5294937 0.5294937 0.5448811 0.5448811 0.6053176 0.6053176 0.6682797 0.6682797 0.7659194 0.7659194 0.8147918 0.8147918 0.9631210 0.9631210 1.1416344 1.1416344 1.2504683 1.2504683 1.3465672 1.3465672 1.4197438 1.4197438 1.4973803 1.4973803 1.6038843 1.6038843 1.8541003 1.8541003 1.8708945 1.8708945 1.9131680 1.9131680 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 0.29020 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250503 -5.7250503 -3.2473025 -3.2473025 -3.2394290 -3.2394290 -3.2139936 -3.2139936 -1.9858610 -1.9858610 -1.9844928 -1.9844928 -1.9821374 -1.9821374 -1.9811422 -1.9811422 -1.9786314 -1.9786314 -1.9783582 -1.9783582 -1.9770665 -1.9770665 -1.9759741 -1.9759741 -1.9745352 -1.9745352 -1.9730941 -1.9730941 -0.2379922 -0.2379922 -0.1278892 -0.1278892 0.3223065 0.3223065 0.3351305 0.3351305 0.4517053 0.4517053 0.4630784 0.4630784 0.5293989 0.5293989 0.5449730 0.5449730 0.6053043 0.6053043 0.6681473 0.6681473 0.7659355 0.7659355 0.8150681 0.8150681 0.9630730 0.9630730 1.1413313 1.1413313 1.2497501 1.2497501 1.3461930 1.3461930 1.4191625 1.4191625 1.4975309 1.4975309 1.6034206 1.6034206 1.8544357 1.8544357 1.8702146 1.8702146 1.9140947 1.9140947 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 0.29075 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250497 -5.7250497 -3.2473096 -3.2473096 -3.2394282 -3.2394282 -3.2139930 -3.2139930 -1.9858568 -1.9858568 -1.9844947 -1.9844947 -1.9821392 -1.9821392 -1.9811361 -1.9811361 -1.9786335 -1.9786335 -1.9783599 -1.9783599 -1.9770661 -1.9770661 -1.9759720 -1.9759720 -1.9745351 -1.9745351 -1.9730937 -1.9730937 -0.2377043 -0.2377043 -0.1275342 -0.1275342 0.3219076 0.3219076 0.3351383 0.3351383 0.4514144 0.4514144 0.4629351 0.4629351 0.5293059 0.5293059 0.5450650 0.5450650 0.6052914 0.6052914 0.6680164 0.6680164 0.7659525 0.7659525 0.8153455 0.8153455 0.9630237 0.9630237 1.1410289 1.1410289 1.2490326 1.2490326 1.3458194 1.3458194 1.4185765 1.4185765 1.4976877 1.4976877 1.6029594 1.6029594 1.8547707 1.8547707 1.8695334 1.8695334 1.9150133 1.9150133 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 0.29130 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250491 -5.7250491 -3.2473166 -3.2473166 -3.2394274 -3.2394274 -3.2139924 -3.2139924 -1.9858527 -1.9858527 -1.9844966 -1.9844966 -1.9821410 -1.9821410 -1.9811300 -1.9811300 -1.9786357 -1.9786357 -1.9783615 -1.9783615 -1.9770657 -1.9770657 -1.9759699 -1.9759699 -1.9745350 -1.9745350 -1.9730934 -1.9730934 -0.2374163 -0.2374163 -0.1271789 -0.1271789 0.3215075 0.3215075 0.3351434 0.3351434 0.4511246 0.4511246 0.4627912 0.4627912 0.5292149 0.5292149 0.5451570 0.5451570 0.6052790 0.6052790 0.6678872 0.6678872 0.7659703 0.7659703 0.8156240 0.8156240 0.9629731 0.9629731 1.1407273 1.1407273 1.2483158 1.2483158 1.3454463 1.3454463 1.4179859 1.4179859 1.4978505 1.4978505 1.6025007 1.6025007 1.8551053 1.8551053 1.8688510 1.8688510 1.9159238 1.9159238 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 0.29185 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250486 -5.7250486 -3.2473237 -3.2473237 -3.2394267 -3.2394267 -3.2139917 -3.2139917 -1.9858485 -1.9858485 -1.9844985 -1.9844985 -1.9821428 -1.9821428 -1.9811240 -1.9811240 -1.9786378 -1.9786378 -1.9783631 -1.9783631 -1.9770653 -1.9770653 -1.9759677 -1.9759677 -1.9745349 -1.9745349 -1.9730930 -1.9730930 -0.2371280 -0.2371280 -0.1268231 -0.1268231 0.3211061 0.3211061 0.3351459 0.3351459 0.4508360 0.4508360 0.4626467 0.4626467 0.5291258 0.5291258 0.5452490 0.5452490 0.6052669 0.6052669 0.6677596 0.6677596 0.7659890 0.7659890 0.8159038 0.8159038 0.9629212 0.9629212 1.1404265 1.1404265 1.2475998 1.2475998 1.3450737 1.3450737 1.4173908 1.4173908 1.4980191 1.4980191 1.6020444 1.6020444 1.8554395 1.8554395 1.8681675 1.8681675 1.9168259 1.9168259 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 0.29240 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250480 -5.7250480 -3.2473308 -3.2473308 -3.2394259 -3.2394259 -3.2139911 -3.2139911 -1.9858443 -1.9858443 -1.9845003 -1.9845003 -1.9821445 -1.9821445 -1.9811179 -1.9811179 -1.9786399 -1.9786399 -1.9783648 -1.9783648 -1.9770650 -1.9770650 -1.9759656 -1.9759656 -1.9745348 -1.9745348 -1.9730926 -1.9730926 -0.2368394 -0.2368394 -0.1264668 -0.1264668 0.3207035 0.3207035 0.3351458 0.3351458 0.4505485 0.4505485 0.4625017 0.4625017 0.5290386 0.5290386 0.5453411 0.5453411 0.6052553 0.6052553 0.6676337 0.6676337 0.7660086 0.7660086 0.8161846 0.8161846 0.9628679 0.9628679 1.1401265 1.1401265 1.2468846 1.2468846 1.3447015 1.3447015 1.4167914 1.4167914 1.4981935 1.4981935 1.6015907 1.6015907 1.8557734 1.8557734 1.8674828 1.8674828 1.9177196 1.9177196 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 0.29295 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250475 -5.7250475 -3.2473384 -3.2473384 -3.2394252 -3.2394252 -3.2139905 -3.2139905 -1.9858543 -1.9858543 -1.9845397 -1.9845397 -1.9821679 -1.9821679 -1.9811362 -1.9811362 -1.9786582 -1.9786582 -1.9783804 -1.9783804 -1.9770706 -1.9770706 -1.9759702 -1.9759702 -1.9745394 -1.9745394 -1.9730946 -1.9730946 -0.2365506 -0.2365506 -0.1261103 -0.1261103 0.3202994 0.3202994 0.3351427 0.3351427 0.4502619 0.4502619 0.4623543 0.4623543 0.5289521 0.5289521 0.5454330 0.5454330 0.6052439 0.6052439 0.6675050 0.6675050 0.7660286 0.7660286 0.8164628 0.8164628 0.9628130 0.9628130 1.1398265 1.1398265 1.2461695 1.2461695 1.3443281 1.3443281 1.4161785 1.4161785 1.4983728 1.4983728 1.6011303 1.6011303 1.8561042 1.8561042 1.8667920 1.8667920 1.9186045 1.9186045 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) : 0.0 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 0.29350 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250470 -5.7250470 -3.2473454 -3.2473454 -3.2394245 -3.2394245 -3.2139899 -3.2139899 -1.9858501 -1.9858501 -1.9845416 -1.9845416 -1.9821698 -1.9821698 -1.9811301 -1.9811301 -1.9786603 -1.9786603 -1.9783820 -1.9783820 -1.9770702 -1.9770702 -1.9759681 -1.9759681 -1.9745393 -1.9745393 -1.9730942 -1.9730942 -0.2362615 -0.2362615 -0.1257532 -0.1257532 0.3198943 0.3198943 0.3351372 0.3351372 0.4499769 0.4499769 0.4622082 0.4622082 0.5288686 0.5288686 0.5455250 0.5455250 0.6052332 0.6052332 0.6673822 0.6673822 0.7660499 0.7660499 0.8167459 0.8167459 0.9627570 0.9627570 1.1395282 1.1395282 1.2454558 1.2454558 1.3439569 1.3439569 1.4155708 1.4155708 1.4985582 1.4985582 1.6006815 1.6006815 1.8564373 1.8564373 1.8661052 1.8661052 1.9194808 1.9194808 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 0.29405 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250464 -5.7250464 -3.2473525 -3.2473525 -3.2394237 -3.2394237 -3.2139892 -3.2139892 -1.9858459 -1.9858459 -1.9845436 -1.9845436 -1.9821716 -1.9821716 -1.9811240 -1.9811240 -1.9786625 -1.9786625 -1.9783837 -1.9783837 -1.9770698 -1.9770698 -1.9759660 -1.9759660 -1.9745392 -1.9745392 -1.9730938 -1.9730938 -0.2359723 -0.2359723 -0.1253956 -0.1253956 0.3194880 0.3194880 0.3351289 0.3351289 0.4496931 0.4496931 0.4620616 0.4620616 0.5287869 0.5287869 0.5456171 0.5456171 0.6052228 0.6052228 0.6672610 0.6672610 0.7660721 0.7660721 0.8170301 0.8170301 0.9626998 0.9626998 1.1392308 1.1392308 1.2447429 1.2447429 1.3435862 1.3435862 1.4149591 1.4149591 1.4987490 1.4987490 1.6002353 1.6002353 1.8567702 1.8567702 1.8654174 1.8654174 1.9203481 1.9203481 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 0.29460 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250459 -5.7250459 -3.2473595 -3.2473595 -3.2394229 -3.2394229 -3.2139886 -3.2139886 -1.9858418 -1.9858418 -1.9845456 -1.9845456 -1.9821735 -1.9821735 -1.9811180 -1.9811180 -1.9786646 -1.9786646 -1.9783853 -1.9783853 -1.9770695 -1.9770695 -1.9759639 -1.9759639 -1.9745391 -1.9745391 -1.9730934 -1.9730934 -0.2356827 -0.2356827 -0.1250377 -0.1250377 0.3190805 0.3190805 0.3351179 0.3351179 0.4494107 0.4494107 0.4619145 0.4619145 0.5287071 0.5287071 0.5457092 0.5457092 0.6052130 0.6052130 0.6671414 0.6671414 0.7660951 0.7660951 0.8173154 0.8173154 0.9626412 0.9626412 1.1389343 1.1389343 1.2440308 1.2440308 1.3432159 1.3432159 1.4143437 1.4143437 1.4989450 1.4989450 1.5997915 1.5997915 1.8571027 1.8571027 1.8647285 1.8647285 1.9212064 1.9212064 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 0.29515 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250453 -5.7250453 -3.2473666 -3.2473666 -3.2394222 -3.2394222 -3.2139880 -3.2139880 -1.9858376 -1.9858376 -1.9845475 -1.9845475 -1.9821754 -1.9821754 -1.9811119 -1.9811119 -1.9786667 -1.9786667 -1.9783870 -1.9783870 -1.9770691 -1.9770691 -1.9759618 -1.9759618 -1.9745391 -1.9745391 -1.9730930 -1.9730930 -0.2353930 -0.2353930 -0.1246793 -0.1246793 0.3186718 0.3186718 0.3351040 0.3351040 0.4491297 0.4491297 0.4617669 0.4617669 0.5286291 0.5286291 0.5458013 0.5458013 0.6052035 0.6052035 0.6670234 0.6670234 0.7661189 0.7661189 0.8176017 0.8176017 0.9625812 0.9625812 1.1386388 1.1386388 1.2433195 1.2433195 1.3428460 1.3428460 1.4137246 1.4137246 1.4991461 1.4991461 1.5993503 1.5993503 1.8574348 1.8574348 1.8640387 1.8640387 1.9220555 1.9220555 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 0.29570 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250448 -5.7250448 -3.2473736 -3.2473736 -3.2394214 -3.2394214 -3.2139873 -3.2139873 -1.9858335 -1.9858335 -1.9845495 -1.9845495 -1.9821772 -1.9821772 -1.9811059 -1.9811059 -1.9786689 -1.9786689 -1.9783886 -1.9783886 -1.9770687 -1.9770687 -1.9759597 -1.9759597 -1.9745390 -1.9745390 -1.9730927 -1.9730927 -0.2351030 -0.2351030 -0.1243204 -0.1243204 0.3182619 0.3182619 0.3350874 0.3350874 0.4488501 0.4488501 0.4616188 0.4616188 0.5285530 0.5285530 0.5458933 0.5458933 0.6051945 0.6051945 0.6669070 0.6669070 0.7661436 0.7661436 0.8178892 0.8178892 0.9625198 0.9625198 1.1383442 1.1383442 1.2426091 1.2426091 1.3424765 1.3424765 1.4131019 1.4131019 1.4993521 1.4993521 1.5989116 1.5989116 1.8577667 1.8577667 1.8633479 1.8633479 1.9228953 1.9228953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29626 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250442 -5.7250442 -3.2473806 -3.2473806 -3.2394206 -3.2394206 -3.2139867 -3.2139867 -1.9858293 -1.9858293 -1.9845515 -1.9845515 -1.9821791 -1.9821791 -1.9810999 -1.9810999 -1.9786710 -1.9786710 -1.9783903 -1.9783903 -1.9770684 -1.9770684 -1.9759576 -1.9759576 -1.9745389 -1.9745389 -1.9730923 -1.9730923 -0.2348128 -0.2348128 -0.1239612 -0.1239612 0.3178509 0.3178509 0.3350679 0.3350679 0.4485720 0.4485720 0.4614703 0.4614703 0.5284786 0.5284786 0.5459854 0.5459854 0.6051859 0.6051859 0.6667922 0.6667922 0.7661692 0.7661692 0.8181777 0.8181777 0.9624570 0.9624570 1.1380507 1.1380507 1.2418995 1.2418995 1.3421073 1.3421073 1.4124757 1.4124757 1.4995629 1.4995629 1.5984755 1.5984755 1.8580982 1.8580982 1.8626562 1.8626562 1.9237256 1.9237256 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 0.29681 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250437 -5.7250437 -3.2473876 -3.2473876 -3.2394199 -3.2394199 -3.2139861 -3.2139861 -1.9858252 -1.9858252 -1.9845534 -1.9845534 -1.9821809 -1.9821809 -1.9810938 -1.9810938 -1.9786731 -1.9786731 -1.9783919 -1.9783919 -1.9770680 -1.9770680 -1.9759555 -1.9759555 -1.9745388 -1.9745388 -1.9730919 -1.9730919 -0.2345224 -0.2345224 -0.1236015 -0.1236015 0.3174387 0.3174387 0.3350455 0.3350455 0.4482953 0.4482953 0.4613213 0.4613213 0.5284060 0.5284060 0.5460774 0.5460774 0.6051778 0.6051778 0.6666790 0.6666790 0.7661955 0.7661955 0.8184672 0.8184672 0.9623928 0.9623928 1.1377581 1.1377581 1.2411907 1.2411907 1.3417386 1.3417386 1.4118463 1.4118463 1.4997785 1.4997785 1.5980420 1.5980420 1.8584294 1.8584294 1.8619636 1.8619636 1.9245464 1.9245464 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)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29736 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250431 -5.7250431 -3.2473946 -3.2473946 -3.2394191 -3.2394191 -3.2139854 -3.2139854 -1.9858211 -1.9858211 -1.9845554 -1.9845554 -1.9821827 -1.9821827 -1.9810878 -1.9810878 -1.9786753 -1.9786753 -1.9783935 -1.9783935 -1.9770676 -1.9770676 -1.9759534 -1.9759534 -1.9745387 -1.9745387 -1.9730915 -1.9730915 -0.2342318 -0.2342318 -0.1232415 -0.1232415 0.3170253 0.3170253 0.3350203 0.3350203 0.4480202 0.4480202 0.4611718 0.4611718 0.5283353 0.5283353 0.5461694 0.5461694 0.6051701 0.6051701 0.6665673 0.6665673 0.7662227 0.7662227 0.8187578 0.8187578 0.9623272 0.9623272 1.1374666 1.1374666 1.2404828 1.2404828 1.3413701 1.3413701 1.4112136 1.4112136 1.4999987 1.4999987 1.5976110 1.5976110 1.8587603 1.8587603 1.8612701 1.8612701 1.9253574 1.9253574 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 0.29791 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250426 -5.7250426 -3.2474016 -3.2474016 -3.2394184 -3.2394184 -3.2139848 -3.2139848 -1.9858169 -1.9858169 -1.9845573 -1.9845573 -1.9821846 -1.9821846 -1.9810818 -1.9810818 -1.9786774 -1.9786774 -1.9783952 -1.9783952 -1.9770673 -1.9770673 -1.9759513 -1.9759513 -1.9745386 -1.9745386 -1.9730911 -1.9730911 -0.2339409 -0.2339409 -0.1228810 -0.1228810 0.3166108 0.3166108 0.3349921 0.3349921 0.4477467 0.4477467 0.4610219 0.4610219 0.5282662 0.5282662 0.5462614 0.5462614 0.6051628 0.6051628 0.6664571 0.6664571 0.7662507 0.7662507 0.8190494 0.8190494 0.9622602 0.9622602 1.1371761 1.1371761 1.2397758 1.2397758 1.3410020 1.3410020 1.4105779 1.4105779 1.5002233 1.5002233 1.5971827 1.5971827 1.8590909 1.8590909 1.8605757 1.8605757 1.9261586 1.9261586 