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 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14758 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251912 -5.7251912 -3.2455024 -3.2455024 -3.2396233 -3.2396233 -3.2141563 -3.2141563 -1.9870416 -1.9870416 -1.9840488 -1.9840488 -1.9826709 -1.9826709 -1.9816932 -1.9816932 -1.9781712 -1.9781712 -1.9778853 -1.9778853 -1.9770724 -1.9770724 -1.9765027 -1.9765027 -1.9745844 -1.9745844 -1.9731845 -1.9731845 -0.3414031 -0.3414031 -0.1074518 -0.1074518 0.2127248 0.2127248 0.3773021 0.3773021 0.4448125 0.4448125 0.5106664 0.5106664 0.5409640 0.5409640 0.5668151 0.5668151 0.6221661 0.6221661 0.7388885 0.7388885 0.8273440 0.8273440 0.8654247 0.8654247 0.9449886 0.9449886 1.2878397 1.2878397 1.3803143 1.3803143 1.4780396 1.4780396 1.5181583 1.5181583 1.5389943 1.5389943 1.6848335 1.6848335 1.7252504 1.7252504 1.8049329 1.8049329 1.8522438 1.8522438 1.9662272 1.9662272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14703 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251917 -5.7251917 -3.2454966 -3.2454966 -3.2396239 -3.2396239 -3.2141568 -3.2141568 -1.9870454 -1.9870454 -1.9840471 -1.9840471 -1.9826760 -1.9826760 -1.9816917 -1.9816917 -1.9781698 -1.9781698 -1.9778835 -1.9778835 -1.9770728 -1.9770728 -1.9765040 -1.9765040 -1.9745846 -1.9745846 -1.9731846 -1.9731846 -0.3415936 -0.3415936 -0.1075952 -0.1075952 0.2125498 0.2125498 0.3771733 0.3771733 0.4448386 0.4448386 0.5109095 0.5109095 0.5409910 0.5409910 0.5669689 0.5669689 0.6221445 0.6221445 0.7393814 0.7393814 0.8273011 0.8273011 0.8653068 0.8653068 0.9457982 0.9457982 1.2880929 1.2880929 1.3810484 1.3810484 1.4777957 1.4777957 1.5185053 1.5185053 1.5384186 1.5384186 1.6847722 1.6847722 1.7254440 1.7254440 1.8048572 1.8048572 1.8521539 1.8521539 1.9658630 1.9658630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14648 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251921 -5.7251921 -3.2454907 -3.2454907 -3.2396245 -3.2396245 -3.2141573 -3.2141573 -1.9870492 -1.9870492 -1.9840453 -1.9840453 -1.9826811 -1.9826811 -1.9816903 -1.9816903 -1.9781684 -1.9781684 -1.9778816 -1.9778816 -1.9770732 -1.9770732 -1.9765054 -1.9765054 -1.9745849 -1.9745849 -1.9731847 -1.9731847 -0.3417835 -0.3417835 -0.1077381 -0.1077381 0.2123754 0.2123754 0.3770447 0.3770447 0.4448646 0.4448646 0.5111498 0.5111498 0.5410182 0.5410182 0.5671232 0.5671232 0.6221225 0.6221225 0.7398757 0.7398757 0.8272590 0.8272590 0.8651885 0.8651885 0.9466091 0.9466091 1.2883424 1.2883424 1.3817852 1.3817852 1.4775342 1.4775342 1.5188588 1.5188588 1.5378488 1.5378488 1.6847096 1.6847096 1.7256307 1.7256307 1.8047835 1.8047835 1.8520799 1.8520799 1.9654959 1.9654959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14593 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251926 -5.7251926 -3.2454849 -3.2454849 -3.2396252 -3.2396252 -3.2141579 -3.2141579 -1.9870531 -1.9870531 -1.9840435 -1.9840435 -1.9826862 -1.9826862 -1.9816889 -1.9816889 -1.9781669 -1.9781669 -1.9778798 -1.9778798 -1.9770736 -1.9770736 -1.9765067 -1.9765067 -1.9745851 -1.9745851 -1.9731848 -1.9731848 -0.3419727 -0.3419727 -0.1078806 -0.1078806 0.2122016 0.2122016 0.3769162 0.3769162 0.4448905 0.4448905 0.5113874 0.5113874 0.5410457 0.5410457 0.5672782 0.5672782 0.6221003 0.6221003 0.7403712 0.7403712 0.8272177 0.8272177 0.8650700 0.8650700 0.9474211 0.9474211 1.2885882 1.2885882 1.3825245 1.3825245 1.4772554 1.4772554 1.5192183 1.5192183 1.5372851 1.5372851 1.6846456 1.6846456 1.7258103 1.7258103 1.8047124 1.8047124 1.8520213 1.8520213 1.9651258 1.9651258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14537 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251931 -5.7251931 -3.2454790 -3.2454790 -3.2396258 -3.2396258 -3.2141584 -3.2141584 -1.9870569 -1.9870569 -1.9840418 -1.9840418 -1.9826913 -1.9826913 -1.9816875 -1.9816875 -1.9781655 -1.9781655 -1.9778780 -1.9778780 -1.9770741 -1.9770741 -1.9765081 -1.9765081 -1.9745853 -1.9745853 -1.9731849 -1.9731849 -0.3421613 -0.3421613 -0.1080226 -0.1080226 0.2120283 0.2120283 0.3767878 0.3767878 0.4449162 0.4449162 0.5116221 0.5116221 0.5410734 0.5410734 0.5674337 0.5674337 0.6220778 0.6220778 0.7408681 0.7408681 0.8271773 0.8271773 0.8649512 0.8649512 0.9482343 0.9482343 1.2888304 1.2888304 1.3832663 1.3832663 1.4769595 1.4769595 1.5195834 1.5195834 1.5367281 1.5367281 1.6845797 1.6845797 1.7259828 1.7259828 1.8046445 1.8046445 1.8519778 1.8519778 1.9647527 1.9647527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14482 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251935 -5.7251935 -3.2454724 -3.2454724 -3.2396261 -3.2396261 -3.2141582 -3.2141582 -1.9870598 -1.9870598 -1.9840127 -1.9840127 -1.9826954 -1.9826954 -1.9816840 -1.9816840 -1.9781612 -1.9781612 -1.9778590 -1.9778590 -1.9770730 -1.9770730 -1.9765057 -1.9765057 -1.9745830 -1.9745830 -1.9731561 -1.9731561 -0.3423491 -0.3423491 -0.1081640 -0.1081640 0.2118557 0.2118557 0.3766599 0.3766599 0.4449462 0.4449462 0.5118541 0.5118541 0.5411017 0.5411017 0.5675999 0.5675999 0.6220576 0.6220576 0.7413696 0.7413696 0.8271409 0.8271409 0.8648336 0.8648336 0.9490498 0.9490498 1.2890693 1.2890693 1.3840107 1.3840107 1.4766470 1.4766470 1.5199539 1.5199539 1.5361782 1.5361782 1.6845125 1.6845125 1.7261484 1.7261484 1.8045832 1.8045832 1.8519527 1.8519527 1.9643767 1.9643767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14427 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251939 -5.7251939 -3.2454666 -3.2454666 -3.2396267 -3.2396267 -3.2141588 -3.2141588 -1.9870636 -1.9870636 -1.9840109 -1.9840109 -1.9827005 -1.9827005 -1.9816826 -1.9816826 -1.9781598 -1.9781598 -1.9778572 -1.9778572 -1.9770734 -1.9770734 -1.9765070 -1.9765070 -1.9745832 -1.9745832 -1.9731563 -1.9731563 -0.3425362 -0.3425362 -0.1083050 -0.1083050 0.2116836 0.2116836 0.3765318 0.3765318 0.4449717 0.4449717 0.5120832 0.5120832 0.5411298 0.5411298 0.5677565 0.5677565 0.6220344 0.6220344 0.7418690 0.7418690 0.8271022 0.8271022 0.8647145 0.8647145 0.9498651 0.9498651 1.2893044 1.2893044 1.3847572 1.3847572 1.4763176 1.4763176 1.5203289 1.5203289 1.5356355 1.5356355 1.6844421 1.6844421 1.7263065 1.7263065 1.8045236 1.8045236 1.8519380 1.8519380 1.9639975 1.9639975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14372 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251944 -5.7251944 -3.2454609 -3.2454609 -3.2396274 -3.2396274 -3.2141593 -3.2141593 -1.9870673 -1.9870673 -1.9840092 -1.9840092 -1.9827056 -1.9827056 -1.9816812 -1.9816812 -1.9781584 -1.9781584 -1.9778554 -1.9778554 -1.9770738 -1.9770738 -1.9765084 -1.9765084 -1.9745834 -1.9745834 -1.9731565 -1.9731565 -0.3427227 -0.3427227 -0.1084456 -0.1084456 0.2115120 0.2115120 0.3764040 0.3764040 0.4449970 0.4449970 0.5123096 0.5123096 0.5411582 0.5411582 0.5679136 0.5679136 0.6220110 0.6220110 0.7423696 0.7423696 0.8270644 0.8270644 0.8645952 0.8645952 0.9506814 0.9506814 1.2895360 1.2895360 1.3855059 1.3855059 1.4759718 1.4759718 1.5207080 1.5207080 1.5351007 1.5351007 1.6843691 1.6843691 1.7264575 1.7264575 1.8044690 1.8044690 1.8519370 1.8519370 1.9636152 1.9636152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14317 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251948 -5.7251948 -3.2454551 -3.2454551 -3.2396280 -3.2396280 -3.2141598 -3.2141598 -1.9870711 -1.9870711 -1.9840075 -1.9840075 -1.9827106 -1.9827106 -1.9816799 -1.9816799 -1.9781570 -1.9781570 -1.9778535 -1.9778535 -1.9770742 -1.9770742 -1.9765097 -1.9765097 -1.9745836 -1.9745836 -1.9731567 -1.9731567 -0.3429085 -0.3429085 -0.1085857 -0.1085857 0.2113410 0.2113410 0.3762762 0.3762762 0.4450221 0.4450221 0.5125333 0.5125333 0.5411868 0.5411868 0.5680713 0.5680713 0.6219872 0.6219872 0.7428714 0.7428714 0.8270274 0.8270274 0.8644758 0.8644758 0.9514987 0.9514987 1.2897642 1.2897642 1.3862569 1.3862569 1.4756099 1.4756099 1.5210906 1.5210906 1.5345743 1.5345743 1.6842932 1.6842932 1.7266013 1.7266013 1.8044201 1.8044201 1.8519493 1.8519493 1.9632299 1.9632299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14262 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251953 -5.7251953 -3.2454494 -3.2454494 -3.2396286 -3.2396286 -3.2141603 -3.2141603 -1.9870749 -1.9870749 -1.9840057 -1.9840057 -1.9827156 -1.9827156 -1.9816785 -1.9816785 -1.9781556 -1.9781556 -1.9778517 -1.9778517 -1.9770746 -1.9770746 -1.9765110 -1.9765110 -1.9745838 -1.9745838 -1.9731568 -1.9731568 -0.3430936 -0.3430936 -0.1087253 -0.1087253 0.2111706 0.2111706 0.3761487 0.3761487 0.4450472 0.4450472 0.5127541 0.5127541 0.5412157 0.5412157 0.5682295 0.5682295 0.6219631 0.6219631 0.7433744 0.7433744 0.8269914 0.8269914 0.8643564 0.8643564 0.9523169 0.9523169 1.2899889 1.2899889 1.3870099 1.3870099 1.4752322 1.4752322 1.5214762 1.5214762 1.5340567 1.5340567 1.6842140 1.6842140 1.7267380 1.7267380 1.8043774 1.8043774 1.8519745 1.8519745 1.9628414 1.9628414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 880.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14207 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251957 -5.7251957 -3.2454436 -3.2454436 -3.2396292 -3.2396292 -3.2141608 -3.2141608 -1.9870786 -1.9870786 -1.9840040 -1.9840040 -1.9827207 -1.9827207 -1.9816771 -1.9816771 -1.9781542 -1.9781542 -1.9778499 -1.9778499 -1.9770750 -1.9770750 -1.9765123 -1.9765123 -1.9745840 -1.9745840 -1.9731570 -1.9731570 -0.3432780 -0.3432780 -0.1088645 -0.1088645 0.2110007 0.2110007 0.3760213 0.3760213 0.4450721 0.4450721 0.5129722 0.5129722 0.5412448 0.5412448 0.5683882 0.5683882 0.6219387 0.6219387 0.7438785 0.7438785 0.8269563 0.8269563 0.8642369 0.8642369 0.9531360 0.9531360 1.2902102 1.2902102 1.3877649 1.3877649 1.4748388 1.4748388 1.5218638 1.5218638 1.5335486 1.5335486 1.6841313 1.6841313 1.7268676 1.7268676 1.8043415 1.8043415 1.8520121 1.8520121 1.9624498 1.9624498 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= 0.00000 0.50000 0.14152 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251961 -5.7251961 -3.2454370 -3.2454370 -3.2396297 -3.2396297 -3.2141610 -3.2141610 -1.9870553 -1.9870553 -1.9840019 -1.9840019 -1.9827257 -1.9827257 -1.9816713 -1.9816713 -1.9781338 -1.9781338 -1.9778481 -1.9778481 -1.9770745 -1.9770745 -1.9765090 -1.9765090 -1.9745832 -1.9745832 -1.9731572 -1.9731572 -0.3434617 -0.3434617 -0.1090031 -0.1090031 0.2108315 0.2108315 0.3758944 0.3758944 0.4450988 0.4450988 0.5131885 0.5131885 0.5412806 0.5412806 0.5685495 0.5685495 0.6219194 0.6219194 0.7443837 0.7443837 0.8269227 0.8269227 0.8641174 0.8641174 0.9539561 0.9539561 1.2904283 1.2904283 1.3885218 1.3885218 1.4744303 1.4744303 1.5222528 1.5222528 1.5330513 1.5330513 1.6840466 1.6840466 1.7269907 1.7269907 1.8043141 1.8043141 1.8520634 1.8520634 1.9620555 1.9620555 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= 0.00000 0.50000 0.14097 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251966 -5.7251966 -3.2454313 -3.2454313 -3.2396303 -3.2396303 -3.2141615 -3.2141615 -1.9870590 -1.9870590 -1.9840002 -1.9840002 -1.9827306 -1.9827306 -1.9816700 -1.9816700 -1.9781325 -1.9781325 -1.9778463 -1.9778463 -1.9770749 -1.9770749 -1.9765104 -1.9765104 -1.9745834 -1.9745834 -1.9731574 -1.9731574 -0.3436447 -0.3436447 -0.1091413 -0.1091413 0.2106628 0.2106628 0.3757674 0.3757674 0.4451235 0.4451235 0.5134011 0.5134011 0.5413101 0.5413101 0.5687092 0.5687092 0.6218944 0.6218944 0.7448899 0.7448899 0.8268895 0.8268895 0.8639980 0.8639980 0.9547769 0.9547769 1.2906429 1.2906429 1.3892805 1.3892805 1.4740066 1.4740066 1.5226417 1.5226417 1.5325649 1.5325649 1.6839560 1.6839560 1.7271064 1.7271064 1.8042933 1.8042933 1.8521246 1.8521246 1.9616576 1.9616576 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)) : 0.070 4652.295 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= 0.00000 0.50000 0.14042 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251970 -5.7251970 -3.2454257 -3.2454257 -3.2396309 -3.2396309 -3.2141621 -3.2141621 -1.9870628 -1.9870628 -1.9839985 -1.9839985 -1.9827356 -1.9827356 -1.9816686 -1.9816686 -1.9781311 -1.9781311 -1.9778445 -1.9778445 -1.9770753 -1.9770753 -1.9765117 -1.9765117 -1.9745836 -1.9745836 -1.9731576 -1.9731576 -0.3438271 -0.3438271 -0.1092790 -0.1092790 0.2104947 0.2104947 0.3756406 0.3756406 0.4451480 0.4451480 0.5136110 0.5136110 0.5413399 0.5413399 0.5688695 0.5688695 0.6218691 0.6218691 0.7453972 0.7453972 0.8268573 0.8268573 0.8638785 0.8638785 0.9555984 0.9555984 1.2908542 1.2908542 1.3900409 1.3900409 1.4735683 1.4735683 1.5230293 1.5230293 1.5320910 1.5320910 1.6838610 1.6838610 1.7272152 1.7272152 1.8042807 1.8042807 1.8521969 1.8521969 1.9612564 1.9612564 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= 0.00000 0.50000 0.13987 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251974 -5.7251974 -3.2454200 -3.2454200 -3.2396315 -3.2396315 -3.2141626 -3.2141626 -1.9870665 -1.9870665 -1.9839968 -1.9839968 -1.9827406 -1.9827406 -1.9816672 -1.9816672 -1.9781298 -1.9781298 -1.9778428 -1.9778428 -1.9770757 -1.9770757 -1.9765130 -1.9765130 -1.9745838 -1.9745838 -1.9731578 -1.9731578 -0.3440087 -0.3440087 -0.1094163 -0.1094163 0.2103272 0.2103272 0.3755141 0.3755141 0.4451724 0.4451724 0.5138182 0.5138182 0.5413698 0.5413698 0.5690302 0.5690302 0.6218435 0.6218435 0.7459054 0.7459054 0.8268261 0.8268261 0.8637592 0.8637592 0.9564207 0.9564207 1.2910623 1.2910623 1.3908028 1.3908028 1.4731155 1.4731155 1.5234138 1.5234138 1.5316315 1.5316315 1.6837613 1.6837613 1.7273173 1.7273173 1.8042769 1.8042769 1.8522799 1.8522799 1.9608520 1.9608520 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)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13932 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251979 -5.7251979 -3.2454144 -3.2454144 -3.2396321 -3.2396321 -3.2141631 -3.2141631 -1.9870702 -1.9870702 -1.9839951 -1.9839951 -1.9827455 -1.9827455 -1.9816659 -1.9816659 -1.9781285 -1.9781285 -1.9778410 -1.9778410 -1.9770762 -1.9770762 -1.9765143 -1.9765143 -1.9745840 -1.9745840 -1.9731580 -1.9731580 -0.3441897 -0.3441897 -0.1095530 -0.1095530 0.2101602 0.2101602 0.3753877 0.3753877 0.4451967 0.4451967 0.5140227 0.5140227 0.5414000 0.5414000 0.5691915 0.5691915 0.6218175 0.6218175 0.7464146 0.7464146 0.8267959 0.8267959 0.8636399 0.8636399 0.9572437 0.9572437 1.2912672 1.2912672 1.3915662 1.3915662 1.4726487 1.4726487 1.5237924 1.5237924 1.5311887 1.5311887 1.6836566 1.6836566 1.7274130 1.7274130 1.8042822 1.8042822 1.8523732 1.8523732 1.9604443 1.9604443 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)) : 0.140 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= 0.00000 0.50000 0.13877 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251983 -5.7251983 -3.2454087 -3.2454087 -3.2396327 -3.2396327 -3.2141636 -3.2141636 -1.9870740 -1.9870740 -1.9839934 -1.9839934 -1.9827504 -1.9827504 -1.9816645 -1.9816645 -1.9781272 -1.9781272 -1.9778392 -1.9778392 -1.9770766 -1.9770766 -1.9765156 -1.9765156 -1.9745842 -1.9745842 -1.9731581 -1.9731581 -0.3443700 -0.3443700 -0.1096893 -0.1096893 0.2099938 0.2099938 0.3752615 0.3752615 0.4452208 0.4452208 0.5142245 0.5142245 0.5414305 0.5414305 0.5693532 0.5693532 0.6217913 0.6217913 0.7469248 0.7469248 0.8267668 0.8267668 0.8635207 0.8635207 0.9580673 0.9580673 1.2914689 1.2914689 1.3923310 1.3923310 1.4721681 1.4721681 1.5241619 1.5241619 1.5307660 1.5307660 1.6835466 1.6835466 1.7275023 1.7275023 1.8042972 1.8042972 1.8524765 1.8524765 1.9600334 1.9600334 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13822 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251988 -5.7251988 -3.2454031 -3.2454031 -3.2396334 -3.2396334 -3.2141641 -3.2141641 -1.9870777 -1.9870777 -1.9839917 -1.9839917 -1.9827554 -1.9827554 -1.9816632 -1.9816632 -1.9781258 -1.9781258 -1.9778374 -1.9778374 -1.9770770 -1.9770770 -1.9765169 -1.9765169 -1.9745844 -1.9745844 -1.9731583 -1.9731583 -0.3445496 -0.3445496 -0.1098251 -0.1098251 0.2098280 0.2098280 0.3751356 0.3751356 0.4452448 0.4452448 0.5144236 0.5144236 0.5414611 0.5414611 0.5695154 0.5695154 0.6217648 0.6217648 0.7474357 0.7474357 0.8267387 0.8267387 0.8634017 0.8634017 0.9588917 0.9588917 1.2916674 1.2916674 1.3930970 1.3930970 1.4716740 1.4716740 1.5245169 1.5245169 1.5303683 1.5303683 1.6834310 1.6834310 1.7275854 1.7275854 1.8043221 1.8043221 1.8525893 1.8525893 1.9596192 1.9596192 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)) : 0.050 6513.213 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= 0.00000 0.50000 0.13767 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251992 -5.7251992 -3.2453975 -3.2453975 -3.2396340 -3.2396340 -3.2141646 -3.2141646 -1.9870814 -1.9870814 -1.9839900 -1.9839900 -1.9827603 -1.9827603 -1.9816618 -1.9816618 -1.9781245 -1.9781245 -1.9778356 -1.9778356 -1.9770774 -1.9770774 -1.9765182 -1.9765182 -1.9745846 -1.9745846 -1.9731585 -1.9731585 -0.3447285 -0.3447285 -0.1099604 -0.1099604 0.2096628 0.2096628 0.3750098 0.3750098 0.4452687 0.4452687 0.5146200 0.5146200 0.5414920 0.5414920 0.5696780 0.5696780 0.6217379 0.6217379 0.7479476 0.7479476 0.8267116 0.8267116 0.8632829 0.8632829 0.9597166 0.9597166 1.2918628 1.2918628 1.3938641 1.3938641 1.4711669 1.4711669 1.5248500 1.5248500 1.5300032 1.5300032 1.6833096 1.6833096 1.7276627 1.7276627 1.8043573 1.8043573 1.8527112 1.8527112 1.9592016 1.9592016 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)) : 0.140 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= 0.00000 0.50000 0.13711 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7251996 -5.7251996 -3.2453919 -3.2453919 -3.2396346 -3.2396346 -3.2141651 -3.2141651 -1.9870850 -1.9870850 -1.9839883 -1.9839883 -1.9827651 -1.9827651 -1.9816605 -1.9816605 -1.9781232 -1.9781232 -1.9778339 -1.9778339 -1.9770778 -1.9770778 -1.9765195 -1.9765195 -1.9745848 -1.9745848 -1.9731587 -1.9731587 -0.3449067 -0.3449067 -0.1100953 -0.1100953 0.2094982 0.2094982 0.3748843 0.3748843 0.4452925 0.4452925 0.5148138 0.5148138 0.5415230 0.5415230 0.5698411 0.5698411 0.6217108 0.6217108 0.7484602 0.7484602 0.8266857 0.8266857 0.8631642 0.8631642 0.9605421 0.9605421 1.2920552 1.2920552 1.3946321 1.3946321 1.4706470 1.4706470 1.5251498 1.5251498 1.5296816 1.5296816 1.6831821 1.6831821 1.7277342 1.7277342 1.8044031 1.8044031 1.8528420 1.8528420 1.9587807 1.9587807 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 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)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13656 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252001 -5.7252001 -3.2453864 -3.2453864 -3.2396352 -3.2396352 -3.2141656 -3.2141656 -1.9870887 -1.9870887 -1.9839866 -1.9839866 -1.9827700 -1.9827700 -1.9816591 -1.9816591 -1.9781219 -1.9781219 -1.9778321 -1.9778321 -1.9770782 -1.9770782 -1.9765208 -1.9765208 -1.9745850 -1.9745850 -1.9731588 -1.9731588 -0.3450843 -0.3450843 -0.1102296 -0.1102296 0.2093342 0.2093342 0.3747591 0.3747591 0.4453162 0.4453162 0.5150050 0.5150050 0.5415543 0.5415543 0.5700046 0.5700046 0.6216833 0.6216833 0.7489736 0.7489736 0.8266608 0.8266608 0.8630458 0.8630458 0.9613681 0.9613681 1.2922445 1.2922445 1.3954010 1.3954010 1.4701147 1.4701147 1.5254001 1.5254001 1.5294197 1.5294197 1.6830481 1.6830481 1.7278003 1.7278003 1.8044599 1.8044599 1.8529811 1.8529811 1.9583564 1.9583564 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)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13601 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252005 -5.7252005 -3.2453808 -3.2453808 -3.2396358 -3.2396358 -3.2141661 -3.2141661 -1.9870924 -1.9870924 -1.9839850 -1.9839850 -1.9827749 -1.9827749 -1.9816578 -1.9816578 -1.9781206 -1.9781206 -1.9778304 -1.9778304 -1.9770786 -1.9770786 -1.9765220 -1.9765220 -1.9745852 -1.9745852 -1.9731590 -1.9731590 -0.3452611 -0.3452611 -0.1103635 -0.1103635 0.2091707 0.2091707 0.3746340 0.3746340 0.4453398 0.4453398 0.5151935 0.5151935 0.5415858 0.5415858 0.5701686 0.5701686 0.6216556 0.6216556 0.7494877 0.7494877 0.8266371 0.8266371 0.8629275 0.8629275 0.9621947 0.9621947 1.2924309 1.2924309 1.3961705 1.3961705 1.4695704 1.4695704 1.5255798 1.5255798 1.5292384 1.5292384 1.6829074 1.6829074 1.7278613 1.7278613 1.8045278 1.8045278 1.8531283 1.8531283 1.9579287 1.9579287 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)) : 0.040 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= 0.00000 0.50000 0.13546 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252009 -5.7252009 -3.2453753 -3.2453753 -3.2396364 -3.2396364 -3.2141666 -3.2141666 -1.9870960 -1.9870960 -1.9839833 -1.9839833 -1.9827797 -1.9827797 -1.9816564 -1.9816564 -1.9781193 -1.9781193 -1.9778286 -1.9778286 -1.9770790 -1.9770790 -1.9765233 -1.9765233 -1.9745854 -1.9745854 -1.9731592 -1.9731592 -0.3454372 -0.3454372 -0.1104969 -0.1104969 0.2090078 0.2090078 0.3745093 0.3745093 0.4453632 0.4453632 0.5153794 0.5153794 0.5416175 0.5416175 0.5703330 0.5703330 0.6216275 0.6216275 0.7500024 0.7500024 0.8266145 0.8266145 0.8628096 0.8628096 0.9630217 0.9630217 1.2926143 1.2926143 1.3969406 1.3969406 1.4690145 1.4690145 1.5256674 1.5256674 1.5291590 1.5291590 1.6827597 1.6827597 1.7279174 1.7279174 1.8046071 1.8046071 1.8532832 1.8532832 1.9574976 1.9574976 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)) : 0.050 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= 0.00000 0.50000 0.13491 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252014 -5.7252014 -3.2453698 -3.2453698 -3.2396370 -3.2396370 -3.2141671 -3.2141671 -1.9870997 -1.9870997 -1.9839816 -1.9839816 -1.9827845 -1.9827845 -1.9816551 -1.9816551 -1.9781180 -1.9781180 -1.9778269 -1.9778269 -1.9770794 -1.9770794 -1.9765246 -1.9765246 -1.9745856 -1.9745856 -1.9731594 -1.9731594 -0.3456127 -0.3456127 -0.1106298 -0.1106298 0.2088456 0.2088456 0.3743847 0.3743847 0.4453865 0.4453865 0.5155627 0.5155627 0.5416494 0.5416494 0.5704978 0.5704978 0.6215992 0.6215992 0.7505179 0.7505179 0.8265931 0.8265931 0.8626919 0.8626919 0.9638492 0.9638492 1.2927947 1.2927947 1.3977109 1.3977109 1.4684474 1.4684474 1.5256513 1.5256513 1.5291929 1.5291929 1.6826047 1.6826047 1.7279690 1.7279690 1.8046979 1.8046979 1.8534456 1.8534456 1.9570631 1.9570631 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)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13436 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252018 -5.7252018 -3.2453643 -3.2453643 -3.2396376 -3.2396376 -3.2141676 -3.2141676 -1.9871033 -1.9871033 -1.9839799 -1.9839799 -1.9827893 -1.9827893 -1.9816537 -1.9816537 -1.9781167 -1.9781167 -1.9778251 -1.9778251 -1.9770798 -1.9770798 -1.9765258 -1.9765258 -1.9745858 -1.9745858 -1.9731595 -1.9731595 -0.3457875 -0.3457875 -0.1107622 -0.1107622 0.2086839 0.2086839 0.3742605 0.3742605 0.4454097 0.4454097 0.5157434 0.5157434 0.5416815 0.5416815 0.5706630 0.5706630 0.6215705 0.6215705 0.7510338 0.7510338 0.8265729 0.8265729 0.8625745 0.8625745 0.9646772 0.9646772 1.2929722 1.2929722 1.3984814 1.3984814 1.4678695 1.4678695 1.5255379 1.5255379 1.5293336 1.5293336 1.6824422 1.6824422 1.7280164 1.7280164 1.8048006 1.8048006 1.8536150 1.8536150 1.9566250 1.9566250 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)) : 0.070 4652.295 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= 0.00000 0.50000 0.13381 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252022 -5.7252022 -3.2453588 -3.2453588 -3.2396382 -3.2396382 -3.2141681 -3.2141681 -1.9871069 -1.9871069 -1.9839783 -1.9839783 -1.9827941 -1.9827941 -1.9816524 -1.9816524 -1.9781154 -1.9781154 -1.9778234 -1.9778234 -1.9770802 -1.9770802 -1.9765271 -1.9765271 -1.9745860 -1.9745860 -1.9731597 -1.9731597 -0.3459615 -0.3459615 -0.1108942 -0.1108942 0.2085228 0.2085228 0.3741364 0.3741364 0.4454328 0.4454328 0.5159216 0.5159216 0.5417138 0.5417138 0.5708286 0.5708286 0.6215416 0.6215416 0.7515504 0.7515504 0.8265538 0.8265538 0.8624574 0.8624574 0.9655055 0.9655055 1.2931469 1.2931469 1.3992519 1.3992519 1.4672811 1.4672811 1.5253475 1.5253475 1.5295605 1.5295605 1.6822718 1.6822718 1.7280600 1.7280600 1.8049151 1.8049151 1.8537911 1.8537911 1.9561835 1.9561835 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= 0.00000 0.50000 0.13326 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252026 -5.7252026 -3.2453533 -3.2453533 -3.2396387 -3.2396387 -3.2141686 -3.2141686 -1.9871105 -1.9871105 -1.9839766 -1.9839766 -1.9827989 -1.9827989 -1.9816511 -1.9816511 -1.9781141 -1.9781141 -1.9778216 -1.9778216 -1.9770806 -1.9770806 -1.9765283 -1.9765283 -1.9745861 -1.9745861 -1.9731599 -1.9731599 -0.3461349 -0.3461349 -0.1110256 -0.1110256 0.2083623 0.2083623 0.3740127 0.3740127 0.4454557 0.4454557 0.5160972 0.5160972 0.5417463 0.5417463 0.5709946 0.5709946 0.6215123 0.6215123 0.7520674 0.7520674 0.8265360 0.8265360 0.8623406 0.8623406 0.9663342 0.9663342 1.2933188 1.2933188 1.4000221 1.4000221 1.4666828 1.4666828 1.5251033 1.5251033 1.5298503 1.5298503 1.6820935 1.6820935 1.7281000 1.7281000 1.8050417 1.8050417 1.8539738 1.8539738 1.9557385 1.9557385 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)) : 0.120 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= 0.00000 0.50000 0.13271 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252031 -5.7252031 -3.2453479 -3.2453479 -3.2396393 -3.2396393 -3.2141690 -3.2141690 -1.9871141 -1.9871141 -1.9839750 -1.9839750 -1.9828037 -1.9828037 -1.9816498 -1.9816498 -1.9781129 -1.9781129 -1.9778199 -1.9778199 -1.9770810 -1.9770810 -1.9765295 -1.9765295 -1.9745863 -1.9745863 -1.9731601 -1.9731601 -0.3463076 -0.3463076 -0.1111566 -0.1111566 0.2082024 0.2082024 0.3738892 0.3738892 0.4454786 0.4454786 0.5162703 0.5162703 0.5417790 0.5417790 0.5711610 0.5711610 0.6214827 0.6214827 0.7525849 0.7525849 0.8265195 0.8265195 0.8622242 0.8622242 0.9671633 0.9671633 1.2934879 1.2934879 1.4007918 1.4007918 1.4660750 1.4660750 1.5248241 1.5248241 1.5301839 1.5301839 1.6819068 1.6819068 1.7281369 1.7281369 1.8051803 1.8051803 1.8541626 1.8541626 1.9552899 1.9552899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.140 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= 0.00000 0.50000 0.13216 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252035 -5.7252035 -3.2453425 -3.2453425 -3.2396399 -3.2396399 -3.2141695 -3.2141695 -1.9871177 -1.9871177 -1.9839733 -1.9839733 -1.9828084 -1.9828084 -1.9816484 -1.9816484 -1.9781116 -1.9781116 -1.9778182 -1.9778182 -1.9770814 -1.9770814 -1.9765308 -1.9765308 -1.9745865 -1.9745865 -1.9731602 -1.9731602 -0.3464796 -0.3464796 -0.1112871 -0.1112871 0.2080431 0.2080431 0.3737660 0.3737660 0.4455013 0.4455013 0.5164408 0.5164408 0.5418119 0.5418119 0.5713277 0.5713277 0.6214529 0.6214529 0.7531028 0.7531028 0.8265042 0.8265042 0.8621082 0.8621082 0.9679927 0.9679927 1.2936542 1.2936542 1.4015607 1.4015607 1.4654582 1.4654582 1.5245234 1.5245234 1.5305477 1.5305477 1.6817115 1.6817115 1.7281710 1.7281710 1.8053310 1.8053310 1.8543573 1.8543573 1.9548378 1.9548378 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13161 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252039 -5.7252039 -3.2453371 -3.2453371 -3.2396405 -3.2396405 -3.2141700 -3.2141700 -1.9871213 -1.9871213 -1.9839717 -1.9839717 -1.9828131 -1.9828131 -1.9816471 -1.9816471 -1.9781103 -1.9781103 -1.9778164 -1.9778164 -1.9770818 -1.9770818 -1.9765320 -1.9765320 -1.9745867 -1.9745867 -1.9731604 -1.9731604 -0.3466509 -0.3466509 -0.1114170 -0.1114170 0.2078843 0.2078843 0.3736430 0.3736430 0.4455239 0.4455239 0.5166089 0.5166089 0.5418449 0.5418449 0.5714948 0.5714948 0.6214227 0.6214227 0.7536211 0.7536211 0.8264902 0.8264902 0.8619925 0.8619925 0.9688223 0.9688223 1.2938178 1.2938178 1.4023287 1.4023287 1.4648328 1.4648328 1.5242100 1.5242100 1.5309325 1.5309325 1.6815075 1.6815075 1.7282028 1.7282028 1.8054939 1.8054939 1.8545576 1.8545576 1.9543821 1.9543821 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)) : 0.130 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= 0.00000 0.50000 0.13106 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252043 -5.7252043 -3.2453317 -3.2453317 -3.2396411 -3.2396411 -3.2141705 -3.2141705 -1.9871248 -1.9871248 -1.9839701 -1.9839701 -1.9828179 -1.9828179 -1.9816458 -1.9816458 -1.9781090 -1.9781090 -1.9778147 -1.9778147 -1.9770822 -1.9770822 -1.9765332 -1.9765332 -1.9745869 -1.9745869 -1.9731606 -1.9731606 -0.3468216 -0.3468216 -0.1115465 -0.1115465 0.2077262 0.2077262 0.3735204 0.3735204 0.4455465 0.4455465 0.5167745 0.5167745 0.5418781 0.5418781 0.5716623 0.5716623 0.6213923 0.6213923 0.7541397 0.7541397 0.8264775 0.8264775 0.8618773 0.8618773 0.9696523 0.9696523 1.2939788 1.2939788 1.4030954 1.4030954 1.4641993 1.4641993 1.5238899 1.5238899 1.5313324 1.5313324 1.6812944 1.6812944 1.7282326 1.7282326 1.8056690 1.8056690 1.8547634 1.8547634 1.9539228 1.9539228 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= 0.00000 0.50000 0.13051 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252047 -5.7252047 -3.2453263 -3.2453263 -3.2396417 -3.2396417 -3.2141710 -3.2141710 -1.9871284 -1.9871284 -1.9839684 -1.9839684 -1.9828225 -1.9828225 -1.9816445 -1.9816445 -1.9781078 -1.9781078 -1.9778130 -1.9778130 -1.9770826 -1.9770826 -1.9765344 -1.9765344 -1.9745871 -1.9745871 -1.9731607 -1.9731607 -0.3469915 -0.3469915 -0.1116755 -0.1116755 0.2075687 0.2075687 0.3733980 0.3733980 0.4455688 0.4455688 0.5169377 0.5169377 0.5419115 0.5419115 0.5718300 0.5718300 0.6213615 0.6213615 0.7546585 0.7546585 0.8264662 0.8264662 0.8617625 0.8617625 0.9704824 0.9704824 1.2941370 1.2941370 1.4038605 1.4038605 1.4635584 1.4635584 1.5235670 1.5235670 1.5317432 1.5317432 1.6810721 1.6810721 1.7282608 1.7282608 1.8058563 1.8058563 1.8549742 1.8549742 1.9534598 1.9534598 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)) : 0.050 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= 0.00000 0.50000 0.12996 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252052 -5.7252052 -3.2453209 -3.2453209 -3.2396423 -3.2396423 -3.2141715 -3.2141715 -1.9871319 -1.9871319 -1.9839668 -1.9839668 -1.9828272 -1.9828272 -1.9816432 -1.9816432 -1.9781065 -1.9781065 -1.9778113 -1.9778113 -1.9770830 -1.9770830 -1.9765357 -1.9765357 -1.9745873 -1.9745873 -1.9731609 -1.9731609 -0.3471607 -0.3471607 -0.1118040 -0.1118040 0.2074118 0.2074118 0.3732759 0.3732759 0.4455911 0.4455911 0.5170984 0.5170984 0.5419451 0.5419451 0.5719982 0.5719982 0.6213304 0.6213304 0.7551776 0.7551776 0.8264562 0.8264562 0.8616481 0.8616481 0.9713128 0.9713128 1.2942927 1.2942927 1.4046237 1.4046237 1.4629106 1.4629106 1.5232438 1.5232438 1.5321620 1.5321620 1.6808404 1.6808404 1.7282878 1.7282878 1.8060556 1.8060556 1.8551899 1.8551899 1.9529933 1.9529933 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)) : 0.130 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= 0.00000 0.50000 0.12941 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252056 -5.7252056 -3.2453156 -3.2453156 -3.2396428 -3.2396428 -3.2141719 -3.2141719 -1.9871354 -1.9871354 -1.9839652 -1.9839652 -1.9828319 -1.9828319 -1.9816418 -1.9816418 -1.9781052 -1.9781052 -1.9778096 -1.9778096 -1.9770834 -1.9770834 -1.9765369 -1.9765369 -1.9745874 -1.9745874 -1.9731611 -1.9731611 -0.3473292 -0.3473292 -0.1119321 -0.1119321 0.2072554 0.2072554 0.3731541 0.3731541 0.4456133 0.4456133 0.5172567 0.5172567 0.5419788 0.5419788 0.5721666 0.5721666 0.6212991 0.6212991 0.7556968 0.7556968 0.8264476 0.8264476 0.8615342 0.8615342 0.9721434 0.9721434 1.2944458 1.2944458 1.4053846 1.4053846 1.4622564 1.4622564 1.5229221 1.5229221 1.5325869 1.5325869 1.6805991 1.6805991 1.7283141 1.7283141 1.8062670 1.8062670 1.8554103 1.8554103 1.9525230 1.9525230 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)) : 0.130 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= 0.00000 0.50000 0.12885 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252060 -5.7252060 -3.2453103 -3.2453103 -3.2396434 -3.2396434 -3.2141724 -3.2141724 -1.9871390 -1.9871390 -1.9839635 -1.9839635 -1.9828365 -1.9828365 -1.9816405 -1.9816405 -1.9781040 -1.9781040 -1.9778079 -1.9778079 -1.9770838 -1.9770838 -1.9765381 -1.9765381 -1.9745876 -1.9745876 -1.9731612 -1.9731612 -0.3474971 -0.3474971 -0.1120596 -0.1120596 0.2070997 0.2070997 0.3730326 0.3730326 