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 0.29846 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250420 -5.7250420 -3.2474074 -3.2474074 -3.2394176 -3.2394176 -3.2139841 -3.2139841 -1.9857834 -1.9857834 -1.9845538 -1.9845538 -1.9821856 -1.9821856 -1.9810522 -1.9810522 -1.9786730 -1.9786730 -1.9783967 -1.9783967 -1.9770667 -1.9770667 -1.9759397 -1.9759397 -1.9745381 -1.9745381 -1.9730901 -1.9730901 -0.2336494 -0.2336494 -0.1225200 -0.1225200 0.3161956 0.3161956 0.3349617 0.3349617 0.4474767 0.4474767 0.4608717 0.4608717 0.5281990 0.5281990 0.5463541 0.5463541 0.6051567 0.6051567 0.6663607 0.6663607 0.7662795 0.7662795 0.8193429 0.8193429 0.9621920 0.9621920 1.1368869 1.1368869 1.2390704 1.2390704 1.3406345 1.3406345 1.4099392 1.4099392 1.5004524 1.5004524 1.5967571 1.5967571 1.8594214 1.8594214 1.8598809 1.8598809 1.9269668 1.9269668 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.29901 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250414 -5.7250414 -3.2474144 -3.2474144 -3.2394168 -3.2394168 -3.2139835 -3.2139835 -1.9857794 -1.9857794 -1.9845557 -1.9845557 -1.9821875 -1.9821875 -1.9810462 -1.9810462 -1.9786752 -1.9786752 -1.9783983 -1.9783983 -1.9770663 -1.9770663 -1.9759376 -1.9759376 -1.9745380 -1.9745380 -1.9730898 -1.9730898 -0.2333581 -0.2333581 -0.1221587 -0.1221587 0.3157788 0.3157788 0.3349275 0.3349275 0.4472064 0.4472064 0.4607209 0.4607209 0.5281335 0.5281335 0.5464461 0.5464461 0.6051503 0.6051503 0.6662537 0.6662537 0.7663091 0.7663091 0.8196364 0.8196364 0.9621221 0.9621221 1.1365987 1.1365987 1.2383651 1.2383651 1.3402670 1.3402670 1.4092976 1.4092976 1.5006857 1.5006857 1.5963340 1.5963340 1.8591849 1.8591849 1.8597514 1.8597514 1.9277478 1.9277478 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)) : 0.120 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 0.29956 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250409 -5.7250409 -3.2474214 -3.2474214 -3.2394161 -3.2394161 -3.2139829 -3.2139829 -1.9857754 -1.9857754 -1.9845576 -1.9845576 -1.9821893 -1.9821893 -1.9810403 -1.9810403 -1.9786773 -1.9786773 -1.9783999 -1.9783999 -1.9770659 -1.9770659 -1.9759355 -1.9759355 -1.9745380 -1.9745380 -1.9730894 -1.9730894 -0.2330666 -0.2330666 -0.1217969 -0.1217969 0.3153609 0.3153609 0.3348904 0.3348904 0.4469379 0.4469379 0.4605698 0.4605698 0.5280697 0.5280697 0.5465380 0.5465380 0.6051444 0.6051444 0.6661482 0.6661482 0.7663395 0.7663395 0.8199310 0.8199310 0.9620507 0.9620507 1.1363116 1.1363116 1.2376608 1.2376608 1.3398998 1.3398998 1.4086531 1.4086531 1.5009232 1.5009232 1.5959134 1.5959134 1.8584881 1.8584881 1.8600809 1.8600809 1.9285186 1.9285186 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30011 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250403 -5.7250403 -3.2474283 -3.2474283 -3.2394153 -3.2394153 -3.2139823 -3.2139823 -1.9857714 -1.9857714 -1.9845596 -1.9845596 -1.9821911 -1.9821911 -1.9810344 -1.9810344 -1.9786794 -1.9786794 -1.9784015 -1.9784015 -1.9770656 -1.9770656 -1.9759334 -1.9759334 -1.9745379 -1.9745379 -1.9730890 -1.9730890 -0.2327749 -0.2327749 -0.1214348 -0.1214348 0.3149419 0.3149419 0.3348502 0.3348502 0.4466711 0.4466711 0.4604183 0.4604183 0.5280076 0.5280076 0.5466299 0.5466299 0.6051389 0.6051389 0.6660442 0.6660442 0.7663707 0.7663707 0.8202266 0.8202266 0.9619778 0.9619778 1.1360256 1.1360256 1.2369573 1.2369573 1.3395329 1.3395329 1.4080060 1.4080060 1.5011648 1.5011648 1.5954955 1.5954955 1.8577906 1.8577906 1.8604102 1.8604102 1.9292791 1.9292791 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 0.30066 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250398 -5.7250398 -3.2474353 -3.2474353 -3.2394146 -3.2394146 -3.2139816 -3.2139816 -1.9857674 -1.9857674 -1.9845615 -1.9845615 -1.9821930 -1.9821930 -1.9810284 -1.9810284 -1.9786815 -1.9786815 -1.9784032 -1.9784032 -1.9770652 -1.9770652 -1.9759313 -1.9759313 -1.9745378 -1.9745378 -1.9730886 -1.9730886 -0.2324830 -0.2324830 -0.1210723 -0.1210723 0.3145218 0.3145218 0.3348069 0.3348069 0.4464060 0.4464060 0.4602664 0.4602664 0.5279472 0.5279472 0.5467217 0.5467217 0.6051339 0.6051339 0.6659418 0.6659418 0.7664027 0.7664027 0.8205231 0.8205231 0.9619035 0.9619035 1.1357409 1.1357409 1.2362548 1.2362548 1.3391662 1.3391662 1.4073563 1.4073563 1.5014103 1.5014103 1.5950803 1.5950803 1.8570924 1.8570924 1.8607391 1.8607391 1.9300293 1.9300293 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 0.30121 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250393 -5.7250393 -3.2474423 -3.2474423 -3.2394138 -3.2394138 -3.2139810 -3.2139810 -1.9857634 -1.9857634 -1.9845634 -1.9845634 -1.9821948 -1.9821948 -1.9810225 -1.9810225 -1.9786836 -1.9786836 -1.9784048 -1.9784048 -1.9770648 -1.9770648 -1.9759292 -1.9759292 -1.9745377 -1.9745377 -1.9730882 -1.9730882 -0.2321909 -0.2321909 -0.1207093 -0.1207093 0.3141007 0.3141007 0.3347606 0.3347606 0.4461428 0.4461428 0.4601141 0.4601141 0.5278885 0.5278885 0.5468135 0.5468135 0.6051294 0.6051294 0.6658409 0.6658409 0.7664355 0.7664355 0.8208206 0.8208206 0.9618276 0.9618276 1.1354573 1.1354573 1.2355533 1.2355533 1.3387998 1.3387998 1.4067041 1.4067041 1.5016597 1.5016597 1.5946677 1.5946677 1.8563934 1.8563934 1.8610676 1.8610676 1.9307689 1.9307689 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)) : 0.130 3282.190 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 0.30176 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250387 -5.7250387 -3.2474492 -3.2474492 -3.2394131 -3.2394131 -3.2139804 -3.2139804 -1.9857594 -1.9857594 -1.9845654 -1.9845654 -1.9821966 -1.9821966 -1.9810166 -1.9810166 -1.9786857 -1.9786857 -1.9784064 -1.9784064 -1.9770645 -1.9770645 -1.9759271 -1.9759271 -1.9745376 -1.9745376 -1.9730878 -1.9730878 -0.2318986 -0.2318986 -0.1203460 -0.1203460 0.3136784 0.3136784 0.3347111 0.3347111 0.4458815 0.4458815 0.4599614 0.4599614 0.5278314 0.5278314 0.5469052 0.5469052 0.6051253 0.6051253 0.6657415 0.6657415 0.7664690 0.7664690 0.8211190 0.8211190 0.9617503 0.9617503 1.1351750 1.1351750 1.2348526 1.2348526 1.3384335 1.3384335 1.4060495 1.4060495 1.5019129 1.5019129 1.5942577 1.5942577 1.8556937 1.8556937 1.8613958 1.8613958 1.9314980 1.9314980 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)) : 0.120 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 0.30231 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250382 -5.7250382 -3.2474561 -3.2474561 -3.2394123 -3.2394123 -3.2139798 -3.2139798 -1.9857554 -1.9857554 -1.9845673 -1.9845673 -1.9821984 -1.9821984 -1.9810107 -1.9810107 -1.9786878 -1.9786878 -1.9784080 -1.9784080 -1.9770641 -1.9770641 -1.9759251 -1.9759251 -1.9745375 -1.9745375 -1.9730874 -1.9730874 -0.2316061 -0.2316061 -0.1199823 -0.1199823 0.3132551 