0.4456353 0.4456353 0.5174126 0.5174126 0.5420127 0.5420127 0.5723353 0.5723353 0.6212674 0.6212674 0.7562161 0.7562161 0.8264405 0.8264405 0.8614208 0.8614208 0.9729741 0.9729741 1.2945963 1.2945963 1.4061428 1.4061428 1.4615964 1.4615964 1.5226033 1.5226033 1.5330165 1.5330165 1.6803480 1.6803480 1.7283400 1.7283400 1.8064903 1.8064903 1.8556351 1.8556351 1.9520491 1.9520491 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) : 0.1 Time for vector2 (hns) : 0.1 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12830 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252064 -5.7252064 -3.2453049 -3.2453049 -3.2396440 -3.2396440 -3.2141729 -3.2141729 -1.9871425 -1.9871425 -1.9839619 -1.9839619 -1.9828412 -1.9828412 -1.9816392 -1.9816392 -1.9781027 -1.9781027 -1.9778062 -1.9778062 -1.9770842 -1.9770842 -1.9765392 -1.9765392 -1.9745878 -1.9745878 -1.9731614 -1.9731614 -0.3476642 -0.3476642 -0.1121866 -0.1121866 0.2069446 0.2069446 0.3729114 0.3729114 0.4456573 0.4456573 0.5175661 0.5175661 0.5420467 0.5420467 0.5725043 0.5725043 0.6212355 0.6212355 0.7567355 0.7567355 0.8264348 0.8264348 0.8613079 0.8613079 0.9738049 0.9738049 1.2947443 1.2947443 1.4068979 1.4068979 1.4609314 1.4609314 1.5222882 1.5222882 1.5334495 1.5334495 1.6800870 1.6800870 1.7283660 1.7283660 1.8067255 1.8067255 1.8558642 1.8558642 1.9515716 1.9515716 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)) : 0.070 4652.295 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= 0.00000 0.50000 0.12775 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252068 -5.7252068 -3.2452997 -3.2452997 -3.2396446 -3.2396446 -3.2141734 -3.2141734 -1.9871459 -1.9871459 -1.9839603 -1.9839603 -1.9828458 -1.9828458 -1.9816379 -1.9816379 -1.9781014 -1.9781014 -1.9778045 -1.9778045 -1.9770846 -1.9770846 -1.9765404 -1.9765404 -1.9745880 -1.9745880 -1.9731616 -1.9731616 -0.3478307 -0.3478307 -0.1123132 -0.1123132 0.2067900 0.2067900 0.3727906 0.3727906 0.4456791 0.4456791 0.5177173 0.5177173 0.5420809 0.5420809 0.5726736 0.5726736 0.6212032 0.6212032 0.7572549 0.7572549 0.8264305 0.8264305 0.8611955 0.8611955 0.9746359 0.9746359 1.2948898 1.2948898 1.4076495 1.4076495 1.4602621 1.4602621 1.5219775 1.5219775 1.5338852 1.5338852 1.6798158 1.6798158 1.7283924 1.7283924 1.8069724 1.8069724 1.8560972 1.8560972 1.9510903 1.9510903 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)) : 0.050 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= 0.00000 0.50000 0.12720 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252072 -5.7252072 -3.2452944 -3.2452944 -3.2396451 -3.2396451 -3.2141738 -3.2141738 -1.9871494 -1.9871494 -1.9839587 -1.9839587 -1.9828504 -1.9828504 -1.9816366 -1.9816366 -1.9781002 -1.9781002 -1.9778028 -1.9778028 -1.9770850 -1.9770850 -1.9765416 -1.9765416 -1.9745881 -1.9745881 -1.9731617 -1.9731617 -0.3479964 -0.3479964 -0.1124392 -0.1124392 0.2066361 0.2066361 0.3726700 0.3726700 0.4457008 0.4457008 0.5178661 0.5178661 0.5421152 0.5421152 0.5728432 0.5728432 0.6211707 0.6211707 0.7577742 0.7577742 0.8264278 0.8264278 0.8610836 0.8610836 0.9754669 0.9754669 1.2950328 1.2950328 1.4083969 1.4083969 1.4595891 1.4595891 1.5216715 1.5216715 1.5343228 1.5343228 1.6795345 1.6795345 1.7284196 1.7284196 1.8072309 1.8072309 1.8563341 1.8563341 1.9506052 1.9506052 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) : 0.1 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)) : 0.130 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= 0.00000 0.50000 0.12665 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252076 -5.7252076 -3.2452891 -3.2452891 -3.2396457 -3.2396457 -3.2141743 -3.2141743 -1.9871529 -1.9871529 -1.9839571 -1.9839571 -1.9828550 -1.9828550 -1.9816353 -1.9816353 -1.9780989 -1.9780989 -1.9778011 -1.9778011 -1.9770854 -1.9770854 -1.9765428 -1.9765428 -1.9745883 -1.9745883 -1.9731619 -1.9731619 -0.3481615 -0.3481615 -0.1125648 -0.1125648 0.2064828 0.2064828 0.3725497 0.3725497 0.4457225 0.4457225 0.5180126 0.5180126 0.5421497 0.5421497 0.5730130 0.5730130 0.6211378 0.6211378 0.7582934 0.7582934 0.8264265 0.8264265 0.8609723 0.8609723 0.9762980 0.9762980 1.2951734 1.2951734 1.4091396 1.4091396 1.4589133 1.4589133 1.5213708 1.5213708 1.5347620 1.5347620 1.6792427 1.6792427 1.7284481 1.7284481 1.8075009 1.8075009 1.8565746 1.8565746 1.9501165 1.9501165 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)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12610 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252081 -5.7252081 -3.2452839 -3.2452839 -3.2396463 -3.2396463 -3.2141748 -3.2141748 -1.9871563 -1.9871563 -1.9839555 -1.9839555 -1.9828595 -1.9828595 -1.9816341 -1.9816341 -1.9780977 -1.9780977 -1.9777994 -1.9777994 -1.9770858 -1.9770858 -1.9765440 -1.9765440 -1.9745885 -1.9745885 -1.9731620 -1.9731620 -0.3483259 -0.3483259 -0.1126898 -0.1126898 0.2063301 0.2063301 0.3724298 0.3724298 0.4457440 0.4457440 0.5181569 0.5181569 0.5421843 0.5421843 0.5731831 0.5731831 0.6211047 0.6211047 0.7588125 0.7588125 0.8264268 0.8264268 0.8608616 0.8608616 0.9771292 0.9771292 1.2953117 1.2953117 1.4098769 1.4098769 1.4582355 1.4582355 1.5210754 1.5210754 1.5352022 1.5352022 1.6789405 1.6789405 1.7284781 1.7284781 1.8077821 1.8077821 1.8568185 1.8568185 1.9496240 1.9496240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12555 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252085 -5.7252085 -3.2452794 -3.2452794 -3.2396470 -3.2396470 -3.2141753 -3.2141753 -1.9871678 -1.9871678 -1.9839629 -1.9839629 -1.9829002 -1.9829002 -1.9816481 -1.9816481 -1.9781007 -1.9781007 -1.9778115 -1.9778115 -1.9770862 -1.9770862 -1.9765480 -1.9765480 -1.9745897 -1.9745897 -1.9731630 -1.9731630 -0.3484896 -0.3484896 -0.1128145 -0.1128145 0.2061775 0.2061775 0.3723085 0.3723085 0.4457648 0.4457648 0.5182960 0.5182960 0.5422161 0.5422161 0.5733504 0.5733504 0.6210705 0.6210705 0.7593308 0.7593308 0.8264278 0.8264278 0.8607508 0.8607508 0.9779581 0.9779581 1.2954473 1.2954473 1.4106075 1.4106075 1.4575545 1.4575545 1.5207852 1.5207852 1.5356412 1.5356412 1.6786249 1.6786249 1.7285090 1.7285090 1.8080737 1.8080737 1.8570639 1.8570639 1.9491265 1.9491265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12500 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252089 -5.7252089 -3.2452742 -3.2452742 -3.2396476 -3.2396476 -3.2141758 -3.2141758 -1.9871713 -1.9871713 -1.9839614 -1.9839614 -1.9829048 -1.9829048 -1.9816469 -1.9816469 -1.9780995 -1.9780995 -1.9778099 -1.9778099 -1.9770866 -1.9770866 -1.9765492 -1.9765492 -1.9745899 -1.9745899 -1.9731631 -1.9731631 -0.3486525 -0.3486525 -0.1129386 -0.1129386 0.2060260 0.2060260 0.3721892 0.3721892 0.4457860 0.4457860 0.5184357 0.5184357 0.5422510 0.5422510 0.5735210 0.5735210 0.6210368 0.6210368 0.7598493 0.7598493 0.8264313 0.8264313 0.8606413 0.8606413 0.9787892 0.9787892 1.2955809 1.2955809 1.4113319 1.4113319 1.4568755 1.4568755 1.5205010 1.5205010 1.5360825 1.5360825 1.6783016 1.6783016 1.7285433 1.7285433 1.8083769 1.8083769 1.8573142 1.8573142 1.9486264 1.9486264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12445 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252093 -5.7252093 -3.2452690 -3.2452690 -3.2396481 -3.2396481 -3.2141762 -3.2141762 -1.9871747 -1.9871747 -1.9839598 -1.9839598 -1.9829093 -1.9829093 -1.9816457 -1.9816457 -1.9780983 -1.9780983 -1.9778083 -1.9778083 -1.9770870 -1.9770870 -1.9765503 -1.9765503 -1.9745901 -1.9745901 -1.9731633 -1.9731633 -0.3488148 -0.3488148 -0.1130621 -0.1130621 0.2058751 0.2058751 0.3720702 0.3720702 0.4458072 0.4458072 0.5185732 0.5185732 0.5422859 0.5422859 0.5736918 0.5736918 0.6210028 0.6210028 0.7603675 0.7603675 0.8264365 0.8264365 0.8605324 0.8605324 0.9796203 0.9796203 1.2957121 1.2957121 1.4120486 1.4120486 1.4561977 1.4561977 1.5202225 1.5202225 1.5365238 1.5365238 1.6779676 1.6779676 1.7285803 1.7285803 1.8086908 1.8086908 1.8575674 1.8575674 1.9481226 1.9481226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12390 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252097 -5.7252097 -3.2452638 -3.2452638 -3.2396487 -3.2396487 -3.2141767 -3.2141767 -1.9871781 -1.9871781 -1.9839583 -1.9839583 -1.9829139 -1.9829139 -1.9816445 -1.9816445 -1.9780971 -1.9780971 -1.9778067 -1.9778067 -1.9770874 -1.9770874 -1.9765515 -1.9765515 -1.9745902 -1.9745902 -1.9731634 -1.9731634 -0.3489764 -0.3489764 -0.1131852 -0.1131852 0.2057248 0.2057248 0.3719516 0.3719516 0.4458283 0.4458283 0.5187085 0.5187085 0.5423210 0.5423210 0.5738628 0.5738628 0.6209685 0.6209685 0.7608853 0.7608853 0.8264433 0.8264433 0.8604241 0.8604241 0.9804513 0.9804513 1.2958411 1.2958411 1.4127566 1.4127566 1.4555221 1.4555221 1.5199498 1.5199498 1.5369650 1.5369650 1.6776229 1.6776229 1.7286202 1.7286202 1.8090152 1.8090152 1.8578235 1.8578235 1.9476150 1.9476150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12335 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252101 -5.7252101 -3.2452587 -3.2452587 -3.2396492 -3.2396492 -3.2141772 -3.2141772 -1.9871815 -1.9871815 -1.9839567 -1.9839567 -1.9829184 -1.9829184 -1.9816432 -1.9816432 -1.9780958 -1.9780958 -1.9778050 -1.9778050 -1.9770878 -1.9770878 -1.9765526 -1.9765526 -1.9745904 -1.9745904 -1.9731636 -1.9731636 -0.3491373 -0.3491373 -0.1133077 -0.1133077 0.2055751 0.2055751 0.3718333 0.3718333 0.4458493 0.4458493 0.5188416 0.5188416 0.5423562 0.5423562 0.5740339 0.5740339 0.6209338 0.6209338 0.7614026 0.7614026 0.8264518 0.8264518 0.8603164 0.8603164 0.9812822 0.9812822 1.2959678 1.2959678 1.4134547 1.4134547 1.4548500 1.4548500 1.5196829 1.5196829 1.5374058 1.5374058 1.6772675 1.6772675 1.7286635 1.7286635 1.8093498 1.8093498 1.8580822 1.8580822 1.9471036 1.9471036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12280 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252105 -5.7252105 -3.2452536 -3.2452536 -3.2396498 -3.2396498 -3.2141776 -3.2141776 -1.9871849 -1.9871849 -1.9839552 -1.9839552 -1.9829230 -1.9829230 -1.9816420 -1.9816420 -1.9780946 -1.9780946 -1.9778034 -1.9778034 -1.9770882 -1.9770882 -1.9765537 -1.9765537 -1.9745906 -1.9745906 -1.9731637 -1.9731637 -0.3492975 -0.3492975 -0.1134298 -0.1134298 0.2054261 0.2054261 0.3717153 0.3717153 0.4458701 0.4458701 0.5189726 0.5189726 0.5423914 0.5423914 0.5742053 0.5742053 0.6208989 0.6208989 0.7619194 0.7619194 0.8264621 0.8264621 0.8602095 0.8602095 0.9821130 0.9821130 1.2960923 1.2960923 1.4141417 1.4141417 1.4541829 1.4541829 1.5194218 1.5194218 1.5378462 1.5378462 1.6769014 1.6769014 1.7287103 1.7287103 1.8096945 1.8096945 1.8583433 1.8583433 1.9465885 1.9465885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12225 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252109 -5.7252109 -3.2452485 -3.2452485 -3.2396504 -3.2396504 -3.2141781 -3.2141781 -1.9871883 -1.9871883 -1.9839537 -1.9839537 -1.9829275 -1.9829275 -1.9816408 -1.9816408 -1.9780934 -1.9780934 -1.9778018 -1.9778018 -1.9770886 -1.9770886 -1.9765549 -1.9765549 -1.9745908 -1.9745908 -1.9731639 -1.9731639 -0.3494570 -0.3494570 -0.1135513 -0.1135513 0.2052776 0.2052776 0.3715977 0.3715977 0.4458909 0.4458909 0.5191014 0.5191014 0.5424268 0.5424268 0.5743768 0.5743768 0.6208637 0.6208637 0.7624355 0.7624355 0.8264741 0.8264741 0.8601032 0.8601032 0.9829437 0.9829437 1.2962146 1.2962146 1.4148162 1.4148162 1.4535223 1.4535223 1.5191664 1.5191664 1.5382859 1.5382859 1.6765246 1.6765246 1.7287611 1.7287611 1.8100490 1.8100490 1.8586069 1.8586069 1.9460695 1.9460695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12170 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252113 -5.7252113 -3.2452434 -3.2452434 -3.2396509 -3.2396509 -3.2141785 -3.2141785 -1.9871917 -1.9871917 -1.9839521 -1.9839521 -1.9829320 -1.9829320 -1.9816396 -1.9816396 -1.9780922 -1.9780922 -1.9778002 -1.9778002 -1.9770890 -1.9770890 -1.9765560 -1.9765560 -1.9745909 -1.9745909 -1.9731640 -1.9731640 -0.3496158 -0.3496158 -0.1136724 -0.1136724 0.2051298 0.2051298 0.3714804 0.3714804 0.4459115 0.4459115 0.5192281 0.5192281 0.5424622 0.5424622 0.5745485 0.5745485 0.6208282 0.6208282 0.7629510 0.7629510 0.8264879 0.8264879 0.8599977 0.8599977 0.9837742 0.9837742 1.2963347 1.2963347 1.4154766 1.4154766 1.4528701 1.4528701 1.5189168 1.5189168 1.5387247 1.5387247 1.6761371 1.6761371 1.7288160 1.7288160 1.8104130 1.8104130 1.8588727 1.8588727 1.9455467 1.9455467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12115 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252117 -5.7252117 -3.2452383 -3.2452383 -3.2396515 -3.2396515 -3.2141790 -3.2141790 -1.9871950 -1.9871950 -1.9839506 -1.9839506 -1.9829364 -1.9829364 -1.9816384 -1.9816384 -1.9780910 -1.9780910 -1.9777986 -1.9777986 -1.9770893 -1.9770893 -1.9765571 -1.9765571 -1.9745911 -1.9745911 -1.9731642 -1.9731642 -0.3497739 -0.3497739 -0.1137930 -0.1137930 0.2049825 0.2049825 0.3713635 0.3713635 0.4459320 0.4459320 0.5193527 0.5193527 0.5424978 0.5424978 0.5747204 0.5747204 0.6207924 0.6207924 0.7634658 0.7634658 0.8265035 0.8265035 0.8598929 0.8598929 0.9846045 0.9846045 1.2964527 1.2964527 1.4161211 1.4161211 1.4522282 1.4522282 1.5186730 1.5186730 1.5391626 1.5391626 1.6757391 1.6757391 1.7288753 1.7288753 1.8107864 1.8107864 1.8591405 1.8591405 1.9450202 1.9450202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12059 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252121 -5.7252121 -3.2452332 -3.2452332 -3.2396520 -3.2396520 -3.2141794 -3.2141794 -1.9871984 -1.9871984 -1.9839491 -1.9839491 -1.9829409 -1.9829409 -1.9816372 -1.9816372 -1.9780898 -1.9780898 -1.9777970 -1.9777970 -1.9770897 -1.9770897 -1.9765582 -1.9765582 -1.9745913 -1.9745913 -1.9731643 -1.9731643 -0.3499313 -0.3499313 -0.1139130 -0.1139130 0.2048359 0.2048359 0.3712469 0.3712469 0.4459525 0.4459525 0.5194753 0.5194753 0.5425334 0.5425334 0.5748924 0.5748924 0.6207563 0.6207563 0.7639798 0.7639798 0.8265210 0.8265210 0.8597888 0.8597888 0.9854346 0.9854346 1.2965687 1.2965687 1.4167477 1.4167477 1.4515987 1.4515987 1.5184348 1.5184348 1.5395994 1.5395994 1.6753304 1.6753304 1.7289392 1.7289392 1.8111688 1.8111688 1.8594104 1.8594104 1.9444899 1.9444899 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)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12004 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252125 -5.7252125 -3.2452278 -3.2452278 -3.2396526 -3.2396526 -3.2141799 -3.2141799 -1.9871746 -1.9871746 -1.9839353 -1.9839353 -1.9829307 -1.9829307 -1.9816138 -1.9816138 -1.9780726 -1.9780726 -1.9777922 -1.9777922 -1.9770878 -1.9770878 -1.9765543 -1.9765543 -1.9745887 -1.9745887 -1.9731612 -1.9731612 -0.3500878 -0.3500878 -0.1140325 -0.1140325 0.2046900 0.2046900 0.3711309 0.3711309 0.4459732 0.4459732 0.5195972 0.5195972 0.5425710 0.5425710 0.5750670 0.5750670 0.6207204 0.6207204 0.7644931 0.7644931 0.8265410 0.8265410 0.8596865 0.8596865 0.9862672 0.9862672 1.2966830 1.2966830 1.4173636 1.4173636 1.4509878 1.4509878 1.5182030 1.5182030 1.5400398 1.5400398 1.6749135 1.6749135 1.7290126 1.7290126 1.8115616 1.8115616 1.8596848 1.8596848 1.9439584 1.9439584 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= 0.00000 0.50000 0.11949 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252129 -5.7252129 -3.2452228 -3.2452228 -3.2396531 -3.2396531 -3.2141803 -3.2141803 -1.9871779 -1.9871779 -1.9839338 -1.9839338 -1.9829352 -1.9829352 -1.9816127 -1.9816127 -1.9780714 -1.9780714 -1.9777906 -1.9777906 -1.9770882 -1.9770882 -1.9765554 -1.9765554 -1.9745888 -1.9745888 -1.9731614 -1.9731614 -0.3502438 -0.3502438 -0.1141516 -0.1141516 0.2045446 0.2045446 0.3710150 0.3710150 0.4459935 0.4459935 0.5197157 0.5197157 0.5426068 0.5426068 0.5752392 0.5752392 0.6206837 0.6206837 0.7650052 0.7650052 0.8265624 0.8265624 0.8595839 0.8595839 0.9870968 0.9870968 1.2967948 1.2967948 1.4179472 1.4179472 1.4503909 1.4503909 1.5179761 1.5179761 1.5404741 1.5404741 1.6744840 1.6744840 1.7290865 1.7290865 1.8119613 1.8119613 1.8599583 1.8599583 1.9434205 1.9434205 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= 0.00000 0.50000 0.11894 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252133 -5.7252133 -3.2452178 -3.2452178 -3.2396536 -3.2396536 -3.2141808 -3.2141808 -1.9871813 -1.9871813 -1.9839324 -1.9839324 -1.9829396 -1.9829396 -1.9816116 -1.9816116 -1.9780703 -1.9780703 -1.9777890 -1.9777890 -1.9770886 -1.9770886 -1.9765565 -1.9765565 -1.9745890 -1.9745890 -1.9731615 -1.9731615 -0.3503991 -0.3503991 -0.1142701 -0.1142701 0.2043998 0.2043998 0.3708995 0.3708995 0.4460136 0.4460136 0.5198322 0.5198322 0.5426426 0.5426426 0.5754116 0.5754116 0.6206467 0.6206467 0.7655164 0.7655164 0.8265856 0.8265856 0.8594822 0.8594822 0.9879261 0.9879261 1.2969046 1.2969046 1.4185054 1.4185054 1.4498144 1.4498144 1.5177547 1.5177547 1.5409070 1.5409070 1.6740442 1.6740442 1.7291657 1.7291657 1.8123693 1.8123693 1.8602334 1.8602334 1.9428790 1.9428790 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 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= 0.00000 0.50000 0.11839 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252136 -5.7252136 -3.2452128 -3.2452128 -3.2396542 -3.2396542 -3.2141812 -3.2141812 -1.9871846 -1.9871846 -1.9839309 -1.9839309 -1.9829440 -1.9829440 -1.9816105 -1.9816105 -1.9780692 -1.9780692 -1.9777874 -1.9777874 -1.9770890 -1.9770890 -1.9765576 -1.9765576 -1.9745892 -1.9745892 -1.9731617 -1.9731617 -0.3505537 -0.3505537 -0.1143881 -0.1143881 0.2042556 0.2042556 0.3707844 0.3707844 0.4460336 0.4460336 0.5199468 0.5199468 0.5426785 0.5426785 0.5755840 0.5755840 0.6206095 0.6206095 0.7660264 0.7660264 0.8266109 0.8266109 0.8593813 0.8593813 0.9887551 0.9887551 1.2970123 1.2970123 1.4190349 1.4190349 1.4492618 1.4492618 1.5175388 1.5175388 1.5413384 1.5413384 1.6735942 1.6735942 1.7292503 1.7292503 1.8127853 1.8127853 1.8605101 1.8605101 1.9423336 1.9423336 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)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11784 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252140 -5.7252140 -3.2452079 -3.2452079 -3.2396547 -3.2396547 -3.2141816 -3.2141816 -1.9871880 -1.9871880 -1.9839295 -1.9839295 -1.9829484 -1.9829484 -1.9816093 -1.9816093 -1.9780680 -1.9780680 -1.9777859 -1.9777859 -1.9770893 -1.9770893 -1.9765587 -1.9765587 -1.9745894 -1.9745894 -1.9731618 -1.9731618 -0.3507076 -0.3507076 -0.1145056 -0.1145056 0.2041121 0.2041121 0.3706696 0.3706696 0.4460535 0.4460535 0.5200594 0.5200594 0.5427144 0.5427144 0.5757565 0.5757565 0.6205719 0.6205719 0.7665353 0.7665353 0.8266383 0.8266383 0.8592813 0.8592813 0.9895838 0.9895838 1.2971181 1.2971181 1.4195323 1.4195323 1.4487364 1.4487364 1.5173284 1.5173284 1.5417683 1.5417683 1.6731343 1.6731343 1.7293405 1.7293405 1.8132090 1.8132090 1.8607883 1.8607883 1.9417846 1.9417846 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)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11729 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252144 -5.7252144 -3.2452029 -3.2452029 -3.2396553 -3.2396553 -3.2141821 -3.2141821 -1.9871913 -1.9871913 -1.9839280 -1.9839280 -1.9829528 -1.9829528 -1.9816082 -1.9816082 -1.9780669 -1.9780669 -1.9777843 -1.9777843 -1.9770897 -1.9770897 -1.9765598 -1.9765598 -1.9745895 -1.9745895 -1.9731620 -1.9731620 -0.3508608 -0.3508608 -0.1146227 -0.1146227 0.2039691 0.2039691 0.3705552 0.3705552 0.4460733 0.4460733 0.5201701 0.5201701 0.5427503 0.5427503 0.5759291 0.5759291 0.6205341 0.6205341 0.7670429 0.7670429 0.8266677 0.8266677 0.8591821 0.8591821 0.9904122 0.9904122 1.2972220 1.2972220 1.4199940 1.4199940 1.4482423 1.4482423 1.5171234 1.5171234 1.5421964 1.5421964 1.6726646 1.6726646 1.7294364 1.7294364 1.8136402 1.8136402 1.8610678 1.8610678 1.9412319 1.9412319 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)) : 0.120 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= 0.00000 0.50000 0.11674 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252148 -5.7252148 -3.2451980 -3.2451980 -3.2396556 -3.2396556 -3.2141823 -3.2141823 -1.9871907 -1.9871907 -1.9839248 -1.9839248 -1.9829531 -1.9829531 -1.9815952 -1.9815952 -1.9780603 -1.9780603 -1.9777826 -1.9777826 -1.9770899 -1.9770899 -1.9765284 -1.9765284 -1.9745868 -1.9745868 -1.9731551 -1.9731551 -0.3510133 -0.3510133 -0.1147390 -0.1147390 0.2038269 0.2038269 0.3704413 0.3704413 0.4460944 0.4460944 0.5202805 0.5202805 0.5427866 0.5427866 0.5761023 0.5761023 0.6204966 0.6204966 0.7675506 0.7675506 0.8267012 0.8267012 0.8590842 0.8590842 0.9912402 0.9912402 1.2973244 1.2973244 1.4204168 1.4204168 1.4477837 1.4477837 1.5169250 1.5169250 1.5426244 1.5426244 1.6721853 1.6721853 1.7295387 1.7295387 1.8140793 1.8140793 1.8613496 1.8613496 1.9406762 1.9406762 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= 0.00000 0.50000 0.11619 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252152 -5.7252152 -3.2451931 -3.2451931 -3.2396561 -3.2396561 -3.2141828 -3.2141828 -1.9871940 -1.9871940 -1.9839234 -1.9839234 -1.9829575 -1.9829575 -1.9815940 -1.9815940 -1.9780592 -1.9780592 -1.9777811 -1.9777811 -1.9770903 -1.9770903 -1.9765295 -1.9765295 -1.9745869 -1.9745869 -1.9731553 -1.9731553 -0.3511651 -0.3511651 -0.1148550 -0.1148550 0.2036852 0.2036852 0.3703276 0.3703276 0.4461140 0.4461140 0.5203875 0.5203875 0.5428226 0.5428226 0.5762750 0.5762750 0.6204582 0.6204582 0.7680555 0.7680555 0.8267349 0.8267349 0.8589869 0.8589869 0.9920678 0.9920678 1.2974244 1.2974244 1.4207948 1.4207948 1.4473646 1.4473646 1.5167307 1.5167307 1.5430490 1.5430490 1.6716964 1.6716964 1.7296463 1.7296463 1.8145247 1.8145247 1.8616316 1.8616316 1.9401162 1.9401162 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= 0.00000 0.50000 0.11564 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252156 -5.7252156 -3.2451882 -3.2451882 -3.2396566 -3.2396566 -3.2141832 -3.2141832 -1.9871973 -1.9871973 -1.9839219 -1.9839219 -1.9829618 -1.9829618 -1.9815929 -1.9815929 -1.9780581 -1.9780581 -1.9777795 -1.9777795 -1.9770907 -1.9770907 -1.9765306 -1.9765306 -1.9745871 -1.9745871 -1.9731554 -1.9731554 -0.3513162 -0.3513162 -0.1149705 -0.1149705 0.2035441 0.2035441 0.3702144 0.3702144 0.4461335 0.4461335 0.5204926 0.5204926 0.5428586 0.5428586 0.5764478 0.5764478 0.6204195 0.6204195 0.7685590 0.7685590 0.8267707 0.8267707 0.8588904 0.8588904 0.9928949 0.9928949 1.2975226 1.2975226 1.4211244 1.4211244 1.4469895 1.4469895 1.5165417 1.5165417 1.5434717 1.5434717 1.6711981 1.6711981 1.7297599 1.7297599 1.8149767 1.8149767 1.8619148 1.8619148 1.9395525 1.9395525 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= 0.00000 0.50000 0.11509 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252159 -5.7252159 -3.2451833 -3.2451833 -3.2396572 -3.2396572 -3.2141836 -3.2141836 -1.9872006 -1.9872006 -1.9839205 -1.9839205 -1.9829661 -1.9829661 -1.9815918 -1.9815918 -1.9780569 -1.9780569 -1.9777780 -1.9777780 -1.9770911 -1.9770911 -1.9765317 -1.9765317 -1.9745873 -1.9745873 -1.9731556 -1.9731556 -0.3514666 -0.3514666 -0.1150855 -0.1150855 0.2034037 0.2034037 0.3701015 0.3701015 0.4461529 0.4461529 0.5205958 0.5205958 0.5428947 0.5428947 0.5766206 0.5766206 0.6203805 0.6203805 0.7690609 0.7690609 0.8268087 0.8268087 0.8587949 0.8587949 0.9937216 0.9937216 1.2976189 1.2976189 1.4214013 1.4214013 1.4466629 1.4466629 1.5163579 1.5163579 1.5438924 1.5438924 1.6706907 1.6706907 1.7298796 1.7298796 1.8154351 1.8154351 1.8621990 1.8621990 1.9389852 1.9389852 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)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11454 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252163 -5.7252163 -3.2451784 -3.2451784 -3.2396577 -3.2396577 -3.2141841 -3.2141841 -1.9872038 -1.9872038 -1.9839191 -1.9839191 -1.9829704 -1.9829704 -1.9815907 -1.9815907 -1.9780558 -1.9780558 -1.9777764 -1.9777764 -1.9770914 -1.9770914 -1.9765329 -1.9765329 -1.9745874 -1.9745874 -1.9731557 -1.9731557 -0.3516163 -0.3516163 -0.1152000 -0.1152000 0.2032639 0.2032639 0.3699890 0.3699890 0.4461721 0.4461721 0.5206973 0.5206973 0.5429308 0.5429308 0.5767935 0.5767935 0.6203412 0.6203412 0.7695612 0.7695612 0.8268491 0.8268491 0.8587003 0.8587003 0.9945478 0.9945478 1.2977134 1.2977134 1.4216216 1.4216216 1.4463890 1.4463890 1.5161793 1.5161793 1.5443111 1.5443111 1.6701744 1.6701744 1.7300055 1.7300055 1.8158996 1.8158996 1.8624842 1.8624842 1.9384144 1.9384144 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= 0.00000 0.50000 0.11399 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252167 -5.7252167 -3.2451736 -3.2451736 -3.2396582 -3.2396582 -3.2141845 -3.2141845 -1.9872071 -1.9872071 -1.9839176 -1.9839176 -1.9829747 -1.9829747 -1.9815896 -1.9815896 -1.9780547 -1.9780547 -1.9777749 -1.9777749 -1.9770918 -1.9770918 -1.9765340 -1.9765340 -1.9745876 -1.9745876 -1.9731559 -1.9731559 -0.3517653 -0.3517653 -0.1153139 -0.1153139 0.2031247 0.2031247 0.3698769 0.3698769 0.4461913 0.4461913 0.5207970 0.5207970 0.5429669 0.5429669 0.5769663 0.5769663 0.6203016 0.6203016 0.7700597 0.7700597 0.8268917 0.8268917 0.8586068 0.8586068 0.9953735 0.9953735 1.2978061 1.2978061 1.4217814 1.4217814 1.4461715 1.4461715 1.5160059 1.5160059 1.5447277 1.5447277 1.6696494 1.6696494 1.7301375 1.7301375 1.8163700 1.8163700 1.8627703 1.8627703 1.9378401 1.9378401 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= 0.00000 0.50000 0.11344 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252171 -5.7252171 -3.2451688 -3.2451688 -3.2396587 -3.2396587 -3.2141849 -3.2141849 -1.9872103 -1.9872103 -1.9839162 -1.9839162 -1.9829790 -1.9829790 -1.9815885 -1.9815885 -1.9780536 -1.9780536 -1.9777734 -1.9777734 -1.9770922 -1.9770922 -1.9765351 -1.9765351 -1.9745878 -1.9745878 -1.9731560 -1.9731560 -0.3519136 -0.3519136 -0.1154274 -0.1154274 0.2029861 0.2029861 0.3697652 0.3697652 0.4462104 0.4462104 0.5208949 0.5208949 0.5430029 0.5430029 0.5771392 0.5771392 0.6202617 0.6202617 0.7705565 0.7705565 0.8269366 0.8269366 0.8585142 0.8585142 0.9961987 0.9961987 1.2978970 1.2978970 1.4218778 1.4218778 1.4460138 1.4460138 1.5158377 1.5158377 1.5451422 1.5451422 1.6691159 1.6691159 1.7302758 1.7302758 1.8168459 1.8168459 1.8630572 1.8630572 1.9372623 1.9372623 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 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= 0.00000 0.50000 0.11289 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252175 -5.7252175 -3.2451640 -3.2451640 -3.2396593 -3.2396593 -3.2141854 -3.2141854 -1.9872136 -1.9872136 -1.9839148 -1.9839148 -1.9829832 -1.9829832 -1.9815874 -1.9815874 -1.9780525 -1.9780525 -1.9777719 -1.9777719 -1.9770926 -1.9770926 -1.9765362 -1.9765362 -1.9745879 -1.9745879 -1.9731562 -1.9731562 -0.3520612 -0.3520612 -0.1155403 -0.1155403 0.2028481 0.2028481 0.3696539 0.3696539 0.4462293 0.4462293 0.5209912 0.5209912 0.5430390 0.5430390 0.5773120 0.5773120 0.6202216 0.6202216 0.7710514 0.7710514 0.8269840 0.8269840 0.8584228 0.8584228 0.9970234 0.9970234 1.2979862 1.2979862 1.4219084 1.4219084 1.4459179 1.4459179 1.5156745 1.5156745 1.5455544 1.5455544 1.6685742 1.6685742 1.7304204 1.7304204 1.8173272 1.8173272 1.8633449 1.8633449 1.9366811 1.9366811 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= 0.00000 0.50000 0.11233 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252178 -5.7252178 -3.2451592 -3.2451592 -3.2396597 -3.2396597 -3.2141858 -3.2141858 -1.9872165 -1.9872165 -1.9839009 -1.9839009 -1.9829875 -1.9829875 -1.9815687 -1.9815687 -1.9780482 -1.9780482 -1.9777613 -1.9777613 -1.9770876 -1.9770876 -1.9765341 -1.9765341 -1.9745838 -1.9745838 -1.9731560 -1.9731560 -0.3522081 -0.3522081 -0.1156525 -0.1156525 0.2027108 0.2027108 0.3695431 0.3695431 0.4462486 0.4462486 0.5210858 0.5210858 0.5430763 0.5430763 0.5774859 0.5774859 0.6201816 0.6201816 0.7715444 0.7715444 0.8270343 0.8270343 0.8583324 0.8583324 0.9978476 0.9978476 1.2980742 1.2980742 1.4218723 1.4218723 1.4458864 1.4458864 1.5155170 1.5155170 1.5459645 1.5459645 1.6680248 1.6680248 1.7305714 1.7305714 1.8178135 1.8178135 1.8636335 1.8636335 1.9360986 1.9360986 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) : 0.0 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= 0.00000 0.50000 0.11178 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252182 -5.7252182 -3.2451544 -3.2451544 -3.2396602 -3.2396602 -3.2141862 -3.2141862 -1.9872197 -1.9872197 -1.9838995 -1.9838995 -1.9829917 -1.9829917 -1.9815677 -1.9815677 -1.9780471 -1.9780471 -1.9777598 -1.9777598 -1.9770880 -1.9770880 -1.9765352 -1.9765352 -1.9745840 -1.9745840 -1.9731561 -1.9731561 -0.3523542 -0.3523542 -0.1157644 -0.1157644 0.2025741 0.2025741 0.3694326 0.3694326 0.4462673 0.4462673 0.5211786 0.5211786 0.5431123 0.5431123 0.5776587 0.5776587 0.6201408 0.6201408 0.7720352 0.7720352 0.8270866 0.8270866 0.8582430 0.8582430 0.9986711 0.9986711 1.2981599 1.2981599 1.4217685 1.4217685 1.4459175 1.4459175 1.5153640 1.5153640 1.5463722 1.5463722 1.6674672 1.6674672 1.7307284 1.7307284 1.8183046 1.8183046 1.8639225 1.8639225 1.9355107 1.9355107 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= 0.00000 0.50000 0.11123 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252185 -5.7252185 -3.2451497 -3.2451497 -3.2396608 -3.2396608 -3.2141866 -3.2141866 -1.9872229 -1.9872229 -1.9838981 -1.9838981 -1.9829959 -1.9829959 -1.9815666 -1.9815666 -1.9780460 -1.9780460 -1.9777584 -1.9777584 -1.9770884 -1.9770884 -1.9765363 -1.9765363 -1.9745841 -1.9745841 -1.9731563 -1.9731563 -0.3524997 -0.3524997 -0.1158758 -0.1158758 0.2024380 0.2024380 0.3693225 0.3693225 0.4462860 0.4462860 0.5212698 0.5212698 0.5431484 0.5431484 0.5778314 0.5778314 0.6200998 0.6200998 0.7725239 0.7725239 0.8271413 0.8271413 0.8581548 0.8581548 0.9994940 0.9994940 1.2982440 1.2982440 1.4215984 1.4215984 1.4460114 1.4460114 1.5152161 1.5152161 1.5467775 1.5467775 1.6669021 1.6669021 1.7308918 1.7308918 1.8188001 1.8188001 1.8642123 1.8642123 1.9349196 1.9349196 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= 0.00000 0.50000 0.11068 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252189 -5.7252189 -3.2451450 -3.2451450 -3.2396613 -3.2396613 -3.2141871 -3.2141871 -1.9872261 -1.9872261 -1.9838967 -1.9838967 -1.9830000 -1.9830000 -1.9815655 -1.9815655 -1.9780449 -1.9780449 -1.9777569 -1.9777569 -1.9770888 -1.9770888 -1.9765373 -1.9765373 -1.9745843 -1.9745843 -1.9731564 -1.9731564 -0.3526445 -0.3526445 -0.1159867 -0.1159867 0.2023026 0.2023026 0.3692128 0.3692128 0.4463045 0.4463045 0.5213593 0.5213593 0.5431844 0.5431844 0.5780042 0.5780042 0.6200585 0.6200585 0.7730104 0.7730104 0.8271985 0.8271985 0.8580678 0.8580678 1.0003162 1.0003162 1.2983263 1.2983263 1.4213639 1.4213639 1.4461661 1.4461661 1.5150733 1.5150733 1.5471804 1.5471804 1.6663296 1.6663296 1.7310614 1.7310614 1.8192998 1.8192998 1.8645025 1.8645025 1.9343253 1.9343253 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= 0.00000 0.50000 0.11013 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252193 -5.7252193 -3.2451403 -3.2451403 -3.2396618 -3.2396618 -3.2141875 -3.2141875 -1.9872293 -1.9872293 -1.9838953 -1.9838953 -1.9830042 -1.9830042 -1.9815645 -1.9815645 -1.9780438 -1.9780438 -1.9777554 -1.9777554 -1.9770892 -1.9770892 -1.9765384 -1.9765384 -1.9745845 -1.9745845 -1.9731566 -1.9731566 -0.3527886 -0.3527886 -0.1160971 -0.1160971 0.2021678 0.2021678 0.3691035 0.3691035 0.4463230 0.4463230 0.5214473 0.5214473 0.5432204 0.5432204 0.5781768 0.5781768 0.6200169 0.6200169 0.7734945 0.7734945 0.8272583 0.8272583 0.8579819 0.8579819 1.0011378 1.0011378 1.2984070 1.2984070 1.4210677 1.4210677 1.4463790 1.4463790 1.5149356 1.5149356 1.5475809 1.5475809 1.6657501 1.6657501 1.7312372 1.7312372 1.8198035 1.8198035 1.8647933 1.8647933 1.9337279 1.9337279 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= 0.00000 0.50000 0.10958 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252196 -5.7252196 -3.2451356 -3.2451356 -3.2396623 -3.2396623 -3.2141879 -3.2141879 -1.9872324 -1.9872324 -1.9838939 -1.9838939 -1.9830084 -1.9830084 -1.9815634 -1.9815634 -1.9780427 -1.9780427 -1.9777539 -1.9777539 -1.9770896 -1.9770896 -1.9765395 -1.9765395 -1.9745847 -1.9745847 -1.9731567 -1.9731567 -0.3529320 -0.3529320 -0.1162069 -0.1162069 0.2020336 0.2020336 0.3689947 0.3689947 0.4463413 0.4463413 0.5215336 0.5215336 0.5432563 0.5432563 0.5783494 0.5783494 0.6199750 0.6199750 0.7739763 0.7739763 0.8273207 0.8273207 0.8578972 0.8578972 1.0019587 1.0019587 1.2984861 1.2984861 1.4207133 1.4207133 1.4466467 1.4466467 1.5148029 1.5148029 1.5479788 1.5479788 1.6651639 1.6651639 1.7314193 1.7314193 1.8203109 1.8203109 1.8650845 1.8650845 1.9331274 1.9331274 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= 0.00000 0.50000 0.10903 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252200 -5.7252200 -3.2451309 -3.2451309 -3.2396628 -3.2396628 -3.2141883 -3.2141883 -1.9872356 -1.9872356 -1.9838926 -1.9838926 -1.9830125 -1.9830125 -1.9815624 -1.9815624 -1.9780417 -1.9780417 -1.9777524 -1.9777524 -1.9770900 -1.9770900 -1.9765405 -1.9765405 -1.9745848 -1.9745848 -1.9731569 -1.9731569 -0.3530746 -0.3530746 -0.1163163 -0.1163163 0.2019000 0.2019000 0.3688862 0.3688862 0.4463596 0.4463596 0.5216184 0.5216184 0.5432922 0.5432922 0.5785220 0.5785220 0.6199329 0.6199329 0.7744555 0.7744555 0.8273858 0.8273858 0.8578137 0.8578137 1.0027789 1.0027789 1.2985636 1.2985636 1.4203046 1.4203046 1.4469652 1.4469652 1.5146752 1.5146752 1.5483742 1.5483742 1.6645710 1.6645710 1.7316075 1.7316075 1.8208216 1.8208216 1.8653762 1.8653762 1.9325241 1.9325241 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= 0.00000 0.50000 0.10848 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252204 -5.7252204 -3.2451263 -3.2451263 -3.2396633 -3.2396633 -3.2141887 -3.2141887 -1.9872387 -1.9872387 -1.9838912 -1.9838912 -1.9830166 -1.9830166 -1.9815613 -1.9815613 -1.9780406 -1.9780406 -1.9777510 -1.9777510 -1.9770904 -1.9770904 -1.9765416 -1.9765416 -1.9745850 -1.9745850 -1.9731570 -1.9731570 -0.3532166 -0.3532166 -0.1164251 -0.1164251 0.2017670 0.2017670 0.3687782 0.3687782 0.4463777 0.4463777 0.5217017 0.5217017 0.5433281 0.5433281 0.5786944 0.5786944 0.6198904 0.6198904 0.7749322 0.7749322 0.8274536 0.8274536 0.8577315 0.8577315 1.0035984 1.0035984 1.2986395 1.2986395 1.4198458 1.4198458 1.4473304 1.4473304 1.5145527 1.5145527 1.5487670 1.5487670 1.6639719 1.6639719 1.7318018 1.7318018 1.8213355 1.8213355 1.8656683 1.8656683 1.9319178 1.9319178 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= 0.00000 0.50000 0.10793 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252207 -5.7252207 -3.2451217 -3.2451217 -3.2396638 -3.2396638 -3.2141891 -3.2141891 -1.9872418 -1.9872418 -1.9838899 -1.9838899 -1.9830207 -1.9830207 -1.9815603 -1.9815603 -1.9780395 -1.9780395 -1.9777495 -1.9777495 -1.9770907 -1.9770907 -1.9765426 -1.9765426 -1.9745852 -1.9745852 -1.9731572 -1.9731572 -0.3533578 -0.3533578 -0.1165334 -0.1165334 0.2016347 0.2016347 0.3686705 0.3686705 0.4463957 0.4463957 0.5217834 0.5217834 0.5433639 0.5433639 0.5788668 0.5788668 0.6198477 0.6198477 0.7754061 0.7754061 0.8275240 0.8275240 0.8576506 0.8576506 1.0044170 1.0044170 1.2987138 1.2987138 1.4193411 1.4193411 1.4477380 1.4477380 1.5144352 1.5144352 1.5491572 1.5491572 1.6633667 1.6633667 1.7320022 1.7320022 1.8218522 1.8218522 1.8659607 1.8659607 1.9313087 1.9313087 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)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10738 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252211 -5.7252211 -3.2451171 -3.2451171 -3.2396643 -3.2396643 -3.2141895 -3.2141895 -1.9872449 -1.9872449 -1.9838885 -1.9838885 -1.9830247 -1.9830247 -1.9815592 -1.9815592 -1.9780385 -1.9780385 -1.9777480 -1.9777480 -1.9770911 -1.9770911 -1.9765436 -1.9765436 -1.9745854 -1.9745854 -1.9731573 -1.9731573 -0.3534984 -0.3534984 -0.1166412 -0.1166412 0.2015030 0.2015030 0.3685633 0.3685633 0.4464137 0.4464137 0.5218637 0.5218637 0.5433996 0.5433996 0.5790390 0.5790390 0.6198047 0.6198047 0.7758773 0.7758773 0.8275973 0.8275973 0.8575710 0.8575710 1.0052350 1.0052350 1.2987866 1.2987866 1.4187946 1.4187946 1.4481840 1.4481840 1.5143228 1.5143228 1.5495447 1.5495447 1.6627558 1.6627558 1.7322086 1.7322086 1.8223716 1.8223716 1.8662534 1.8662534 1.9306970 1.9306970 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)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10683 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252214 -5.7252214 -3.2451125 -3.2451125 -3.2396648 -3.2396648 -3.2141900 -3.2141900 -1.9872480 -1.9872480 -1.9838872 -1.9838872 -1.9830288 -1.9830288 -1.9815582 -1.9815582 -1.9780374 -1.9780374 -1.9777466 -1.9777466 -1.9770915 -1.9770915 -1.9765447 -1.9765447 -1.9745855 -1.9745855 -1.9731574 -1.9731574 -0.3536383 -0.3536383 -0.1167484 -0.1167484 0.2013720 0.2013720 0.3684566 0.3684566 0.4464315 0.4464315 0.5219424 0.5219424 0.5434353 0.5434353 0.5792112 0.5792112 0.6197613 0.6197613 0.7763456 0.7763456 0.8276733 0.8276733 0.8574927 0.8574927 1.0060520 1.0060520 1.2988579 1.2988579 1.4182104 1.4182104 1.4486643 1.4486643 1.5142156 1.5142156 1.5499295 1.5499295 1.6621393 1.6621393 1.7324209 1.7324209 1.8228932 1.8228932 1.8665463 1.8665463 1.9300827 1.9300827 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)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10628 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252218 -5.7252218 -3.2451080 -3.2451080 -3.2396653 -3.2396653 -3.2141904 -3.2141904 -1.9872511 -1.9872511 -1.9838858 -1.9838858 -1.9830328 -1.9830328 -1.9815571 -1.9815571 -1.9780364 -1.9780364 -1.9777451 -1.9777451 -1.9770919 -1.9770919 -1.9765457 -1.9765457 -1.9745857 -1.9745857 -1.9731576 -1.9731576 -0.3537774 -0.3537774 -0.1168552 -0.1168552 0.2012416 0.2012416 0.3683502 0.3683502 0.4464493 0.4464493 0.5220198 0.5220198 0.5434709 0.5434709 0.5793832 0.5793832 0.6197178 0.6197178 0.7768110 0.7768110 0.8277521 0.8277521 0.8574159 0.8574159 1.0068683 1.0068683 1.2989276 1.2989276 1.4175923 1.4175923 1.4491751 1.4491751 1.5141135 1.5141135 1.5503116 1.5503116 1.6615176 1.6615176 1.7326392 1.7326392 1.8234169 1.8234169 1.8668395 1.8668395 1.9294660 1.9294660 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= 0.00000 0.50000 0.10573 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252222 -5.7252222 -3.2451034 -3.2451034 -3.2396658 -3.2396658 -3.2141908 -3.2141908 -1.9872542 -1.9872542 -1.9838845 -1.9838845 -1.9830368 -1.9830368 -1.9815561 -1.9815561 -1.9780353 -1.9780353 -1.9777437 -1.9777437 -1.9770923 -1.9770923 -1.9765467 -1.9765467 -1.9745859 -1.9745859 -1.9731577 -1.9731577 -0.3539158 -0.3539158 -0.1169614 -0.1169614 0.2011118 0.2011118 0.3682443 0.3682443 0.4464669 0.4464669 0.5220957 0.5220957 0.5435065 0.5435065 0.5795551 0.5795551 0.6196739 0.6196739 0.7772733 0.7772733 0.8278338 0.8278338 0.8573404 0.8573404 1.0076837 1.0076837 1.2989958 1.2989958 1.4169436 1.4169436 1.4497130 1.4497130 1.5140167 1.5140167 1.5506910 1.5506910 1.6608909 1.6608909 1.7328632 1.7328632 1.8239423 1.8239423 1.8671330 1.8671330 1.9288469 1.9288469 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)) : 0.060 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= 0.00000 0.50000 0.10518 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252225 -5.7252225 -3.2450987 -3.2450987 -3.2396662 -3.2396662 -3.2141912 -3.2141912 -1.9872480 -1.9872480 -1.9838662 -1.9838662 -1.9830241 -1.9830241 -1.9815534 -1.9815534 -1.9780291 -1.9780291 -1.9777384 -1.9777384 -1.9770926 -1.9770926 -1.9765459 -1.9765459 -1.9745859 -1.9745859 -1.9731555 -1.9731555 -0.3540535 -0.3540535 -0.1170671 -0.1170671 0.2009827 0.2009827 0.3681409 0.3681409 0.4464848 0.4464848 0.5221721 0.5221721 0.5435446 0.5435446 0.5797284 0.5797284 0.6196305 0.6196305 0.7777338 0.7777338 0.8279185 0.8279185 0.8572670 0.8572670 1.0084988 1.0084988 1.2990647 1.2990647 1.4162698 1.4162698 1.4502805 1.4502805 1.5139270 1.5139270 1.5510680 1.5510680 1.6602627 1.6602627 1.7330934 1.7330934 1.8244709 1.8244709 1.8674267 1.8674267 1.9282261 1.9282261 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= 0.00000 0.50000 0.10463 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252229 -5.7252229 -3.2450942 -3.2450942 -3.2396667 -3.2396667 -3.2141916 -3.2141916 -1.9872511 -1.9872511 -1.9838649 -1.9838649 -1.9830281 -1.9830281 -1.9815524 -1.9815524 -1.9780281 -1.9780281 -1.9777369 -1.9777369 -1.9770930 -1.9770930 -1.9765469 -1.9765469 -1.9745861 -1.9745861 -1.9731557 -1.9731557 -0.3541906 -0.3541906 -0.1171723 -0.1171723 0.2008542 0.2008542 0.3680358 0.3680358 0.4465022 0.4465022 0.5222452 0.5222452 0.5435800 0.5435800 0.5799000 0.5799000 0.6195860 0.6195860 0.7781897 0.7781897 0.8280060 0.8280060 0.8571945 0.8571945 1.0093125 1.0093125 1.2991300 1.2991300 1.4155691 1.4155691 1.4508634 1.4508634 1.5138407 1.5138407 1.5514417 1.5514417 1.6596267 1.6596267 1.7333288 1.7333288 1.8249990 1.8249990 1.8677204 1.8677204 1.9276028 1.9276028 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= 0.00000 0.50000 0.10407 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252232 -5.7252232 -3.2450897 -3.2450897 -3.2396672 -3.2396672 -3.2141920 -3.2141920 -1.9872541 -1.9872541 -1.9838636 -1.9838636 -1.9830321 -1.9830321 -1.9815514 -1.9815514 -1.9780271 -1.9780271 -1.9777355 -1.9777355 -1.9770933 -1.9770933 -1.9765479 -1.9765479 -1.9745862 -1.9745862 -1.9731558 -1.9731558 -0.3543269 -0.3543269 -0.1172770 -0.1172770 0.2007263 0.2007263 0.3679312 0.3679312 0.4465195 0.4465195 0.5223169 0.5223169 0.5436153 0.5436153 0.5800715 0.5800715 0.6195413 0.6195413 0.7786423 0.7786423 0.8280965 0.8280965 0.8571236 0.8571236 1.0101251 1.0101251 1.2991939 1.2991939 1.4148466 1.4148466 1.4514646 1.4514646 1.5137598 1.5137598 1.5518126 1.5518126 1.6589865 1.6589865 1.7335699 1.7335699 1.8255280 1.8255280 1.8680143 1.8680143 1.9269774 1.9269774 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.10352 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252235 -5.7252235 -3.2450852 -3.2450852 -3.2396676 -3.2396676 -3.2141924 -3.2141924 -1.9872572 -1.9872572 -1.9838624 -1.9838624 -1.9830360 -1.9830360 -1.9815504 -1.9815504 -1.9780260 -1.9780260 -1.9777341 -1.9777341 -1.9770937 -1.9770937 -1.9765489 -1.9765489 -1.9745864 -1.9745864 -1.9731560 -1.9731560 -0.3544625 -0.3544625 -0.1173811 -0.1173811 0.2005991 0.2005991 0.3678270 0.3678270 0.4465368 0.4465368 0.5223874 0.5223874 0.5436505 0.5436505 0.5802428 0.5802428 0.6194963 0.6194963 0.7790914 0.7790914 0.8281899 0.8281899 0.8570542 0.8570542 1.0109369 1.0109369 1.2992563 1.2992563 1.4141045 1.4141045 1.4520818 1.4520818 1.5136842 1.5136842 1.5521806 1.5521806 1.6583423 1.6583423 1.7338164 1.7338164 1.8260576 1.8260576 1.8683083 1.8683083 1.9263503 1.9263503 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= 0.00000 0.50000 0.10297 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252239 -5.7252239 -3.2450808 -3.2450808 -3.2396681 -3.2396681 -3.2141928 -3.2141928 -1.9872602 -1.9872602 -1.9838611 -1.9838611 -1.9830400 -1.9830400 -1.9815494 -1.9815494 -1.9780250 -1.9780250 -1.9777327 -1.9777327 -1.9770941 -1.9770941 -1.9765499 -1.9765499 -1.9745866 -1.9745866 -1.9731561 -1.9731561 -0.3545974 -0.3545974 -0.1174847 -0.1174847 0.2004725 0.2004725 0.3677232 0.3677232 0.4465539 0.4465539 0.5224564 0.5224564 0.5436856 0.5436856 0.5804139 0.5804139 0.6194510 0.6194510 0.7795370 0.7795370 0.8282863 0.8282863 0.8569865 0.8569865 1.0117476 1.0117476 1.2993173 1.2993173 1.4133448 1.4133448 1.4527129 1.4527129 1.5136142 1.5136142 1.5525457 1.5525457 1.6576944 1.6576944 1.7340684 1.7340684 1.8265876 1.8265876 1.8686023 1.8686023 1.9257215 1.9257215 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)) : 0.070 4413.083 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= 0.00000 0.50000 0.10242 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252242 -5.7252242 -3.2450764 -3.2450764 -3.2396686 -3.2396686 -3.2141931 -3.2141931 -1.9872632 -1.9872632 -1.9838599 -1.9838599 -1.9830439 -1.9830439 -1.9815484 -1.9815484 -1.9780240 -1.9780240 -1.9777313 -1.9777313 -1.9770945 -1.9770945 -1.9765509 -1.9765509 -1.9745867 -1.9745867 -1.9731563 -1.9731563 -0.3547316 -0.3547316 -0.1175878 -0.1175878 0.2003465 0.2003465 0.3676199 0.3676199 0.4465709 0.4465709 0.5225242 0.5225242 0.5437206 0.5437206 0.5805848 0.5805848 0.6194054 0.6194054 0.7799790 0.7799790 0.8283858 0.8283858 0.8569204 0.8569204 1.0125573 1.0125573 1.2993769 1.2993769 1.4125695 1.4125695 1.4533559 1.4533559 1.5135498 1.5135498 1.5529079 1.5529079 1.6570430 1.6570430 1.7343257 1.7343257 1.8271176 1.8271176 1.8688964 1.8688964 1.9250912 1.9250912 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)) : 0.140 2942.055 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10187 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252246 -5.7252246 -3.2450720 -3.2450720 -3.2396691 -3.2396691 -3.2141935 -3.2141935 -1.9872662 -1.9872662 -1.9838586 -1.9838586 -1.9830478 -1.9830478 -1.9815474 -1.9815474 -1.9780230 -1.9780230 -1.9777299 -1.9777299 -1.9770949 -1.9770949 -1.9765519 -1.9765519 -1.9745869 -1.9745869 -1.9731564 -1.9731564 -0.3548651 -0.3548651 -0.1176904 -0.1176904 0.2002212 0.2002212 0.3675171 0.3675171 0.4465879 0.4465879 0.5225907 0.5225907 0.5437555 0.5437555 0.5807556 0.5807556 0.6193595 0.6193595 0.7804173 0.7804173 0.8284882 0.8284882 0.8568560 0.8568560 1.0133660 1.0133660 1.2994351 1.2994351 1.4117801 1.4117801 1.4540092 1.4540092 1.5134910 1.5134910 1.5532672 1.5532672 1.6563883 1.6563883 1.7345882 1.7345882 1.8276474 1.8276474 1.8691905 1.8691905 1.9244596 1.9244596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10132 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252250 -5.7252250 -3.2450678 -3.2450678 -3.2396699 -3.2396699 -3.2141947 -3.2141947 -1.9872718 -1.9872718 -1.9838604 -1.9838604 -1.9830537 -1.9830537 -1.9815473 -1.9815473 -1.9780222 -1.9780222 -1.9777374 -1.9777374 -1.9771073 -1.9771073 -1.9765532 -1.9765532 -1.9746072 -1.9746072 -1.9731591 -1.9731591 -0.3549980 -0.3549980 -0.1177925 -0.1177925 0.2000960 0.2000960 0.3674132 0.3674132 0.4466046 0.4466046 0.5226560 0.5226560 0.5437892 0.5437892 0.5809260 0.5809260 0.6193063 0.6193063 0.7808505 0.7808505 0.8285924 0.8285924 0.8567921 0.8567921 1.0141730 1.0141730 1.2994919 1.2994919 1.4109780 1.4109780 1.4546709 1.4546709 1.5134372 1.5134372 1.5536235 1.5536235 1.6557307 1.6557307 1.7348517 1.7348517 1.8281762 1.8281762 1.8694845 1.8694845 1.9238268 1.9238268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10077 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252253 -5.7252253 -3.2450634 -3.2450634 -3.2396703 -3.2396703 -3.2141951 -3.2141951 -1.9872748 -1.9872748 -1.9838592 -1.9838592 -1.9830576 -1.9830576 -1.9815463 -1.9815463 -1.9780212 -1.9780212 -1.9777360 -1.9777360 -1.9771077 -1.9771077 -1.9765542 -1.9765542 -1.9746074 -1.9746074 -1.9731593 -1.9731593 -0.3551301 -0.3551301 -0.1178940 -0.1178940 0.1999720 0.1999720 0.3673113 0.3673113 0.4466214 0.4466214 0.5227200 0.5227200 0.5438239 0.5438239 0.5810963 0.5810963 0.6192598 0.6192598 0.7812811 0.7812811 0.8287010 0.8287010 0.8567312 0.8567312 1.0149795 1.0149795 1.2995475 1.2995475 1.4101648 1.4101648 1.4553401 1.4553401 1.5133900 1.5133900 1.5539768 1.5539768 1.6550703 1.6550703 1.7351244 1.7351244 1.8287047 1.8287047 1.8697786 1.8697786 1.9231931 1.9231931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10022 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252256 -5.7252256 -3.2450591 -3.2450591 -3.2396708 -3.2396708 -3.2141955 -3.2141955 -1.9872778 -1.9872778 -1.9838580 -1.9838580 -1.9830614 -1.9830614 -1.9815453 -1.9815453 -1.9780202 -1.9780202 -1.9777346 -1.9777346 -1.9771081 -1.9771081 -1.9765552 -1.9765552 -1.9746075 -1.9746075 -1.9731594 -1.9731594 -0.3552615 -0.3552615 -0.1179950 -0.1179950 0.1998486 0.1998486 0.3672098 0.3672098 0.4466380 0.4466380 0.5227828 0.5227828 0.5438585 0.5438585 0.5812665 0.5812665 0.6192131 0.6192131 0.7817077 0.7817077 0.8288127 0.8288127 0.8566722 0.8566722 1.0157850 1.0157850 1.2996016 1.2996016 1.4093414 1.4093414 1.4560153 1.4560153 1.5133486 1.5133486 1.5543271 1.5543271 1.6544074 1.6544074 1.7354020 1.7354020 1.8292320 1.8292320 1.8700726 1.8700726 1.9225587 1.9225587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09967 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252260 -5.7252260 -3.2450548 -3.2450548 -3.2396713 -3.2396713 -3.2141959 -3.2141959 -1.9872807 -1.9872807 -1.9838568 -1.9838568 -1.9830653 -1.9830653 -1.9815443 -1.9815443 -1.9780193 -1.9780193 -1.9777332 -1.9777332 -1.9771085 -1.9771085 -1.9765561 -1.9765561 -1.9746077 -1.9746077 -1.9731595 -1.9731595 -0.3553921 -0.3553921 -0.1180955 -0.1180955 0.1997258 0.1997258 0.3671087 0.3671087 0.4466545 0.4466545 0.5228444 0.5228444 0.5438930 0.5438930 0.5814365 0.5814365 0.6191661 0.6191661 0.7821302 0.7821302 0.8289275 0.8289275 0.8566152 0.8566152 1.0165893 1.0165893 1.2996545 1.2996545 1.4085090 1.4085090 1.4566954 1.4566954 1.5133134 1.5133134 1.5546744 1.5546744 1.6537422 1.6537422 1.7356846 1.7356846 1.8297578 1.8297578 1.8703666 1.8703666 1.9219237 1.9219237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09912 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252263 -5.7252263 -3.2450505 -3.2450505 -3.2396718 -3.2396718 -3.2141963 -3.2141963 -1.9872836 -1.9872836 -1.9838556 -1.9838556 -1.9830691 -1.9830691 -1.9815434 -1.9815434 -1.9780183 -1.9780183 -1.9777318 -1.9777318 -1.9771089 -1.9771089 -1.9765571 -1.9765571 -1.9746079 -1.9746079 -1.9731597 -1.9731597 -0.3555221 -0.3555221 -0.1181954 -0.1181954 0.1996037 0.1996037 0.3670081 0.3670081 0.4466710 0.4466710 0.5229048 0.5229048 0.5439273 0.5439273 0.5816062 0.5816062 0.6191189 0.6191189 0.7825487 0.7825487 0.8290453 0.8290453 0.8565600 0.8565600 1.0173924 1.0173924 1.2997061 1.2997061 1.4076685 1.4076685 1.4573794 1.4573794 1.5132842 1.5132842 1.5550187 1.5550187 1.6530750 1.6530750 1.7359718 1.7359718 1.8302820 1.8302820 1.8706604 1.8706604 1.9212885 1.9212885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09857 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252267 -5.7252267 -3.2450462 -3.2450462 -3.2396722 -3.2396722 -3.2141967 -3.2141967 -1.9872865 -1.9872865 -1.9838543 -1.9838543 -1.9830729 -1.9830729 -1.9815424 -1.9815424 -1.9780173 -1.9780173 -1.9777304 -1.9777304 -1.9771093 -1.9771093 -1.9765580 -1.9765580 -1.9746080 -1.9746080 -1.9731598 -1.9731598 -0.3556513 -0.3556513 -0.1182949 -0.1182949 0.1994822 0.1994822 0.3669080 0.3669080 0.4466873 0.4466873 0.5229641 0.5229641 0.5439615 0.5439615 0.5817757 0.5817757 0.6190713 0.6190713 0.7829628 0.7829628 0.8291662 0.8291662 0.8565069 0.8565069 1.0181943 1.0181943 1.2997563 1.2997563 1.4068207 1.4068207 1.4580661 1.4580661 1.5132614 1.5132614 1.5553600 1.5553600 1.6524060 1.6524060 1.7362638 1.7362638 1.8308040 1.8308040 1.8709541 1.8709541 1.9206532 1.9206532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09802 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252270 -5.7252270 -3.2450420 -3.2450420 -3.2396727 -3.2396727 -3.2141971 -3.2141971 -1.9872894 -1.9872894 -1.9838531 -1.9838531 -1.9830767 -1.9830767 -1.9815414 -1.9815414 -1.9780163 -1.9780163 -1.9777291 -1.9777291 -1.9771097 -1.9771097 -1.9765589 -1.9765589 -1.9746082 -1.9746082 -1.9731600 -1.9731600 -0.3557799 -0.3557799 -0.1183938 -0.1183938 0.1993614 0.1993614 0.3668083 0.3668083 0.4467035 0.4467035 0.5230222 0.5230222 0.5439956 0.5439956 0.5819450 0.5819450 0.6190235 0.6190235 0.7833727 0.7833727 0.8292903 0.8292903 0.8564559 0.8564559 1.0189950 1.0189950 1.2998053 1.2998053 1.4059663 1.4059663 1.4587548 1.4587548 1.5132449 1.5132449 1.5556982 1.5556982 1.6517355 1.6517355 1.7365603 1.7365603 1.8313237 1.8313237 1.8712477 1.8712477 1.9200181 1.9200181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09747 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252273 -5.7252273 -3.2450377 -3.2450377 -3.2396731 -3.2396731 -3.2141974 -3.2141974 -1.9872923 -1.9872923 -1.9838520 -1.9838520 -1.9830805 -1.9830805 -1.9815404 -1.9815404 -1.9780153 -1.9780153 -1.9777277 -1.9777277 -1.9771101 -1.9771101 -1.9765599 -1.9765599 -1.9746083 -1.9746083 -1.9731601 -1.9731601 -0.3559077 -0.3559077 -0.1184921 -0.1184921 0.1992412 0.1992412 0.3667091 0.3667091 0.4467197 0.4467197 0.5230793 0.5230793 0.5440295 0.5440295 0.5821140 0.5821140 0.6189753 0.6189753 0.7837782 0.7837782 0.8294173 0.8294173 0.8564070 0.8564070 1.0197945 1.0197945 1.2998531 1.2998531 1.4051062 1.4051062 1.4594445 1.4594445 1.5132350 1.5132350 1.5560334 1.5560334 1.6510635 1.6510635 1.7368612 1.7368612 1.8318407 1.8318407 1.8715410 1.8715410 1.9193834 1.9193834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09692 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252276 -5.7252276 -3.2450335 -3.2450335 -3.2396736 -3.2396736 -3.2141978 -3.2141978 -1.9872952 -1.9872952 -1.9838508 -1.9838508 -1.9830842 -1.9830842 -1.9815394 -1.9815394 -1.9780144 -1.9780144 -1.9777263 -1.9777263 -1.9771105 -1.9771105 -1.9765608 -1.9765608 -1.9746085 -1.9746085 -1.9731602 -1.9731602 -0.3560348 -0.3560348 -0.1185900 -0.1185900 0.1991216 0.1991216 0.3666103 0.3666103 0.4467357 0.4467357 0.5231352 0.5231352 0.5440633 0.5440633 0.5822828 0.5822828 0.6189269 0.6189269 0.7841792 0.7841792 0.8295475 0.8295475 0.8563603 0.8563603 1.0205927 1.0205927 1.2998995 1.2998995 1.4042408 1.4042408 1.4601346 1.4601346 1.5132318 1.5132318 1.5563656 1.5563656 1.6503905 1.6503905 1.7371665 1.7371665 1.8323547 1.8323547 1.8718341 1.8718341 1.9187494 1.9187494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09637 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252280 -5.7252280 -3.2450293 -3.2450293 -3.2396740 -3.2396740 -3.2141982 -3.2141982 -1.9872980 -1.9872980 -1.9838496 -1.9838496 -1.9830880 -1.9830880 -1.9815385 -1.9815385 -1.9780134 -1.9780134 -1.9777250 -1.9777250 -1.9771109 -1.9771109 -1.9765617 -1.9765617 -1.9746087 -1.9746087 -1.9731604 -1.9731604 -0.3561613 -0.3561613 -0.1186873 -0.1186873 0.1990027 0.1990027 0.3665120 0.3665120 0.4467516 0.4467516 0.5231900 0.5231900 0.5440970 0.5440970 0.5824513 0.5824513 0.6188782 0.6188782 0.7845756 0.7845756 0.8296807 0.8296807 0.8563158 0.8563158 1.0213896 1.0213896 1.2999448 1.2999448 1.4033707 1.4033707 1.4608243 1.4608243 1.5132354 1.5132354 1.5566947 1.5566947 1.6497166 1.6497166 1.7374761 1.7374761 1.8328652 1.8328652 1.8721269 1.8721269 1.9181165 1.9181165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09581 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252283 -5.7252283 -3.2450252 -3.2450252 -3.2396745 -3.2396745 -3.2141986 -3.2141986 -1.9873008 -1.9873008 -1.9838484 -1.9838484 -1.9830917 -1.9830917 -1.9815375 -1.9815375 -1.9780124 -1.9780124 -1.9777236 -1.9777236 -1.9771113 -1.9771113 -1.9765626 -1.9765626 -1.9746088 -1.9746088 -1.9731605 -1.9731605 -0.3562870 -0.3562870 -0.1187841 -0.1187841 0.1988844 0.1988844 0.3664142 0.3664142 0.4467675 0.4467675 0.5232438 0.5232438 0.5441305 0.5441305 0.5826196 0.5826196 0.6188293 0.6188293 0.7849674 0.7849674 0.8298169 0.8298169 0.8562737 0.8562737 1.0221852 1.0221852 1.2999888 1.2999888 1.4024966 1.4024966 1.4615128 1.4615128 1.5132460 1.5132460 1.5570208 1.5570208 1.6490419 1.6490419 1.7377898 1.7377898 1.8333721 1.8333721 1.8724194 1.8724194 1.9174848 1.9174848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09526 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252286 -5.7252286 -3.2450210 -3.2450210 -3.2396749 -3.2396749 -3.2141989 -3.2141989 -1.9873037 -1.9873037 -1.9838472 -1.9838472 -1.9830954 -1.9830954 -1.9815366 -1.9815366 -1.9780115 -1.9780115 -1.9777222 -1.9777222 -1.9771117 -1.9771117 -1.9765635 -1.9765635 -1.9746090 -1.9746090 -1.9731606 -1.9731606 -0.3564120 -0.3564120 -0.1188803 -0.1188803 0.1987668 0.1987668 0.3663169 0.3663169 0.4467832 0.4467832 0.5232965 0.5232965 0.5441639 0.5441639 0.5827876 0.5827876 0.6187800 0.6187800 0.7853545 0.7853545 0.8299561 0.8299561 0.8562339 0.8562339 1.0229794 1.0229794 1.3000316 1.3000316 1.4016187 1.4016187 1.4621996 1.4621996 1.5132637 1.5132637 1.5573438 1.5573438 1.6483669 1.6483669 1.7381075 1.7381075 1.8338749 1.8338749 1.8727115 1.8727115 1.9168548 1.9168548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09471 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252289 -5.7252289 -3.2450169 -3.2450169 -3.2396754 -3.2396754 -3.2141993 -3.2141993 -1.9873065 -1.9873065 -1.9838461 -1.9838461 -1.9830990 -1.9830990 -1.9815356 -1.9815356 -1.9780105 -1.9780105 -1.9777209 -1.9777209 -1.9771121 -1.9771121 -1.9765644 -1.9765644 -1.9746091 -1.9746091 -1.9731608 -1.9731608 -0.3565363 -0.3565363 -0.1189761 -0.1189761 0.1986498 0.1986498 0.3662200 0.3662200 0.4467988 0.4467988 0.5233482 0.5233482 0.5441971 0.5441971 0.5829553 0.5829553 0.6187305 0.6187305 0.7857368 0.7857368 0.8300983 0.8300983 0.8561967 0.8561967 1.0237722 1.0237722 1.3000732 1.3000732 1.4007376 1.4007376 1.4628840 1.4628840 1.5132888 1.5132888 1.5576637 1.5576637 1.6476915 1.6476915 1.7384292 1.7384292 1.8343733 1.8343733 1.8730032 1.8730032 1.9162268 1.9162268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09416 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252293 -5.7252293 -3.2450128 -3.2450128 -3.2396758 -3.2396758 -3.2141997 -3.2141997 -1.9873093 -1.9873093 -1.9838449 -1.9838449 -1.9831027 -1.9831027 -1.9815347 -1.9815347 -1.9780096 -1.9780096 -1.9777196 -1.9777196 -1.9771125 -1.9771125 -1.9765653 -1.9765653 -1.9746093 -1.9746093 -1.9731609 -1.9731609 -0.3566598 -0.3566598 -0.1190713 -0.1190713 0.1985335 0.1985335 0.3661236 0.3661236 0.4468144 0.4468144 0.5233989 0.5233989 0.5442302 0.5442302 0.5831227 0.5831227 0.6186807 0.6186807 0.7861143 0.7861143 0.8302434 0.8302434 0.8561619 0.8561619 1.0245636 1.0245636 1.3001135 1.3001135 1.3998537 1.3998537 1.4635655 1.4635655 1.5133213 1.5133213 1.5579807 1.5579807 1.6470162 1.6470162 1.7387547 1.7387547 1.8348669 1.8348669 1.8732943 1.8732943 1.9156011 1.9156011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09361 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252296 -5.7252296 -3.2450087 -3.2450087 -3.2396763 -3.2396763 -3.2142000 -3.2142000 -1.9873120 -1.9873120 -1.9838437 -1.9838437 -1.9831063 -1.9831063 -1.9815337 -1.9815337 -1.9780086 -1.9780086 -1.9777182 -1.9777182 -1.9771129 -1.9771129 -1.9765662 -1.9765662 -1.9746094 -1.9746094 -1.9731610 -1.9731610 -0.3567827 -0.3567827 -0.1191659 -0.1191659 0.1984178 0.1984178 0.3660277 0.3660277 0.4468298 0.4468298 0.5234486 0.5234486 0.5442631 0.5442631 0.5832899 0.5832899 0.6186306 0.6186306 0.7864869 0.7864869 0.8303913 0.8303913 0.8561298 0.8561298 1.0253536 1.0253536 1.3001527 1.3001527 1.3989674 1.3989674 1.4642433 1.4642433 1.5133616 1.5133616 1.5582946 1.5582946 1.6463410 1.6463410 1.7390839 1.7390839 1.8353554 1.8353554 1.8735850 1.8735850 1.9149781 1.9149781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09306 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252299 -5.7252299 -3.2450046 -3.2450046 -3.2396767 -3.2396767 -3.2142004 -3.2142004 -1.9873148 -1.9873148 -1.9838426 -1.9838426 -1.9831099 -1.9831099 -1.9815328 -1.9815328 -1.9780077 -1.9780077 -1.9777169 -1.9777169 -1.9771133 -1.9771133 -1.9765671 -1.9765671 -1.9746096 -1.9746096 -1.9731611 -1.9731611 -0.3569049 -0.3569049 -0.1192601 -0.1192601 0.1983028 0.1983028 0.3659322 0.3659322 0.4468452 0.4468452 0.5234973 0.5234973 0.5442958 0.5442958 0.5834568 0.5834568 0.6185802 0.6185802 0.7868545 0.7868545 0.8305421 0.8305421 0.8561004 0.8561004 1.0261421 1.0261421 1.3001908 1.3001908 1.3980789 1.3980789 1.4649170 1.4649170 1.5134096 1.5134096 1.5586055 1.5586055 1.6456662 1.6456662 1.7394167 1.7394167 1.8358383 1.8358383 1.8738749 1.8738749 1.9143582 1.9143582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09251 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252302 -5.7252302 -3.2450006 -3.2450006 -3.2396772 -3.2396772 -3.2142008 -3.2142008 -1.9873175 -1.9873175 -1.9838414 -1.9838414 -1.9831135 -1.9831135 -1.9815318 -1.9815318 -1.9780067 -1.9780067 -1.9777156 -1.9777156 -1.9771136 -1.9771136 -1.9765680 -1.9765680 -1.9746097 -1.9746097 -1.9731613 -1.9731613 -0.3570263 -0.3570263 -0.1193537 -0.1193537 0.1981884 0.1981884 0.3658372 0.3658372 0.4468604 0.4468604 0.5235451 0.5235451 0.5443284 0.5443284 0.5836233 0.5836233 0.6185296 0.6185296 0.7872171 0.7872171 0.8306956 0.8306956 0.8560738 0.8560738 1.0269291 1.0269291 1.3002276 1.3002276 1.3971886 1.3971886 1.4655861 1.4655861 1.5134658 1.5134658 1.5589133 1.5589133 1.6449920 1.6449920 1.7397530 1.7397530 1.8363154 1.8363154 1.8741642 1.8741642 1.9137419 1.9137419 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= 0.00000 0.50000 0.09196 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252305 -5.7252305 -3.2449969 -3.2449969 -3.2396776 -3.2396776 -3.2142011 -3.2142011 -1.9873230 -1.9873230 -1.9838428 -1.9838428 -1.9831290 -1.9831290 -1.9815319 -1.9815319 -1.9780068 -1.9780068 -1.9777194 -1.9777194 -1.9771147 -1.9771147 -1.9765691 -1.9765691 -1.9746099 -1.9746099 -1.9731617 -1.9731617 -0.3571471 -0.3571471 -0.1194468 -0.1194468 0.1980746 0.1980746 0.3657422 0.3657422 0.4468747 0.4468747 0.5235902 0.5235902 0.5443582 0.5443582 0.5837892 0.5837892 0.6184774 0.6184774 0.7875747 0.7875747 0.8308514 0.8308514 0.8560497 0.8560497 1.0277146 1.0277146 1.3002633 1.3002633 1.3962967 1.3962967 1.4662494 1.4662494 1.5135290 1.5135290 1.5592182 1.5592182 1.6443157 1.6443157 1.7400927 1.7400927 1.8367858 1.8367858 1.8744526 1.8744526 1.9131283 1.9131283 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)) : 0.040 7860.800 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= 0.00000 0.50000 0.09141 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252308 -5.7252308 -3.2449929 -3.2449929 -3.2396781 -3.2396781 -3.2142015 -3.2142015 -1.9873258 -1.9873258 -1.9838417 -1.9838417 -1.9831326 -1.9831326 -1.9815310 -1.9815310 -1.9780059 -1.9780059 -1.9777182 -1.9777182 -1.9771150 -1.9771150 -1.9765699 -1.9765699 -1.9746101 -1.9746101 -1.9731618 -1.9731618 -0.3572671 -0.3572671 -0.1195394 -0.1195394 0.1979616 0.1979616 0.3656482 0.3656482 0.4468897 0.4468897 0.5236361 0.5236361 0.5443904 0.5443904 0.5839552 0.5839552 0.6184262 0.6184262 0.7879271 0.7879271 0.8310103 0.8310103 0.8560289 0.8560289 1.0284986 1.0284986 1.3002979 1.3002979 1.3954037 1.3954037 1.4669076 1.4669076 1.5136018 1.5136018 1.5595202 1.5595202 1.6436433 1.6436433 1.7404357 1.7404357 1.8372499 1.8372499 1.8747401 1.8747401 1.9125203 1.9125203 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) : 0.0 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= 0.00000 0.50000 0.09086 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252312 -5.7252312 -3.2449889 -3.2449889 -3.2396785 -3.2396785 -3.2142019 -3.2142019 -1.9873285 -1.9873285 -1.9838406 -1.9838406 -1.9831362 -1.9831362 -1.9815300 -1.9815300 -1.9780049 -1.9780049 -1.9777169 -1.9777169 -1.9771154 -1.9771154 -1.9765708 -1.9765708 -1.9746102 -1.9746102 -1.9731619 -1.9731619 -0.3573864 -0.3573864 -0.1196314 -0.1196314 0.1978491 0.1978491 0.3655546 0.3655546 0.4469047 0.4469047 0.5236811 0.5236811 0.5444225 0.5444225 0.5841208 0.5841208 0.6183747 0.6183747 0.7882743 0.7882743 0.8311716 0.8311716 0.8560111 0.8560111 1.0292809 1.0292809 1.3003314 1.3003314 1.3945096 1.3945096 1.4675596 1.4675596 1.5136832 1.5136832 1.5598192 1.5598192 1.6429721 1.6429721 1.7407818 1.7407818 1.8377069 1.8377069 1.8750265 1.8750265 1.9119172 1.9119172 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)) : 0.060 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= 0.00000 0.50000 0.09031 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252315 -5.7252315 -3.2449849 -3.2449849 -3.2396789 -3.2396789 -3.2142022 -3.2142022 -1.9873312 -1.9873312 -1.9838395 -1.9838395 -1.9831397 -1.9831397 -1.9815291 -1.9815291 -1.9780040 -1.9780040 -1.9777156 -1.9777156 -1.9771158 -1.9771158 -1.9765716 -1.9765716 -1.9746104 -1.9746104 -1.9731621 -1.9731621 -0.3575050 -0.3575050 -0.1197229 -0.1197229 0.1977373 0.1977373 0.3654616 0.3654616 0.4469195 0.4469195 0.5237252 0.5237252 0.5444544 0.5444544 0.5842862 0.5842862 0.6183229 0.6183229 0.7886164 0.7886164 0.8313355 0.8313355 0.8559965 0.8559965 1.0300617 1.0300617 1.3003637 1.3003637 1.3936148 1.3936148 1.4682049 1.4682049 1.5137734 1.5137734 1.5601152 1.5601152 1.6423023 1.6423023 1.7411310 1.7411310 1.8381563 1.8381563 1.8753117 1.8753117 1.9113195 