0.3132551 0.3346585 0.3346585 0.4456220 0.4456220 0.4598085 0.4598085 0.5277760 0.5277760 0.5469969 0.5469969 0.6051216 0.6051216 0.6656436 0.6656436 0.7665033 0.7665033 0.8214183 0.8214183 0.9616714 0.9616714 1.1348939 1.1348939 1.2341530 1.2341530 1.3380675 1.3380675 1.4053925 1.4053925 1.5021698 1.5021698 1.5938504 1.5938504 1.8549934 1.8549934 1.8617236 1.8617236 1.9322164 1.9322164 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)) : 0.130 3282.190 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 0.30286 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250376 -5.7250376 -3.2474631 -3.2474631 -3.2394116 -3.2394116 -3.2139791 -3.2139791 -1.9857514 -1.9857514 -1.9845692 -1.9845692 -1.9822003 -1.9822003 -1.9810048 -1.9810048 -1.9786899 -1.9786899 -1.9784097 -1.9784097 -1.9770637 -1.9770637 -1.9759230 -1.9759230 -1.9745374 -1.9745374 -1.9730871 -1.9730871 -0.2313135 -0.2313135 -0.1196182 -0.1196182 0.3128308 0.3128308 0.3346028 0.3346028 0.4453645 0.4453645 0.4596552 0.4596552 0.5277222 0.5277222 0.5470885 0.5470885 0.6051184 0.6051184 0.6655472 0.6655472 0.7665385 0.7665385 0.8217186 0.8217186 0.9615910 0.9615910 1.1346141 1.1346141 1.2334543 1.2334543 1.3377017 1.3377017 1.4047333 1.4047333 1.5024303 1.5024303 1.5934458 1.5934458 1.8542925 1.8542925 1.8620510 1.8620510 1.9329241 1.9329241 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)) : 0.120 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 0.30341 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250371 -5.7250371 -3.2474700 -3.2474700 -3.2394108 -3.2394108 -3.2139785 -3.2139785 -1.9857474 -1.9857474 -1.9845711 -1.9845711 -1.9822021 -1.9822021 -1.9809989 -1.9809989 -1.9786920 -1.9786920 -1.9784113 -1.9784113 -1.9770634 -1.9770634 -1.9759209 -1.9759209 -1.9745373 -1.9745373 -1.9730867 -1.9730867 -0.2310206 -0.2310206 -0.1192537 -0.1192537 0.3124054 0.3124054 0.3345439 0.3345439 0.4451090 0.4451090 0.4595015 0.4595015 0.5276701 0.5276701 0.5471800 0.5471800 0.6051157 0.6051157 0.6654523 0.6654523 0.7665743 0.7665743 0.8220197 0.8220197 0.9615091 0.9615091 1.1343356 1.1343356 1.2327565 1.2327565 1.3373360 1.3373360 1.4040720 1.4040720 1.5026944 1.5026944 1.5930439 1.5930439 1.8535909 1.8535909 1.8623780 1.8623780 1.9336209 1.9336209 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)) : 0.130 3282.190 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 0.30396 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250365 -5.7250365 -3.2474769 -3.2474769 -3.2394101 -3.2394101 -3.2139779 -3.2139779 -1.9857435 -1.9857435 -1.9845730 -1.9845730 -1.9822039 -1.9822039 -1.9809931 -1.9809931 -1.9786941 -1.9786941 -1.9784129 -1.9784129 -1.9770630 -1.9770630 -1.9759188 -1.9759188 -1.9745372 -1.9745372 -1.9730863 -1.9730863 -0.2307275 -0.2307275 -0.1188888 -0.1188888 0.3119790 0.3119790 0.3344817 0.3344817 0.4448555 0.4448555 0.4593476 0.4593476 0.5276196 0.5276196 0.5472715 0.5472715 0.6051135 0.6051135 0.6653589 0.6653589 0.7666110 0.7666110 0.8223218 0.8223218 0.9614257 0.9614257 1.1340585 1.1340585 1.2320598 1.2320598 1.3369705 1.3369705 1.4034086 1.4034086 1.5029619 1.5029619 1.5926447 1.5926447 1.8528887 1.8528887 1.8627045 1.8627045 1.9343067 1.9343067 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 0.30452 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250360 -5.7250360 -3.2474838 -3.2474838 -3.2394093 -3.2394093 -3.2139773 -3.2139773 -1.9857395 -1.9857395 -1.9845749 -1.9845749 -1.9822057 -1.9822057 -1.9809872 -1.9809872 -1.9786962 -1.9786962 -1.9784145 -1.9784145 -1.9770626 -1.9770626 -1.9759167 -1.9759167 -1.9745371 -1.9745371 -1.9730859 -1.9730859 -0.2304343 -0.2304343 -0.1185235 -0.1185235 0.3115516 0.3115516 0.3344163 0.3344163 0.4446040 0.4446040 0.4591934 0.4591934 0.5275706 0.5275706 0.5473630 0.5473630 0.6051117 0.6051117 0.6652669 0.6652669 0.7666484 0.7666484 0.8226247 0.8226247 0.9613407 0.9613407 1.1337827 1.1337827 1.2313640 1.2313640 1.3366051 1.3366051 1.4027432 1.4027432 1.5032327 1.5032327 1.5922482 1.5922482 1.8521859 1.8521859 1.8630307 1.8630307 1.9349816 1.9349816 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 0.30507 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250355 -5.7250355 -3.2474907 -3.2474907 -3.2394086 -3.2394086 -3.2139767 -3.2139767 -1.9857356 -1.9857356 -1.9845768 -1.9845768 -1.9822075 -1.9822075 -1.9809813 -1.9809813 -1.9786983 -1.9786983 -1.9784161 -1.9784161 -1.9770623 -1.9770623 -1.9759146 -1.9759146 -1.9745370 -1.9745370 -1.9730855 -1.9730855 -0.2301409 -0.2301409 -0.1181578 -0.1181578 0.3111232 0.3111232 0.3343477 0.3343477 0.4443546 0.4443546 0.4590389 0.4590389 0.5275233 0.5275233 0.5474543 0.5474543 0.6051103 0.6051103 0.6651765 0.6651765 0.7666865 0.7666865 0.8229286 0.8229286 0.9612541 0.9612541 1.1335082 1.1335082 1.2306693 1.2306693 1.3362399 1.3362399 1.4020759 1.4020759 1.5035069 1.5035069 1.5918544 1.5918544 1.8514825 1.8514825 1.8633564 1.8633564 1.9356455 1.9356455 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)) : 0.060 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 0.30562 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250349 -5.7250349 -3.2474976 -3.2474976 -3.2394078 -3.2394078 -3.2139760 -3.2139760 -1.9857316 -1.9857316 -1.9845787 -1.9845787 -1.9822093 -1.9822093 -1.9809755 -1.9809755 -1.9787004 -1.9787004 -1.9784177 -1.9784177 -1.9770619 -1.9770619 -1.9759125 -1.9759125 -1.9745369 -1.9745369 -1.9730851 -1.9730851 -0.2298473 -0.2298473 -0.1177918 -0.1177918 0.3106938 0.3106938 0.3342758 0.3342758 0.4441073 0.4441073 0.4588841 0.4588841 0.5274774 0.5274774 0.5475456 0.5475456 0.6051094 0.6051094 0.6650875 0.6650875 0.7667255 0.7667255 0.8232332 0.8232332 0.9611660 0.9611660 1.1332352 1.1332352 1.2299756 1.2299756 1.3358747 1.3358747 1.4014068 1.4014068 1.5037843 1.5037843 1.5914633 1.5914633 1.8507787 1.8507787 1.8636816 1.8636816 1.9362982 1.9362982 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30617 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250344 -5.7250344 -3.2475045 -3.2475045 -3.2394071 -3.2394071 -3.2139754 -3.2139754 -1.9857277 -1.9857277 -1.9845806 -1.9845806 -1.9822112 -1.9822112 -1.9809696 -1.9809696 -1.9787025 -1.9787025 -1.9784193 -1.9784193 -1.9770615 -1.9770615 -1.9759105 -1.9759105 -1.9745368 -1.9745368 -1.9730847 -1.9730847 -0.2295535 -0.2295535 -0.1174254 -0.1174254 0.3102634 0.3102634 0.3342006 0.3342006 0.4438622 0.4438622 0.4587291 0.4587291 0.5274332 0.5274332 0.5476368 0.5476368 0.6051090 0.6051090 0.6649999 0.6649999 0.7667651 0.7667651 0.8235388 0.8235388 0.9610763 0.9610763 1.1329636 1.1329636 1.2292829 1.2292829 1.3355097 1.3355097 1.4007359 1.4007359 1.5040648 1.5040648 1.5910750 1.5910750 1.8500742 1.8500742 1.8640063 1.8640063 1.9369397 1.9369397 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 0.30672 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250339 -5.7250339 -3.2475113 -3.2475113 -3.2394063 -3.2394063 -3.2139748 -3.2139748 -1.9857237 -1.9857237 -1.9845825 -1.9845825 -1.9822130 -1.9822130 -1.9809638 -1.9809638 -1.9787045 -1.9787045 -1.9784209 -1.9784209 -1.9770612 -1.9770612 -1.9759084 -1.9759084 -1.9745367 -1.9745367 -1.9730843 -1.9730843 -0.2292596 -0.2292596 -0.1170586 -0.1170586 0.3098320 0.3098320 0.3341221 0.3341221 0.4436193 0.4436193 0.4585738 0.4585738 0.5273904 0.5273904 0.5477280 0.5477280 0.6051091 0.6051091 0.6649138 0.6649138 0.7668055 0.7668055 0.8238451 0.8238451 0.9609849 0.9609849 1.1326934 1.1326934 1.2285912 1.2285912 1.3351448 1.3351448 1.4000633 1.4000633 1.5043485 1.5043485 1.5906894 1.5906894 1.8493693 1.8493693 1.8643305 1.8643305 1.9375700 1.9375700 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30727 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250333 -5.7250333 -3.2475182 -3.2475182 -3.2394056 -3.2394056 -3.2139742 -3.2139742 -1.9857198 -1.9857198 -1.9845844 -1.9845844 -1.9822148 -1.9822148 -1.9809579 -1.9809579 -1.9787066 -1.9787066 -1.9784225 -1.9784225 -1.9770608 -1.9770608 -1.9759063 -1.9759063 -1.9745366 -1.9745366 -1.9730840 -1.9730840 -0.2289655 -0.2289655 -0.1166914 -0.1166914 0.3093997 0.3093997 0.3340402 0.3340402 0.4433785 0.4433785 0.4584183 0.4584183 0.5273492 0.5273492 0.5478190 0.5478190 0.6051096 0.6051096 0.6648292 0.6648292 0.7668467 0.7668467 0.8241523 0.8241523 0.9608920 0.9608920 1.1324247 1.1324247 1.2279006 1.2279006 1.3347799 1.3347799 1.3993891 1.3993891 1.5046351 1.5046351 1.5903066 1.5903066 1.8486639 1.8486639 1.8646542 1.8646542 1.9381890 1.9381890 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 0.30782 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250328 -5.7250328 -3.2475250 -3.2475250 -3.2394049 -3.2394049 -3.2139736 -3.2139736 -1.9857159 -1.9857159 -1.9845863 -1.9845863 -1.9822166 -1.9822166 -1.9809521 -1.9809521 -1.9787087 -1.9787087 -1.9784241 -1.9784241 -1.9770604 -1.9770604 -1.9759042 -1.9759042 -1.9745365 -1.9745365 -1.9730836 -1.9730836 -0.2286712 -0.2286712 -0.1163239 -0.1163239 0.3089665 0.3089665 0.3339550 0.3339550 0.4431401 0.4431401 0.4582626 0.4582626 0.5273095 0.5273095 0.5479100 0.5479100 0.6051107 0.6051107 0.6647459 0.6647459 0.7668886 0.7668886 0.8244604 0.8244604 0.9607975 0.9607975 1.1321575 1.1321575 1.2272110 1.2272110 1.3344151 1.3344151 1.3987133 1.3987133 1.5049246 1.5049246 1.5899266 1.5899266 1.8479581 1.8479581 1.8649774 1.8649774 1.9387967 1.9387967 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)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30837 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250323 -5.7250323 -3.2475319 -3.2475319 -3.2394041 -3.2394041 -3.2139729 -3.2139729 -1.9857120 -1.9857120 -1.9845882 -1.9845882 -1.9822184 -1.9822184 -1.9809463 -1.9809463 -1.9787107 -1.9787107 -1.9784257 -1.9784257 -1.9770601 -1.9770601 -1.9759021 -1.9759021 -1.9745364 -1.9745364 -1.9730832 -1.9730832 -0.2283768 -0.2283768 -0.1159560 -0.1159560 0.3085323 0.3085323 0.3338664 0.3338664 0.4429039 0.4429039 0.4581066 0.4581066 0.5272712 0.5272712 0.5480008 0.5480008 0.6051121 0.6051121 0.6646641 0.6646641 0.7669312 0.7669312 0.8247692 0.8247692 0.9607014 0.9607014 1.1318918 1.1318918 1.2265225 1.2265225 1.3340503 1.3340503 1.3980360 1.3980360 1.5052171 1.5052171 1.5895493 1.5895493 1.8472517 1.8472517 1.8653000 1.8653000 1.9393930 1.9393930 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.30892 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250317 -5.7250317 -3.2475387 -3.2475387 -3.2394034 -3.2394034 -3.2139723 -3.2139723 -1.9857081 -1.9857081 -1.9845900 -1.9845900 -1.9822202 -1.9822202 -1.9809404 -1.9809404 -1.9787128 -1.9787128 -1.9784273 -1.9784273 -1.9770597 -1.9770597 -1.9759001 -1.9759001 -1.9745363 -1.9745363 -1.9730828 -1.9730828 -0.2280822 -0.2280822 -0.1155877 -0.1155877 0.3080972 0.3080972 0.3337743 0.3337743 0.4426701 0.4426701 0.4579505 0.4579505 0.5272345 0.5272345 0.5480916 0.5480916 0.6051141 0.6051141 0.6645838 0.6645838 0.7669746 0.7669746 0.8250788 0.8250788 0.9606036 0.9606036 1.1316276 1.1316276 1.2258350 1.2258350 1.3336856 1.3336856 1.3973573 1.3973573 1.5055123 1.5055123 1.5891747 1.5891747 1.8465450 1.8465450 1.8656220 1.8656220 1.9399780 1.9399780 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)) : 0.130 3282.190 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 0.30947 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250312 -5.7250312 -3.2475455 -3.2475455 -3.2394026 -3.2394026 -3.2139717 -3.2139717 -1.9857042 -1.9857042 -1.9845919 -1.9845919 -1.9822220 -1.9822220 -1.9809346 -1.9809346 -1.9787148 -1.9787148 -1.9784289 -1.9784289 -1.9770593 -1.9770593 -1.9758980 -1.9758980 -1.9745362 -1.9745362 -1.9730824 -1.9730824 -0.2277874 -0.2277874 -0.1152191 -0.1152191 0.3076612 0.3076612 0.3336789 0.3336789 0.4424386 0.4424386 0.4577942 0.4577942 0.5271991 0.5271991 0.5481823 0.5481823 0.6051165 0.6051165 0.6645048 0.6645048 0.7670187 0.7670187 0.8253892 0.8253892 0.9605042 0.9605042 1.1313650 1.1313650 1.2251486 1.2251486 1.3333209 1.3333209 1.3966772 1.3966772 1.5058103 1.5058103 1.5888030 1.5888030 1.8458378 1.8458378 1.8659433 1.8659433 1.9405515 1.9405515 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31002 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250307 -5.7250307 -3.2475523 -3.2475523 -3.2394019 -3.2394019 -3.2139711 -3.2139711 -1.9857003 -1.9857003 -1.9845938 -1.9845938 -1.9822237 -1.9822237 -1.9809288 -1.9809288 -1.9787169 -1.9787169 -1.9784305 -1.9784305 -1.9770590 -1.9770590 -1.9758959 -1.9758959 -1.9745361 -1.9745361 -1.9730820 -1.9730820 -0.2274926 -0.2274926 -0.1148501 -0.1148501 0.3072243 0.3072243 0.3335801 0.3335801 0.4422095 0.4422095 0.4576377 0.4576377 0.5271652 0.5271652 0.5482729 0.5482729 0.6051194 0.6051194 0.6644272 0.6644272 0.7670635 0.7670635 0.8257004 0.8257004 0.9604031 0.9604031 1.1311039 1.1311039 1.2244634 1.2244634 1.3329561 1.3329561 1.3959958 1.3959958 1.5061110 1.5061110 1.5884341 1.5884341 1.8451302 1.8451302 1.8662641 1.8662641 1.9411137 1.9411137 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 0.31057 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250301 -5.7250301 -3.2475591 -3.2475591 -3.2394012 -3.2394012 -3.2139705 -3.2139705 -1.9856964 -1.9856964 -1.9845956 -1.9845956 -1.9822255 -1.9822255 -1.9809230 -1.9809230 -1.9787189 -1.9787189 -1.9784321 -1.9784321 -1.9770586 -1.9770586 -1.9758938 -1.9758938 -1.9745360 -1.9745360 -1.9730816 -1.9730816 -0.2271975 -0.2271975 -0.1144808 -0.1144808 0.3067865 0.3067865 0.3334777 0.3334777 0.4419828 0.4419828 