1.9113195 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)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08976 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252318 -5.7252318 -3.2449810 -3.2449810 -3.2396794 -3.2396794 -3.2142026 -3.2142026 -1.9873339 -1.9873339 -1.9838384 -1.9838384 -1.9831432 -1.9831432 -1.9815282 -1.9815282 -1.9780031 -1.9780031 -1.9777143 -1.9777143 -1.9771162 -1.9771162 -1.9765725 -1.9765725 -1.9746105 -1.9746105 -1.9731622 -1.9731622 -0.3576229 -0.3576229 -0.1198138 -0.1198138 0.1976262 0.1976262 0.3653690 0.3653690 0.4469343 0.4469343 0.5237684 0.5237684 0.5444861 0.5444861 0.5844512 0.5844512 0.6182709 0.6182709 0.7889532 0.7889532 0.8315017 0.8315017 0.8559851 0.8559851 1.0308408 1.0308408 1.3003949 1.3003949 1.3927194 1.3927194 1.4688430 1.4688430 1.5138727 1.5138727 1.5604084 1.5604084 1.6416341 1.6416341 1.7414831 1.7414831 1.8385979 1.8385979 1.8755956 1.8755956 1.9107278 1.9107278 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= 0.00000 0.50000 0.08921 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252321 -5.7252321 -3.2449771 -3.2449771 -3.2396798 -3.2396798 -3.2142029 -3.2142029 -1.9873365 -1.9873365 -1.9838373 -1.9838373 -1.9831468 -1.9831468 -1.9815273 -1.9815273 -1.9780022 -1.9780022 -1.9777131 -1.9777131 -1.9771166 -1.9771166 -1.9765733 -1.9765733 -1.9746106 -1.9746106 -1.9731623 -1.9731623 -0.3577401 -0.3577401 -0.1199042 -0.1199042 0.1975157 0.1975157 0.3652770 0.3652770 0.4469489 0.4469489 0.5238107 0.5238107 0.5445177 0.5445177 0.5846159 0.5846159 0.6182185 0.6182185 0.7892847 0.7892847 0.8316701 0.8316701 0.8559771 0.8559771 1.0316182 1.0316182 1.3004249 1.3004249 1.3918238 1.3918238 1.4694735 1.4694735 1.5139811 1.5139811 1.5606988 1.5606988 1.6409676 1.6409676 1.7418380 1.7418380 1.8390311 1.8390311 1.8758779 1.8758779 1.9101426 1.9101426 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= 0.00000 0.50000 0.08866 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252324 -5.7252324 -3.2449732 -3.2449732 -3.2396802 -3.2396802 -3.2142033 -3.2142033 -1.9873392 -1.9873392 -1.9838362 -1.9838362 -1.9831502 -1.9831502 -1.9815264 -1.9815264 -1.9780013 -1.9780013 -1.9777118 -1.9777118 -1.9771169 -1.9771169 -1.9765742 -1.9765742 -1.9746108 -1.9746108 -1.9731624 -1.9731624 -0.3578566 -0.3578566 -0.1199941 -0.1199941 0.1974059 0.1974059 0.3651854 0.3651854 0.4469635 0.4469635 0.5238523 0.5238523 0.5445490 0.5445490 0.5847803 0.5847803 0.6181659 0.6181659 0.7896110 0.7896110 0.8318407 0.8318407 0.8559726 0.8559726 1.0323940 1.0323940 1.3004539 1.3004539 1.3909280 1.3909280 1.4700960 1.4700960 1.5140990 1.5140990 1.5609863 1.5609863 1.6403032 1.6403032 1.7421956 1.7421956 1.8394556 1.8394556 1.8761585 1.8761585 1.9095646 1.9095646 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08811 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252327 -5.7252327 -3.2449692 -3.2449692 -3.2396806 -3.2396806 -3.2142033 -3.2142033 -1.9873398 -1.9873398 -1.9838137 -1.9838137 -1.9831502 -1.9831502 -1.9815149 -1.9815149 -1.9779730 -1.9779730 -1.9777010 -1.9777010 -1.9771095 -1.9771095 -1.9765637 -1.9765637 -1.9746029 -1.9746029 -1.9731391 -1.9731391 -0.3579722 -0.3579722 -0.1200834 -0.1200834 0.1972967 0.1972967 0.3650949 0.3650949 0.4469809 0.4469809 0.5238931 0.5238931 0.5445808 0.5445808 0.5849459 0.5849459 0.6181135 0.6181135 0.7899327 0.7899327 0.8320151 0.8320151 0.8559717 0.8559717 1.0331680 1.0331680 1.3004818 1.3004818 1.3900326 1.3900326 1.4707100 1.4707100 1.5142270 1.5142270 1.5612727 1.5612727 1.6396409 1.6396409 1.7425573 1.7425573 1.8398710 1.8398710 1.8764395 1.8764395 1.9089951 1.9089951 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)) : 0.010 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= 0.00000 0.50000 0.08756 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252330 -5.7252330 -3.2449653 -3.2449653 -3.2396810 -3.2396810 -3.2142036 -3.2142036 -1.9873424 -1.9873424 -1.9838126 -1.9838126 -1.9831536 -1.9831536 -1.9815140 -1.9815140 -1.9779721 -1.9779721 -1.9776998 -1.9776998 -1.9771099 -1.9771099 -1.9765646 -1.9765646 -1.9746030 -1.9746030 -1.9731393 -1.9731393 -0.3580873 -0.3580873 -0.1201722 -0.1201722 0.1971882 0.1971882 0.3650043 0.3650043 0.4469953 0.4469953 0.5239329 0.5239329 0.5446118 0.5446118 0.5851096 0.5851096 0.6180603 0.6180603 0.7902482 0.7902482 0.8321896 0.8321896 0.8559744 0.8559744 1.0339403 1.0339403 1.3005086 1.3005086 1.3891371 1.3891371 1.4713150 1.4713150 1.5143642 1.5143642 1.5615548 1.5615548 1.6389810 1.6389810 1.7429199 1.7429199 1.8402766 1.8402766 1.8767160 1.8767160 1.9084332 1.9084332 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= 0.00000 0.50000 0.08700 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252333 -5.7252333 -3.2449615 -3.2449615 -3.2396814 -3.2396814 -3.2142040 -3.2142040 -1.9873450 -1.9873450 -1.9838115 -1.9838115 -1.9831571 -1.9831571 -1.9815131 -1.9815131 -1.9779712 -1.9779712 -1.9776985 -1.9776985 -1.9771103 -1.9771103 -1.9765654 -1.9765654 -1.9746032 -1.9746032 -1.9731394 -1.9731394 -0.3582016 -0.3582016 -0.1202605 -0.1202605 0.1970803 0.1970803 0.3649142 0.3649142 0.4470096 0.4470096 0.5239720 0.5239720 0.5446426 0.5446426 0.5852730 0.5852730 0.6180069 0.6180069 0.7905584 0.7905584 0.8323658 0.8323658 0.8559809 0.8559809 1.0347107 1.0347107 1.3005343 1.3005343 1.3882421 1.3882421 1.4719106 1.4719106 1.5145114 1.5145114 1.5618341 1.5618341 1.6383235 1.6383235 1.7432848 1.7432848 1.8406721 1.8406721 1.8769900 1.8769900 1.9078806 1.9078806 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08645 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252336 -5.7252336 -3.2449577 -3.2449577 -3.2396818 -3.2396818 -3.2142043 -3.2142043 -1.9873476 -1.9873476 -1.9838104 -1.9838104 -1.9831605 -1.9831605 -1.9815123 -1.9815123 -1.9779704 -1.9779704 -1.9776973 -1.9776973 -1.9771107 -1.9771107 -1.9765663 -1.9765663 -1.9746033 -1.9746033 -1.9731396 -1.9731396 -0.3583152 -0.3583152 -0.1203482 -0.1203482 0.1969731 0.1969731 0.3648247 0.3648247 0.4470238 0.4470238 0.5240103 0.5240103 0.5446732 0.5446732 0.5854359 0.5854359 0.6179532 0.6179532 0.7908632 0.7908632 0.8325437 0.8325437 0.8559912 0.8559912 1.0354794 1.0354794 1.3005590 1.3005590 1.3873477 1.3873477 1.4724964 1.4724964 1.5146686 1.5146686 1.5621108 1.5621108 1.6376689 1.6376689 1.7436519 1.7436519 1.8410570 1.8410570 1.8772613 1.8772613 1.9073378 1.9073378 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= 0.00000 0.50000 0.08590 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252339 -5.7252339 -3.2449539 -3.2449539 -3.2396822 -3.2396822 -3.2142046 -3.2142046 -1.9873502 -1.9873502 -1.9838093 -1.9838093 -1.9831639 -1.9831639 -1.9815114 -1.9815114 -1.9779695 -1.9779695 -1.9776961 -1.9776961 -1.9771111 -1.9771111 -1.9765671 -1.9765671 -1.9746035 -1.9746035 -1.9731397 -1.9731397 -0.3584282 -0.3584282 -0.1204354 -0.1204354 0.1968666 0.1968666 0.3647356 0.3647356 0.4470378 0.4470378 0.5240478 0.5240478 0.5447036 0.5447036 0.5855986 0.5855986 0.6178992 0.6178992 0.7911626 0.7911626 0.8327231 0.8327231 0.8560056 0.8560056 1.0362462 1.0362462 1.3005825 1.3005825 1.3864540 1.3864540 1.4730720 1.4730720 1.5148361 1.5148361 1.5623850 1.5623850 1.6370171 1.6370171 1.7440211 1.7440211 1.8414308 1.8414308 1.8775296 1.8775296 1.9068056 1.9068056 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.08535 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252341 -5.7252341 -3.2449501 -3.2449501 -3.2396826 -3.2396826 -3.2142050 -3.2142050 -1.9873527 -1.9873527 -1.9838083 -1.9838083 -1.9831673 -1.9831673 -1.9815105 -1.9815105 -1.9779686 -1.9779686 -1.9776948 -1.9776948 -1.9771115 -1.9771115 -1.9765680 -1.9765680 -1.9746036 -1.9746036 -1.9731399 -1.9731399 -0.3585404 -0.3585404 -0.1205221 -0.1205221 0.1967607 0.1967607 0.3646470 0.3646470 0.4470518 0.4470518 0.5240845 0.5240845 0.5447339 0.5447339 0.5857609 0.5857609 0.6178449 0.6178449 0.7914567 0.7914567 0.8329038 0.8329038 0.8560242 0.8560242 1.0370111 1.0370111 1.3006050 1.3006050 1.3855612 1.3855612 1.4736371 1.4736371 1.5150140 1.5150140 1.5626567 1.5626567 1.6363684 1.6363684 1.7443922 1.7443922 1.8417932 1.8417932 1.8777945 1.8777945 1.9062849 1.9062849 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= 0.00000 0.50000 0.08480 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252344 -5.7252344 -3.2449464 -3.2449464 -3.2396830 -3.2396830 -3.2142053 -3.2142053 -1.9873553 -1.9873553 -1.9838072 -1.9838072 -1.9831706 -1.9831706 -1.9815096 -1.9815096 -1.9779678 -1.9779678 -1.9776936 -1.9776936 -1.9771119 -1.9771119 -1.9765688 -1.9765688 -1.9746038 -1.9746038 -1.9731401 -1.9731401 -0.3586518 -0.3586518 -0.1206082 -0.1206082 0.1966554 0.1966554 0.3645589 0.3645589 0.4470657 0.4470657 0.5241205 0.5241205 0.5447640 0.5447640 0.5859228 0.5859228 0.6177904 0.6177904 0.7917453 0.7917453 0.8330857 0.8330857 0.8560470 0.8560470 1.0377741 1.0377741 1.3006265 1.3006265 1.3846694 1.3846694 1.4741913 1.4741913 1.5152023 1.5152023 1.5629259 1.5629259 1.6357229 1.6357229 1.7447651 1.7447651 1.8421436 1.8421436 1.8780556 1.8780556 1.9057766 1.9057766 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= 0.00000 0.50000 0.08425 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252347 -5.7252347 -3.2449426 -3.2449426 -3.2396834 -3.2396834 -3.2142056 -3.2142056 -1.9873578 -1.9873578 -1.9838061 -1.9838061 -1.9831740 -1.9831740 -1.9815088 -1.9815088 -1.9779669 -1.9779669 -1.9776924 -1.9776924 -1.9771123 -1.9771123 -1.9765696 -1.9765696 -1.9746039 -1.9746039 -1.9731402 -1.9731402 -0.3587626 -0.3587626 -0.1206938 -0.1206938 0.1965508 0.1965508 0.3644713 0.3644713 0.4470795 0.4470795 0.5241558 0.5241558 0.5447938 0.5447938 0.5860844 0.5860844 0.6177356 0.6177356 0.7920286 0.7920286 0.8332685 0.8332685 0.8560742 0.8560742 1.0385351 1.0385351 1.3006469 1.3006469 1.3837789 1.3837789 1.4747343 1.4747343 1.5154013 1.5154013 1.5631928 1.5631928 1.6350809 1.6350809 1.7451397 1.7451397 1.8424816 1.8424816 1.8783125 1.8783125 1.9052814 1.9052814 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08370 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252350 -5.7252350 -3.2449389 -3.2449389 -3.2396838 -3.2396838 -3.2142060 -3.2142060 -1.9873603 -1.9873603 -1.9838051 -1.9838051 -1.9831773 -1.9831773 -1.9815079 -1.9815079 -1.9779660 -1.9779660 -1.9776912 -1.9776912 -1.9771127 -1.9771127 -1.9765705 -1.9765705 -1.9746041 -1.9746041 -1.9731404 -1.9731404 -0.3588727 -0.3588727 -0.1207788 -0.1207788 0.1964469 0.1964469 0.3643842 0.3643842 0.4470932 0.4470932 0.5241904 0.5241904 0.5448235 0.5448235 0.5862456 0.5862456 0.6176805 0.6176805 0.7923065 0.7923065 0.8334522 0.8334522 0.8561059 0.8561059 1.0392942 1.0392942 1.3006662 1.3006662 1.3828896 1.3828896 1.4752657 1.4752657 1.5156109 1.5156109 1.5634573 1.5634573 1.6344425 1.6344425 1.7455158 1.7455158 1.8428067 1.8428067 1.8785648 1.8785648 1.9048004 1.9048004 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= 0.00000 0.50000 0.08315 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252353 -5.7252353 -3.2449353 -3.2449353 -3.2396842 -3.2396842 -3.2142063 -3.2142063 -1.9873628 -1.9873628 -1.9838040 -1.9838040 -1.9831806 -1.9831806 -1.9815071 -1.9815071 -1.9779652 -1.9779652 -1.9776900 -1.9776900 -1.9771131 -1.9771131 -1.9765713 -1.9765713 -1.9746042 -1.9746042 -1.9731405 -1.9731405 -0.3589820 -0.3589820 -0.1208633 -0.1208633 0.1963436 0.1963436 0.3642976 0.3642976 0.4471068 0.4471068 0.5242242 0.5242242 0.5448530 0.5448530 0.5864064 0.5864064 0.6176251 0.6176251 0.7925791 0.7925791 0.8336365 0.8336365 0.8561423 0.8561423 1.0400512 1.0400512 1.3006845 1.3006845 1.3820018 1.3820018 1.4757853 1.4757853 1.5158313 1.5158313 1.5637198 1.5637198 1.6338079 1.6338079 1.7458933 1.7458933 1.8431184 1.8431184 1.8788121 1.8788121 1.9043345 1.9043345 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= 0.00000 0.50000 0.08260 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252356 -5.7252356 -3.2449316 -3.2449316 -3.2396846 -3.2396846 -3.2142066 -3.2142066 -1.9873653 -1.9873653 -1.9838030 -1.9838030 -1.9831839 -1.9831839 -1.9815062 -1.9815062 -1.9779644 -1.9779644 -1.9776888 -1.9776888 -1.9771134 -1.9771134 -1.9765721 -1.9765721 -1.9746044 -1.9746044 -1.9731407 -1.9731407 -0.3590907 -0.3590907 -0.1209473 -0.1209473 0.1962410 0.1962410 0.3642115 0.3642115 0.4471203 0.4471203 0.5242574 0.5242574 0.5448822 0.5448822 0.5865669 0.5865669 0.6175694 0.6175694 0.7928463 0.7928463 0.8338213 0.8338213 0.8561835 0.8561835 1.0408062 1.0408062 1.3007017 1.3007017 1.3811155 1.3811155 1.4762927 1.4762927 1.5160624 1.5160624 1.5639801 1.5639801 1.6331772 1.6331772 1.7462721 1.7462721 1.8434162 1.8434162 1.8790537 1.8790537 1.9038847 1.9038847 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)) : 0.110 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= 0.00000 0.50000 0.08205 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252359 -5.7252359 -3.2449280 -3.2449280 -3.2396850 -3.2396850 -3.2142070 -3.2142070 -1.9873678 -1.9873678 -1.9838020 -1.9838020 -1.9831872 -1.9831872 -1.9815054 -1.9815054 -1.9779635 -1.9779635 -1.9776876 -1.9776876 -1.9771138 -1.9771138 -1.9765729 -1.9765729 -1.9746045 -1.9746045 -1.9731408 -1.9731408 -0.3591986 -0.3591986 -0.1210307 -0.1210307 0.1961390 0.1961390 0.3641260 0.3641260 0.4471337 0.4471337 0.5242898 0.5242898 0.5449113 0.5449113 0.5867269 0.5867269 0.6175135 0.6175135 0.7931082 0.7931082 0.8340063 0.8340063 0.8562296 0.8562296 1.0415592 1.0415592 1.3007180 1.3007180 1.3802309 1.3802309 1.4767878 1.4767878 1.5163043 1.5163043 1.5642384 1.5642384 1.6325507 1.6325507 1.7466519 1.7466519 1.8436997 1.8436997 1.8792891 1.8792891 1.9034519 1.9034519 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= 0.00000 0.50000 0.08150 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252362 -5.7252362 -3.2449244 -3.2449244 -3.2396854 -3.2396854 -3.2142073 -3.2142073 -1.9873702 -1.9873702 -1.9838009 -1.9838009 -1.9831904 -1.9831904 -1.9815045 -1.9815045 -1.9779627 -1.9779627 -1.9776864 -1.9776864 -1.9771142 -1.9771142 -1.9765737 -1.9765737 -1.9746046 -1.9746046 -1.9731410 -1.9731410 -0.3593058 -0.3593058 -0.1211136 -0.1211136 0.1960377 0.1960377 0.3640409 0.3640409 0.4471470 0.4471470 0.5243216 0.5243216 0.5449402 0.5449402 0.5868866 0.5868866 0.6174573 0.6174573 0.7933649 0.7933649 0.8341913 0.8341913 0.8562807 0.8562807 1.0423100 1.0423100 1.3007331 1.3007331 1.3793481 1.3793481 1.4772703 1.4772703 1.5165570 1.5165570 1.5644948 1.5644948 1.6319284 1.6319284 1.7470327 1.7470327 1.8439685 1.8439685 1.8795179 1.8795179 1.9030374 1.9030374 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= 0.00000 0.50000 0.08095 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252364 -5.7252364 -3.2449208 -3.2449208 -3.2396858 -3.2396858 -3.2142076 -3.2142076 -1.9873726 -1.9873726 -1.9837999 -1.9837999 -1.9831936 -1.9831936 -1.9815037 -1.9815037 -1.9779618 -1.9779618 -1.9776852 -1.9776852 -1.9771146 -1.9771146 -1.9765745 -1.9765745 -1.9746048 -1.9746048 -1.9731411 -1.9731411 -0.3594123 -0.3594123 -0.1211960 -0.1211960 0.1959371 0.1959371 0.3639564 0.3639564 0.4471602 0.4471602 0.5243528 0.5243528 0.5449688 0.5449688 0.5870460 0.5870460 0.6174008 0.6174008 0.7936163 0.7936163 0.8343762 0.8343762 0.8563370 0.8563370 1.0430587 1.0430587 1.3007473 1.3007473 1.3784672 1.3784672 1.4777399 1.4777399 1.5168203 1.5168203 1.5647495 1.5647495 1.6313107 1.6313107 1.7474143 1.7474143 1.8442220 1.8442220 1.8797394 1.8797394 1.9026421 1.9026421 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.08040 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252367 -5.7252367 -3.2449172 -3.2449172 -3.2396862 -3.2396862 -3.2142079 -3.2142079 -1.9873751 -1.9873751 -1.9837989 -1.9837989 -1.9831968 -1.9831968 -1.9815028 -1.9815028 -1.9779610 -1.9779610 -1.9776841 -1.9776841 -1.9771150 -1.9771150 -1.9765753 -1.9765753 -1.9746049 -1.9746049 -1.9731413 -1.9731413 -0.3595181 -0.3595181 -0.1212778 -0.1212778 0.1958371 0.1958371 0.3638724 0.3638724 0.4471733 0.4471733 0.5243833 0.5243833 0.5449973 0.5449973 0.5872049 0.5872049 0.6173441 0.6173441 0.7938624 