0.4574810 0.4574810 0.5271327 0.5271327 0.5483634 0.5483634 0.6051228 0.6051228 0.6643510 0.6643510 0.7671090 0.7671090 0.8260124 0.8260124 0.9603004 0.9603004 1.1308445 1.1308445 1.2237792 1.2237792 1.3325914 1.3325914 1.3953131 1.3953131 1.5064144 1.5064144 1.5880679 1.5880679 1.8444223 1.8444223 1.8665842 1.8665842 1.9416643 1.9416643 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 0.31112 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250296 -5.7250296 -3.2475659 -3.2475659 -3.2394004 -3.2394004 -3.2139699 -3.2139699 -1.9856926 -1.9856926 -1.9845975 -1.9845975 -1.9822273 -1.9822273 -1.9809173 -1.9809173 -1.9787210 -1.9787210 -1.9784336 -1.9784336 -1.9770582 -1.9770582 -1.9758918 -1.9758918 -1.9745359 -1.9745359 -1.9730812 -1.9730812 -0.2269023 -0.2269023 -0.1141111 -0.1141111 0.3063478 0.3063478 0.3333720 0.3333720 0.4417585 0.4417585 0.4573242 0.4573242 0.5271016 0.5271016 0.5484537 0.5484537 0.6051267 0.6051267 0.6642762 0.6642762 0.7671553 0.7671553 0.8263251 0.8263251 0.9601961 0.9601961 1.1305866 1.1305866 1.2230961 1.2230961 1.3322266 1.3322266 1.3946293 1.3946293 1.5067203 1.5067203 1.5877046 1.5877046 1.8437140 1.8437140 1.8669035 1.8669035 1.9422036 1.9422036 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)) : 0.070 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 0.31167 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250291 -5.7250291 -3.2475727 -3.2475727 -3.2393997 -3.2393997 -3.2139693 -3.2139693 -1.9856887 -1.9856887 -1.9845993 -1.9845993 -1.9822291 -1.9822291 -1.9809115 -1.9809115 -1.9787230 -1.9787230 -1.9784352 -1.9784352 -1.9770579 -1.9770579 -1.9758897 -1.9758897 -1.9745358 -1.9745358 -1.9730808 -1.9730808 -0.2266070 -0.2266070 -0.1137411 -0.1137411 0.3059083 0.3059083 0.3332627 0.3332627 0.4415368 0.4415368 0.4571673 0.4571673 0.5270719 0.5270719 0.5485440 0.5485440 0.6051310 0.6051310 0.6642028 0.6642028 0.7672022 0.7672022 0.8266386 0.8266386 0.9600900 0.9600900 1.1303304 1.1303304 1.2224141 1.2224141 1.3318618 1.3318618 1.3939443 1.3939443 1.5070287 1.5070287 1.5873441 1.5873441 1.8430053 1.8430053 1.8672222 1.8672222 1.9427313 1.9427313 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 0.31222 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250285 -5.7250285 -3.2475795 -3.2475795 -3.2393989 -3.2393989 -3.2139687 -3.2139687 -1.9856848 -1.9856848 -1.9846012 -1.9846012 -1.9822309 -1.9822309 -1.9809057 -1.9809057 -1.9787251 -1.9787251 -1.9784368 -1.9784368 -1.9770575 -1.9770575 -1.9758876 -1.9758876 -1.9745357 -1.9745357 -1.9730804 -1.9730804 -0.2263116 -0.2263116 -0.1133707 -0.1133707 0.3054679 0.3054679 0.3331499 0.3331499 0.4413175 0.4413175 0.4570102 0.4570102 0.5270436 0.5270436 0.5486341 0.5486341 0.6051358 0.6051358 0.6641308 0.6641308 0.7672499 0.7672499 0.8269527 0.8269527 0.9599823 0.9599823 1.1300759 1.1300759 1.2217333 1.2217333 1.3314970 1.3314970 1.3932582 1.3932582 1.5073396 1.5073396 1.5869864 1.5869864 1.8422963 1.8422963 1.8675401 1.8675401 1.9432477 1.9432477 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)) : 0.130 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 0.31278 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250280 -5.7250280 -3.2475863 -3.2475863 -3.2393982 -3.2393982 -3.2139680 -3.2139680 -1.9856810 -1.9856810 -1.9846030 -1.9846030 -1.9822327 -1.9822327 -1.9809000 -1.9809000 -1.9787271 -1.9787271 -1.9784384 -1.9784384 -1.9770571 -1.9770571 -1.9758855 -1.9758855 -1.9745356 -1.9745356 -1.9730800 -1.9730800 -0.2260160 -0.2260160 -0.1130000 -0.1130000 0.3050267 0.3050267 0.3330336 0.3330336 0.4411008 0.4411008 0.4568530 0.4568530 0.5270166 0.5270166 0.5487242 0.5487242 0.6051411 0.6051411 0.6640601 0.6640601 0.7672983 0.7672983 0.8272677 0.8272677 0.9598729 0.9598729 1.1298231 1.1298231 1.2210536 1.2210536 1.3311321 1.3311321 1.3925711 1.3925711 1.5076529 1.5076529 1.5866316 1.5866316 1.8415870 1.8415870 1.8678572 1.8678572 1.9437526 1.9437526 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)) : 0.060 5333.558 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 0.31333 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250275 -5.7250275 -3.2475930 -3.2475930 -3.2393975 -3.2393975 -3.2139674 -3.2139674 -1.9856772 -1.9856772 -1.9846049 -1.9846049 -1.9822344 -1.9822344 -1.9808942 -1.9808942 -1.9787291 -1.9787291 -1.9784399 -1.9784399 -1.9770568 -1.9770568 -1.9758835 -1.9758835 -1.9745355 -1.9745355 -1.9730796 -1.9730796 -0.2257202 -0.2257202 -0.1126289 -0.1126289 0.3045847 0.3045847 0.3329138 0.3329138 0.4408866 0.4408866 0.4566957 0.4566957 0.5269910 0.5269910 0.5488141 0.5488141 0.6051469 0.6051469 0.6639908 0.6639908 0.7673474 0.7673474 0.8275833 0.8275833 0.9597618 0.9597618 1.1295719 1.1295719 1.2203750 1.2203750 1.3307671 1.3307671 1.3918830 1.3918830 1.5079686 1.5079686 1.5862796 1.5862796 1.8408774 1.8408774 1.8681736 1.8681736 1.9442461 1.9442461 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)) : 0.060 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 0.31388 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250269 -5.7250269 -3.2475998 -3.2475998 -3.2393967 -3.2393967 -3.2139668 -3.2139668 -1.9856733 -1.9856733 -1.9846067 -1.9846067 -1.9822362 -1.9822362 -1.9808885 -1.9808885 -1.9787311 -1.9787311 -1.9784415 -1.9784415 -1.9770564 -1.9770564 -1.9758814 -1.9758814 -1.9745354 -1.9745354 -1.9730792 -1.9730792 -0.2254244 -0.2254244 -0.1122575 -0.1122575 0.3041419 0.3041419 0.3327904 0.3327904 0.4406750 0.4406750 0.4565383 0.4565383 0.5269666 0.5269666 0.5489039 0.5489039 0.6051532 0.6051532 0.6639228 0.6639228 0.7673972 0.7673972 0.8278996 0.8278996 0.9596490 0.9596490 1.1293225 1.1293225 1.2196976 1.2196976 1.3304020 1.3304020 1.3911939 1.3911939 1.5082865 1.5082865 1.5859304 1.5859304 1.8401675 1.8401675 1.8684891 1.8684891 1.9447282 1.9447282 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 0.31443 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250264 -5.7250264 -3.2476065 -3.2476065 -3.2393960 -3.2393960 -3.2139662 -3.2139662 -1.9856695 -1.9856695 -1.9846085 -1.9846085 -1.9822380 -1.9822380 -1.9808827 -1.9808827 -1.9787332 -1.9787332 -1.9784431 -1.9784431 -1.9770560 -1.9770560 -1.9758793 -1.9758793 -1.9745352 -1.9745352 -1.9730789 -1.9730789 -0.2251284 -0.2251284 -0.1118858 -0.1118858 0.3036982 0.3036982 0.3326635 0.3326635 0.4404660 0.4404660 0.4563809 0.4563809 0.5269436 0.5269436 0.5489936 0.5489936 0.6051599 0.6051599 0.6638561 0.6638561 0.7674477 0.7674477 0.8282167 0.8282167 0.9595345 0.9595345 1.1290749 1.1290749 1.2190214 1.2190214 1.3300368 1.3300368 1.3905040 1.3905040 1.5086068 1.5086068 1.5855841 1.5855841 1.8394574 1.8394574 1.8688037 1.8688037 1.9451989 1.9451989 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)) : 0.060 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 0.31498 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250259 -5.7250259 -3.2476132 -3.2476132 -3.2393953 -3.2393953 -3.2139656 -3.2139656 -1.9856657 -1.9856657 -1.9846104 -1.9846104 -1.9822397 -1.9822397 -1.9808770 -1.9808770 -1.9787352 -1.9787352 -1.9784446 -1.9784446 -1.9770557 -1.9770557 -1.9758773 -1.9758773 -1.9745351 -1.9745351 -1.9730785 -1.9730785 -0.2248323 -0.2248323 -0.1115137 -0.1115137 0.3032538 0.3032538 0.3325330 0.3325330 0.4402596 0.4402596 0.4562233 0.4562233 0.5269218 0.5269218 0.5490831 0.5490831 0.6051671 0.6051671 0.6637908 0.6637908 0.7674989 0.7674989 0.8285344 0.8285344 0.9594182 0.9594182 1.1288290 1.1288290 1.2183463 1.2183463 1.3296715 1.3296715 1.3898132 1.3898132 1.5089293 1.5089293 1.5852407 1.5852407 1.8387470 1.8387470 1.8691174 1.8691174 1.9456583 1.9456583 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 0.31553 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250254 -5.7250254 -3.2476199 -3.2476199 -3.2393946 -3.2393946 -3.2139650 -3.2139650 -1.9856619 -1.9856619 -1.9846122 -1.9846122 -1.9822415 -1.9822415 -1.9808713 -1.9808713 -1.9787372 -1.9787372 -1.9784462 -1.9784462 -1.9770553 -1.9770553 -1.9758752 -1.9758752 -1.9745350 -1.9745350 -1.9730781 -1.9730781 -0.2245361 -0.2245361 -0.1111413 -0.1111413 0.3028086 0.3028086 0.3323990 0.3323990 0.4400559 0.4400559 0.4560657 0.4560657 0.5269013 0.5269013 0.5491725 0.5491725 0.6051749 0.6051749 0.6637268 0.6637268 0.7675508 0.7675508 0.8288528 0.8288528 0.9593003 0.9593003 1.1285849 1.1285849 1.2176724 1.2176724 1.3293060 1.3293060 1.3891216 1.3891216 1.5092540 1.5092540 1.5849001 1.5849001 1.8380364 1.8380364 1.8694302 1.8694302 1.9461064 1.9461064 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)) : 0.060 5333.558 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 0.31608 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250248 -5.7250248 -3.2476266 -3.2476266 -3.2393938 -3.2393938 -3.2139644 -3.2139644 -1.9856581 -1.9856581 -1.9846140 -1.9846140 -1.9822433 -1.9822433 -1.9808656 -1.9808656 -1.9787392 -1.9787392 -1.9784477 -1.9784477 -1.9770549 -1.9770549 -1.9758731 -1.9758731 -1.9745349 -1.9745349 -1.9730777 -1.9730777 -0.2242398 -0.2242398 -0.1107686 -0.1107686 0.3023627 0.3023627 0.3322613 0.3322613 0.4398549 0.4398549 0.4559081 0.4559081 0.5268821 0.5268821 0.5492618 0.5492618 0.6051831 0.6051831 0.6636641 0.6636641 0.7676034 0.7676034 0.8291718 0.8291718 0.9591806 0.9591806 1.1283426 1.1283426 1.2169996 1.2169996 1.3289404 1.3289404 1.3884293 1.3884293 1.5095807 1.5095807 1.5845624 1.5845624 1.8373255 1.8373255 1.8697420 1.8697420 1.9465433 1.9465433 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)) : 0.060 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 0.31663 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250243 -5.7250243 -3.2476333 -3.2476333 -3.2393931 -3.2393931 -3.2139638 -3.2139638 -1.9856543 -1.9856543 -1.9846158 -1.9846158 -1.9822450 -1.9822450 -1.9808599 -1.9808599 -1.9787412 -1.9787412 -1.9784493 -1.9784493 -1.9770546 -1.9770546 -1.9758711 -1.9758711 -1.9745348 -1.9745348 -1.9730773 -1.9730773 -0.2239433 -0.2239433 -0.1103955 -0.1103955 0.3019160 0.3019160 0.3321200 0.3321200 0.4396566 0.4396566 0.4557504 0.4557504 0.5268641 0.5268641 0.5493510 0.5493510 0.6051917 0.6051917 0.6636027 0.6636027 0.7676567 0.7676567 0.8294915 0.8294915 0.9590591 0.9590591 1.1281021 1.1281021 1.2163281 1.2163281 1.3285747 1.3285747 1.3877363 1.3877363 1.5099096 1.5099096 1.5842276 1.5842276 1.8366144 1.8366144 1.8700528 1.8700528 1.9469690 1.9469690 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)) : 0.130 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 0.31718 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250238 -5.7250238 -3.2476400 -3.2476400 -3.2393924 -3.2393924 -3.2139632 -3.2139632 -1.9856505 -1.9856505 -1.9846176 -1.9846176 -1.9822468 -1.9822468 -1.9808542 -1.9808542 -1.9787432 -1.9787432 -1.9784508 -1.9784508 -1.9770542 -1.9770542 -1.9758690 -1.9758690 -1.9745347 -1.9745347 -1.9730769 -1.9730769 -0.2236468 -0.2236468 -0.1100221 -0.1100221 0.3014685 0.3014685 0.3319752 0.3319752 0.4394610 0.4394610 0.4555927 0.4555927 0.5268473 0.5268473 0.5494400 0.5494400 0.6052009 0.6052009 0.6635426 0.6635426 0.7677106 0.7677106 0.8298119 0.8298119 0.9589359 0.9589359 1.1278635 1.1278635 1.2156578 1.2156578 1.3282088 1.3282088 1.3870426 1.3870426 1.5102406 1.5102406 1.5838957 1.5838957 1.8359032 1.8359032 1.8703625 1.8703625 1.9473836 1.9473836 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 0.31773 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250233 -5.7250233 -3.2476467 -3.2476467 -3.2393916 -3.2393916 -3.2139626 -3.2139626 -1.9856467 -1.9856467 -1.9846194 -1.9846194 -1.9822485 -1.9822485 -1.9808485 -1.9808485 -1.9787452 -1.9787452 -1.9784524 -1.9784524 -1.9770539 -1.9770539 -1.9758670 -1.9758670 -1.9745346 -1.9745346 -1.9730765 -1.9730765 -0.2233501 -0.2233501 -0.1096485 -0.1096485 0.3010204 0.3010204 0.3318267 0.3318267 0.4392681 0.4392681 0.4554350 0.4554350 0.5268318 0.5268318 0.5495288 0.5495288 0.6052106 0.6052106 0.6634838 0.6634838 0.7677653 0.7677653 0.8301328 0.8301328 0.9588110 0.9588110 1.1276267 1.1276267 1.2149886 1.2149886 1.3278427 1.3278427 1.3863483 1.3863483 1.5105735 1.5105735 1.5835666 1.5835666 1.8351917 1.8351917 1.8706712 1.8706712 1.9477872 1.9477872 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 0.31828 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250228 -5.7250228 -3.2476533 -3.2476533 -3.2393909 -3.2393909 -3.2139620 -3.2139620 -1.9856429 -1.9856429 -1.9846212 -1.9846212 -1.9822503 -1.9822503 -1.9808428 -1.9808428 -1.9787472 -1.9787472 -1.9784539 -1.9784539 -1.9770535 -1.9770535 -1.9758649 -1.9758649 -1.9745345 -1.9745345 -1.9730761 -1.9730761 -0.2230534 -0.2230534 -0.1092745 -0.1092745 0.3005715 0.3005715 0.3316746 0.3316746 0.4390781 0.4390781 0.4552773 0.4552773 0.5268174 0.5268174 0.5496176 0.5496176 0.6052208 0.6052208 0.6634263 0.6634263 0.7678206 0.7678206 0.8304544 0.8304544 0.9586843 0.9586843 1.1273918 1.1273918 1.2143207 1.2143207 1.3274765 1.3274765 1.3856534 1.3856534 1.5109084 1.5109084 1.5832405 1.5832405 1.8344801 1.8344801 1.8709787 1.8709787 1.9481797 1.9481797 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)) : 0.120 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 0.31883 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250222 -5.7250222 -3.2476600 -3.2476600 -3.2393902 -3.2393902 -3.2139614 -3.2139614 -1.9856392 -1.9856392 -1.9846230 -1.9846230 -1.9822520 -1.9822520 -1.9808371 -1.9808371 -1.9787491 -1.9787491 -1.9784555 -1.9784555 -1.9770531 -1.9770531 -1.9758628 -1.9758628 -1.9745344 -1.9745344 -1.9730757 -1.9730757 -0.2227565 -0.2227565 -0.1089002 -0.1089002 0.3001219 0.3001219 0.3315189 0.3315189 0.4388908 0.4388908 0.4551196 0.4551196 0.5268042 0.5268042 0.5497061 0.5497061 0.6052314 0.6052314 0.6633700 0.6633700 0.7678766 0.7678766 0.8307766 0.8307766 0.9585558 0.9585558 1.1271588 1.1271588 1.2136541 1.2136541 1.3271100 1.3271100 1.3849579 1.3849579 1.5112452 1.5112452 1.5829173 1.5829173 1.8337683 1.8337683 1.8712851 1.8712851 1.9485614 1.9485614 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 0.31938 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250217 -5.7250217 -3.2476666 -3.2476666 -3.2393895 -3.2393895 -3.2139608 -3.2139608 -1.9856354 -1.9856354 -1.9846248 -1.9846248 -1.9822538 -1.9822538 -1.9808315 -1.9808315 -1.9787511 -1.9787511 -1.9784570 -1.9784570 -1.9770528 -1.9770528 -1.9758608 -1.9758608 -1.9745343 -1.9745343 -1.9730753 -1.9730753 -0.2224596 -0.2224596 -0.1085255 -0.1085255 0.2996717 0.2996717 0.3313595 0.3313595 0.4387062 0.4387062 0.4549619 0.4549619 0.5267921 0.5267921 0.5497946 0.5497946 0.6052425 0.6052425 0.6633150 0.6633150 0.7679333 0.7679333 0.8310995 0.8310995 0.9584255 0.9584255 1.1269278 1.1269278 1.2129886 1.2129886 1.3267434 1.3267434 1.3842620 1.3842620 1.5115840 1.5115840 1.5825969 1.5825969 1.8330564 1.8330564 1.8715903 1.8715903 1.9489322 1.9489322 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31993 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250212 -5.7250212 -3.2476733 -3.2476733 -3.2393888 -3.2393888 -3.2139602 -3.2139602 -1.9856317 -1.9856317 -1.9846266 -1.9846266 -1.9822555 -1.9822555 -1.9808258 -1.9808258 -1.9787531 -1.9787531 -1.9784585 -1.9784585 -1.9770524 -1.9770524 -1.9758587 -1.9758587 -1.9745342 -1.9745342 -1.9730749 -1.9730749 -0.2221626 -0.2221626 -0.1081506 -0.1081506 0.2992208 0.2992208 0.3311965 0.3311965 0.4385246 0.4385246 0.4548042 0.4548042 0.5267812 0.5267812 0.5498828 0.5498828 0.6052542 0.6052542 0.6632612 0.6632612 0.7679907 0.7679907 0.8314229 0.8314229 0.9582935 0.9582935 1.1266987 1.1266987 1.2123244 1.2123244 1.3263765 1.3263765 1.3835655 1.3835655 1.5119246 1.5119246 1.5822795 1.5822795 1.8323444 1.8323444 1.8718942 1.8718942 1.9492924 1.9492924 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.32048 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250207 -5.7250207 -3.2476799 -3.2476799 -3.2393880 -3.2393880 -3.2139596 -3.2139596 -1.9856279 -1.9856279 -1.9846284 -1.9846284 -1.9822572 -1.9822572 -1.9808202 -1.9808202 -1.9787551 -1.9787551 -1.9784601 -1.9784601 -1.9770520 -1.9770520 -1.9758567 -1.9758567 -1.9745341 -1.9745341 -1.9730745 -1.9730745 -0.2218654 -0.2218654 -0.1077754 -0.1077754 0.2987692 0.2987692 0.3310299 0.3310299 0.4383457 0.4383457 0.4546466 0.4546466 0.5267714 0.5267714 0.5499710 0.5499710 0.6052663 0.6052663 0.6632087 0.6632087 0.7680488 0.7680488 0.8317469 0.8317469 0.9581597 0.9581597 1.1264715 1.1264715 1.2116614 1.2116614 1.3260094 1.3260094 1.3828687 1.3828687 1.5122670 1.5122670 1.5819651 1.5819651 1.8316323 1.8316323 1.8721968 1.8721968 1.9496419 1.9496419 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 0.32104 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250202 -5.7250202 -3.2476865 -3.2476865 -3.2393873 -3.2393873 -3.2139590 -3.2139590 -1.9856242 -1.9856242 -1.9846302 -1.9846302 -1.9822590 -1.9822590 -1.9808146 -1.9808146 -1.9787570 -1.9787570 -1.9784616 -1.9784616 -1.9770517 -1.9770517 -1.9758546 -1.9758546 -1.9745339 -1.9745339 -1.9730741 -1.9730741 -0.2215682 -0.2215682 -0.1073999 -0.1073999 0.2983170 0.2983170 0.3308596 0.3308596 0.4381697 0.4381697 0.4544890 0.4544890 0.5267627 0.5267627 0.5500589 0.5500589 0.6052789 0.6052789 0.6631574 0.6631574 0.7681075 0.7681075 0.8320714 0.8320714 0.9580241 0.9580241 1.1262464 1.1262464 1.2109998 1.2109998 1.3256420 1.3256420 1.3821714 1.3821714 1.5126111 1.5126111 1.5816535 1.5816535 1.8309200 1.8309200 1.8724981 1.8724981 1.9499808 1.9499808 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) : 0.0 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 0.32159 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250196 -5.7250196 -3.2476931 -3.2476931 -3.2393866 -3.2393866 -3.2139584 -3.2139584 -1.9856205 -1.9856205 -1.9846319 -1.9846319 -1.9822607 -1.9822607 -1.9808090 -1.9808090 -1.9787590 -1.9787590 -1.9784631 -1.9784631 -1.9770513 -1.9770513 -1.9758526 -1.9758526 -1.9745338 -1.9745338 -1.9730737 -1.9730737 -0.2212710 -0.2212710 -0.1070241 -0.1070241 0.2978641 0.2978641 0.3306856 0.3306856 0.4379966 0.4379966 0.4543315 0.4543315 0.5267551 0.5267551 0.5501467 0.5501467 0.6052920 0.6052920 0.6631073 0.6631073 0.7681669 0.7681669 0.8323966 0.8323966 0.9578866 0.9578866 1.1260232 1.1260232 1.2103393 1.2103393 1.3252744 1.3252744 1.3814738 1.3814738 1.5129571 1.5129571 1.5813449 1.5813449 1.8302077 1.8302077 1.8727981 1.8727981 1.9503094 1.9503094 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 0.32214 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250191 -5.7250191 -3.2476997 -3.2476997 -3.2393859 -3.2393859 -3.2139578 -3.2139578 -1.9856168 -1.9856168 -1.9846337 -1.9846337 -1.9822624 -1.9822624 -1.9808033 -1.9808033 -1.9787609 -1.9787609 -1.9784647 -1.9784647 -1.9770510 -1.9770510 -1.9758505 -1.9758505 -1.9745337 -1.9745337 -1.9730733 -1.9730733 -0.2209736 -0.2209736 -0.1066480 -0.1066480 0.2974106 0.2974106 0.3305080 0.3305080 0.4378263 0.4378263 0.4541740 0.4541740 0.5267485 0.5267485 0.5502344 0.5502344 0.6053056 0.6053056 0.6630585 0.6630585 0.7682269 0.7682269 0.8327222 0.8327222 0.9577474 0.9577474 1.1258020 1.1258020 1.2096802 1.2096802 1.3249066 1.3249066 1.3807758 1.3807758 1.5133047 1.5133047 1.5810392 1.5810392 1.8294953 1.8294953 1.8730965 1.8730965 1.9506276 1.9506276 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 0.32269 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250186 -5.7250186 -3.2477063 -3.2477063 -3.2393852 -3.2393852 -3.2139572 -3.2139572 -1.9856131 -1.9856131 -1.9846354 -1.9846354 -1.9822641 -1.9822641 -1.9807977 -1.9807977 -1.9787629 -1.9787629 -1.9784662 -1.9784662 -1.9770506 -1.9770506 -1.9758485 -1.9758485 -1.9745336 -1.9745336 -1.9730729 -1.9730729 -0.2206762 -0.2206762 -0.1062716 -0.1062716 0.2969565 0.2969565 0.3303268 0.3303268 0.4376589 0.4376589 0.4540167 0.4540167 0.5267430 0.5267430 0.5503218 0.5503218 0.6053197 0.6053197 0.6630108 0.6630108 0.7682876 0.7682876 0.8330485 0.8330485 0.9576064 0.9576064 1.1255829 1.1255829 1.2090223 1.2090223 1.3245384 1.3245384 1.3800776 1.3800776 1.5136541 1.5136541 1.5807365 1.5807365 1.8287829 1.8287829 1.8733936 1.8733936 1.9509357 1.9509357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 109.252851963043 Maximum CPU time: 101.940000000000