0.7938624 0.8345608 0.8345608 0.8563987 0.8563987 1.0438053 1.0438053 1.3007604 1.3007604 1.3775884 1.3775884 1.4781967 1.4781967 1.5170942 1.5170942 1.5650025 1.5650025 1.6306975 1.6306975 1.7477966 1.7477966 1.8444598 1.8444598 1.8799530 1.8799530 1.9022671 1.9022671 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07985 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252370 -5.7252370 -3.2449137 -3.2449137 -3.2396866 -3.2396866 -3.2142082 -3.2142082 -1.9873775 -1.9873775 -1.9837979 -1.9837979 -1.9832000 -1.9832000 -1.9815020 -1.9815020 -1.9779602 -1.9779602 -1.9776829 -1.9776829 -1.9771153 -1.9771153 -1.9765761 -1.9765761 -1.9746051 -1.9746051 -1.9731414 -1.9731414 -0.3596231 -0.3596231 -0.1213591 -0.1213591 0.1957378 0.1957378 0.3637888 0.3637888 0.4471863 0.4471863 0.5244132 0.5244132 0.5450256 0.5450256 0.5873634 0.5873634 0.6172870 0.6172870 0.7941034 0.7941034 0.8347448 0.8347448 0.8564658 0.8564658 1.0445496 1.0445496 1.3007724 1.3007724 1.3767117 1.3767117 1.4786403 1.4786403 1.5173785 1.5173785 1.5652540 1.5652540 1.6300892 1.6300892 1.7481793 1.7481793 1.8446815 1.8446815 1.8801580 1.8801580 1.9019136 1.9019136 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07930 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252373 -5.7252373 -3.2449102 -3.2449102 -3.2396870 -3.2396870 -3.2142086 -3.2142086 -1.9873799 -1.9873799 -1.9837969 -1.9837969 -1.9832032 -1.9832032 -1.9815012 -1.9815012 -1.9779594 -1.9779594 -1.9776817 -1.9776817 -1.9771157 -1.9771157 -1.9765769 -1.9765769 -1.9746052 -1.9746052 -1.9731416 -1.9731416 -0.3597275 -0.3597275 -0.1214398 -0.1214398 0.1956391 0.1956391 0.3637058 0.3637058 0.4471992 0.4471992 0.5244425 0.5244425 0.5450536 0.5450536 0.5875216 0.5875216 0.6172297 0.6172297 0.7943393 0.7943393 0.8349280 0.8349280 0.8565385 0.8565385 1.0452917 1.0452917 1.3007835 1.3007835 1.3758372 1.3758372 1.4790707 1.4790707 1.5176732 1.5176732 1.5655041 1.5655041 1.6294857 1.6294857 1.7485624 1.7485624 1.8448867 1.8448867 1.8803540 1.8803540 1.9015824 1.9015824 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)) : 0.010 10297.193 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= 0.00000 0.50000 0.07874 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252375 -5.7252375 -3.2449067 -3.2449067 -3.2396873 -3.2396873 -3.2142089 -3.2142089 -1.9873822 -1.9873822 -1.9837959 -1.9837959 -1.9832063 -1.9832063 -1.9815004 -1.9815004 -1.9779586 -1.9779586 -1.9776806 -1.9776806 -1.9771161 -1.9771161 -1.9765776 -1.9765776 -1.9746053 -1.9746053 -1.9731417 -1.9731417 -0.3598311 -0.3598311 -0.1215200 -0.1215200 0.1955411 0.1955411 0.3636234 0.3636234 0.4472121 0.4472121 0.5244711 0.5244711 0.5450815 0.5450815 0.5876793 0.5876793 0.6171721 0.6171721 0.7945701 0.7945701 0.8351103 0.8351103 0.8566169 0.8566169 1.0460315 1.0460315 1.3007935 1.3007935 1.3749650 1.3749650 1.4794879 1.4794879 1.5179779 1.5179779 1.5657530 1.5657530 1.6288874 1.6288874 1.7489456 1.7489456 1.8450749 1.8450749 1.8805402 1.8805402 1.9012748 1.9012748 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= 0.00000 0.50000 0.07819 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252378 -5.7252378 -3.2449032 -3.2449032 -3.2396877 -3.2396877 -3.2142092 -3.2142092 -1.9873846 -1.9873846 -1.9837949 -1.9837949 -1.9832094 -1.9832094 -1.9814995 -1.9814995 -1.9779577 -1.9779577 -1.9776794 -1.9776794 -1.9771164 -1.9771164 -1.9765784 -1.9765784 -1.9746055 -1.9746055 -1.9731419 -1.9731419 -0.3599340 -0.3599340 -0.1215996 -0.1215996 0.1954438 0.1954438 0.3635414 0.3635414 0.4472248 0.4472248 0.5244992 0.5244992 0.5451091 0.5451091 0.5878367 0.5878367 0.6171143 0.6171143 0.7947959 0.7947959 0.8352913 0.8352913 0.8567011 0.8567011 1.0467690 1.0467690 1.3008025 1.3008025 1.3740953 1.3740953 1.4798917 1.4798917 1.5182925 1.5182925 1.5660009 1.5660009 1.6282944 1.6282944 1.7493289 1.7493289 1.8452459 1.8452459 1.8807162 1.8807162 1.9009917 1.9009917 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= 0.00000 0.50000 0.07764 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252381 -5.7252381 -3.2448997 -3.2448997 -3.2396881 -3.2396881 -3.2142095 -3.2142095 -1.9873869 -1.9873869 -1.9837939 -1.9837939 -1.9832125 -1.9832125 -1.9814987 -1.9814987 -1.9779569 -1.9779569 -1.9776783 -1.9776783 -1.9771168 -1.9771168 -1.9765791 -1.9765791 -1.9746056 -1.9746056 -1.9731420 -1.9731420 -0.3600362 -0.3600362 -0.1216787 -0.1216787 0.1953471 0.1953471 0.3634600 0.3634600 0.4472374 0.4472374 0.5245267 0.5245267 0.5451366 0.5451366 0.5879937 0.5879937 0.6170561 0.6170561 0.7950166 0.7950166 0.8354709 0.8354709 0.8567913 0.8567913 1.0475042 1.0475042 1.3008104 1.3008104 1.3732281 1.3732281 1.4802822 1.4802822 1.5186167 1.5186167 1.5662478 1.5662478 1.6277067 1.6277067 1.7497119 1.7497119 1.8453991 1.8453991 1.8808814 1.8808814 1.9007339 1.9007339 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)) : 0.110 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= 0.00000 0.50000 0.07709 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252383 -5.7252383 -3.2448963 -3.2448963 -3.2396885 -3.2396885 -3.2142098 -3.2142098 -1.9873893 -1.9873893 -1.9837929 -1.9837929 -1.9832156 -1.9832156 -1.9814979 -1.9814979 -1.9779561 -1.9779561 -1.9776772 -1.9776772 -1.9771172 -1.9771172 -1.9765799 -1.9765799 -1.9746057 -1.9746057 -1.9731421 -1.9731421 -0.3601377 -0.3601377 -0.1217573 -0.1217573 0.1952511 0.1952511 0.3633791 0.3633791 0.4472500 0.4472500 0.5245536 0.5245536 0.5451638 0.5451638 0.5881502 0.5881502 0.6169977 0.6169977 0.7952325 0.7952325 0.8356490 0.8356490 0.8568875 0.8568875 1.0482370 1.0482370 1.3008173 1.3008173 1.3723636 1.3723636 1.4806594 1.4806594 1.5189502 1.5189502 1.5664940 1.5664940 1.6271246 1.6271246 1.7500946 1.7500946 1.8455344 1.8455344 1.8810353 1.8810353 1.9005025 1.9005025 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07654 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252386 -5.7252386 -3.2448929 -3.2448929 -3.2396888 -3.2396888 -3.2142101 -3.2142101 -1.9873916 -1.9873916 -1.9837920 -1.9837920 -1.9832187 -1.9832187 -1.9814971 -1.9814971 -1.9779553 -1.9779553 -1.9776760 -1.9776760 -1.9771175 -1.9771175 -1.9765806 -1.9765806 -1.9746058 -1.9746058 -1.9731423 -1.9731423 -0.3602385 -0.3602385 -0.1218353 -0.1218353 0.1951558 0.1951558 0.3632987 0.3632987 0.4472624 0.4472624 0.5245799 0.5245799 0.5451909 0.5451909 0.5883064 0.5883064 0.6169390 0.6169390 0.7954434 0.7954434 0.8358252 0.8358252 0.8569899 0.8569899 1.0489673 1.0489673 1.3008232 1.3008232 1.3715018 1.3715018 1.4810234 1.4810234 1.5192925 1.5192925 1.5667397 1.5667397 1.6265483 1.6265483 1.7504767 1.7504767 1.8456514 1.8456514 1.8811776 1.8811776 1.9002980 1.9002980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07599 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252388 -5.7252388 -3.2448883 -3.2448883 -3.2396887 -3.2396887 -3.2142090 -3.2142090 -1.9873933 -1.9873933 -1.9837876 -1.9837876 -1.9832214 -1.9832214 -1.9814837 -1.9814837 -1.9779180 -1.9779180 -1.9776707 -1.9776707 -1.9771134 -1.9771134 -1.9765814 -1.9765814 -1.9745781 -1.9745781 -1.9731423 -1.9731423 -0.3603384 -0.3603384 -0.1219125 -0.1219125 0.1950614 0.1950614 0.3632214 0.3632214 0.4472752 0.4472752 0.5246059 0.5246059 0.5452252 0.5452252 0.5884640 0.5884640 0.6168967 0.6168967 0.7956525 0.7956525 0.8359996 0.8359996 0.8571013 0.8571013 1.0496965 1.0496965 1.3008292 1.3008292 1.3706433 1.3706433 1.4813742 1.4813742 1.5196445 1.5196445 1.5669863 1.5669863 1.6259778 1.6259778 1.7508657 1.7508657 1.8457526 1.8457526 1.8813082 1.8813082 1.9001229 1.9001229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07544 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252390 -5.7252390 -3.2448850 -3.2448850 -3.2396891 -3.2396891 -3.2142093 -3.2142093 -1.9873956 -1.9873956 -1.9837866 -1.9837866 -1.9832245 -1.9832245 -1.9814829 -1.9814829 -1.9779172 -1.9779172 -1.9776695 -1.9776695 -1.9771138 -1.9771138 -1.9765821 -1.9765821 -1.9745782 -1.9745782 -1.9731424 -1.9731424 -0.3604377 -0.3604377 -0.1219894 -0.1219894 0.1949674 0.1949674 0.3631420 0.3631420 0.4472874 0.4472874 0.5246311 0.5246311 0.5452518 0.5452518 0.5886193 0.5886193 0.6168374 0.6168374 0.7958539 0.7958539 0.8361715 0.8361715 0.8572163 0.8572163 1.0504219 1.0504219 1.3008330 1.3008330 1.3697873 1.3697873 1.4817119 1.4817119 1.5200035 1.5200035 1.5672315 1.5672315 1.6254133 1.6254133 1.7512462 1.7512462 1.8458323 1.8458323 1.8814265 1.8814265 1.8999740 1.8999740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07489 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252393 -5.7252393 -3.2448816 -3.2448816 -3.2396894 -3.2396894 -3.2142096 -3.2142096 -1.9873979 -1.9873979 -1.9837857 -1.9837857 -1.9832275 -1.9832275 -1.9814822 -1.9814822 -1.9779164 -1.9779164 -1.9776685 -1.9776685 -1.9771141 -1.9771141 -1.9765828 -1.9765828 -1.9745784 -1.9745784 -1.9731426 -1.9731426 -0.3605363 -0.3605363 -0.1220658 -0.1220658 0.1948740 0.1948740 0.3630632 0.3630632 0.4472996 0.4472996 0.5246559 0.5246559 0.5452782 0.5452782 0.5887743 0.5887743 0.6167779 0.6167779 0.7960506 0.7960506 0.8363411 0.8363411 0.8573378 0.8573378 1.0511448 1.0511448 1.3008358 1.3008358 1.3689342 1.3689342 1.4820366 1.4820366 1.5203702 1.5203702 1.5674768 1.5674768 1.6248550 1.6248550 1.7516255 1.7516255 1.8458930 1.8458930 1.8815327 1.8815327 1.8998535 1.8998535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07434 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252396 -5.7252396 -3.2448783 -3.2448783 -3.2396898 -3.2396898 -3.2142099 -3.2142099 -1.9874001 -1.9874001 -1.9837848 -1.9837848 -1.9832304 -1.9832304 -1.9814814 -1.9814814 -1.9779157 -1.9779157 -1.9776674 -1.9776674 -1.9771145 -1.9771145 -1.9765836 -1.9765836 -1.9745786 -1.9745786 -1.9731427 -1.9731427 -0.3606342 -0.3606342 -0.1221416 -0.1221416 0.1947813 0.1947813 0.3629849 0.3629849 0.4473117 0.4473117 0.5246801 0.5246801 0.5453044 0.5453044 0.5889288 0.5889288 0.6167181 0.6167181 0.7962426 0.7962426 0.8365081 0.8365081 0.8574658 0.8574658 1.0518652 1.0518652 1.3008375 1.3008375 1.3680843 1.3680843 1.4823486 1.4823486 1.5207440 1.5207440 1.5677225 1.5677225 1.6243029 1.6243029 1.7520035 1.7520035 1.8459347 1.8459347 1.8816268 1.8816268 1.8997614 1.8997614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07379 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252398 -5.7252398 -3.2448750 -3.2448750 -3.2396902 -3.2396902 -3.2142102 -3.2142102 -1.9874024 -1.9874024 -1.9837838 -1.9837838 -1.9832334 -1.9832334 -1.9814806 -1.9814806 -1.9779150 -1.9779150 -1.9776663 -1.9776663 -1.9771149 -1.9771149 -1.9765843 -1.9765843 -1.9745788 -1.9745788 -1.9731428 -1.9731428 -0.3607314 -0.3607314 -0.1222169 -0.1222169 0.1946893 0.1946893 0.3629071 0.3629071 0.4473236 0.4473236 0.5247038 0.5247038 0.5453304 0.5453304 0.5890829 0.5890829 0.6166580 0.6166580 0.7964302 0.7964302 0.8366723 0.8366723 0.8576005 0.8576005 1.0525830 1.0525830 1.3008382 1.3008382 1.3672375 1.3672375 1.4826479 1.4826479 1.5211245 1.5211245 1.5679687 1.5679687 1.6237572 1.6237572 1.7523800 1.7523800 1.8459572 1.8459572 1.8817091 1.8817091 1.8996977 1.8996977 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2890.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07324 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252401 -5.7252401 -3.2448717 -3.2448717 -3.2396905 -3.2396905 -3.2142105 -3.2142105 -1.9874046 -1.9874046 -1.9837829 -1.9837829 -1.9832363 -1.9832363 -1.9814798 -1.9814798 -1.9779142 -1.9779142 -1.9776652 -1.9776652 -1.9771152 -1.9771152 -1.9765850 -1.9765850 -1.9745790 -1.9745790 -1.9731430 -1.9731430 -0.3608279 -0.3608279 -0.1222917 -0.1222917 0.1945979 0.1945979 0.3628299 0.3628299 0.4473355 0.4473355 0.5247269 0.5247269 0.5453561 0.5453561 0.5892366 0.5892366 0.6165976 0.6165976 0.7966132 0.7966132 0.8368336 0.8368336 0.8577418 0.8577418 1.0532982 1.0532982 1.3008378 1.3008378 1.3663941 1.3663941 1.4829349 1.4829349 1.5215111 1.5215111 1.5682158 1.5682158 1.6232181 1.6232181 1.7527547 1.7527547 1.8459606 1.8459606 1.8817800 1.8817800 1.8996622 1.8996622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07269 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252403 -5.7252403 -3.2448685 -3.2448685 -3.2396909 -3.2396909 -3.2142108 -3.2142108 -1.9874068 -1.9874068 -1.9837820 -1.9837820 -1.9832392 -1.9832392 -1.9814791 -1.9814791 -1.9779135 -1.9779135 -1.9776641 -1.9776641 -1.9771156 -1.9771156 -1.9765857 -1.9765857 -1.9745792 -1.9745792 -1.9731431 -1.9731431 -0.3609237 -0.3609237 -0.1223659 -0.1223659 0.1945072 0.1945072 0.3627531 0.3627531 0.4473473 0.4473473 0.5247496 0.5247496 0.5453817 0.5453817 0.5893899 0.5893899 0.6165370 0.6165370 0.7967919 0.7967919 0.8369918 0.8369918 0.8578898 0.8578898 1.0540107 1.0540107 1.3008364 1.3008364 1.3655540 1.3655540 1.4832097 1.4832097 1.5219031 1.5219031 1.5684640 1.5684640 1.6226857 1.6226857 1.7531275 1.7531275 1.8459447 1.8459447 1.8818399 1.8818399 1.8996543 1.8996543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07214 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252406 -5.7252406 -3.2448652 -3.2448652 -3.2396912 -3.2396912 -3.2142111 -3.2142111 -1.9874089 -1.9874089 -1.9837810 -1.9837810 -1.9832421 -1.9832421 -1.9814783 -1.9814783 -1.9779127 -1.9779127 -1.9776631 -1.9776631 -1.9771159 -1.9771159 -1.9765864 -1.9765864 -1.9745794 -1.9745794 -1.9731432 -1.9731432 -0.3610187 -0.3610187 -0.1224395 -0.1224395 0.1944172 0.1944172 0.3626770 0.3626770 0.4473590 0.4473590 0.5247719 0.5247719 0.5454070 0.5454070 0.5895428 0.5895428 0.6164760 0.6164760 0.7969662 0.7969662 0.8371467 0.8371467 0.8580445 0.8580445 1.0547205 1.0547205 1.3008339 1.3008339 1.3647173 1.3647173 1.4834725 1.4834725 1.5223001 1.5223001 1.5687136 1.5687136 1.6221600 1.6221600 1.7534980 1.7534980 1.8459098 1.8459098 1.8818896 1.8818896 1.8996735 1.8996735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07159 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252408 -5.7252408 -3.2448620 -3.2448620 -3.2396916 -3.2396916 -3.2142114 -3.2142114 -1.9874111 -1.9874111 -1.9837801 -1.9837801 -1.9832450 -1.9832450 -1.9814776 -1.9814776 -1.9779120 -1.9779120 -1.9776620 -1.9776620 -1.9771163 -1.9771163 -1.9765871 -1.9765871 -1.9745796 -1.9745796 -1.9731434 -1.9731434 -0.3611130 -0.3611130 -0.1225127 -0.1225127 0.1943278 0.1943278 0.3626013 0.3626013 0.4473706 0.4473706 0.5247936 0.5247936 0.5454321 0.5454321 0.5896953 0.5896953 0.6164149 0.6164149 0.7971362 0.7971362 0.8372982 0.8372982 0.8582060 0.8582060 1.0554276 1.0554276 1.3008303 1.3008303 1.3638842 1.3638842 1.4837237 1.4837237 1.5227013 1.5227013 1.5689648 1.5689648 1.6216413 1.6216413 1.7538662 1.7538662 1.8458560 1.8458560 1.8819296 1.8819296 1.8997190 1.8997190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07104 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252411 -5.7252411 -3.2448588 -3.2448588 -3.2396919 -3.2396919 -3.2142117 -3.2142117 -1.9874132 -1.9874132 -1.9837792 -1.9837792 -1.9832478 -1.9832478 -1.9814768 -1.9814768 -1.9779113 -1.9779113 -1.9776610 -1.9776610 -1.9771166 -1.9771166 -1.9765878 -1.9765878 -1.9745798 -1.9745798 -1.9731435 -1.9731435 -0.3612067 -0.3612067 -0.1225852 -0.1225852 0.1942392 0.1942392 0.3625262 0.3625262 0.4473821 0.4473821 0.5248149 0.5248149 0.5454570 0.5454570 0.5898473 0.5898473 0.6163534 0.6163534 0.7973021 0.7973021 0.8374463 0.8374463 0.8583743 0.8583743 1.0561319 1.0561319 1.3008257 1.3008257 1.3630548 1.3630548 1.4839635 1.4839635 1.5231062 1.5231062 1.5692181 1.5692181 1.6211295 1.6211295 1.7542316 1.7542316 1.8457834 1.8457834 1.8819609 1.8819609 1.8997898 1.8997898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07048 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252413 -5.7252413 -3.2448557 -3.2448557 -3.2396923 -3.2396923 -3.2142120 -3.2142120 -1.9874154 -1.9874154 -1.9837783 -1.9837783 -1.9832506 -1.9832506 -1.9814761 -1.9814761 -1.9779106 -1.9779106 -1.9776599 -1.9776599 -1.9771169 -1.9771169 -1.9765885 -1.9765885 -1.9745799 -1.9745799 -1.9731436 -1.9731436 -0.3612996 -0.3612996 -0.1226572 -0.1226572 0.1941511 0.1941511 0.3624516 0.3624516 0.4473935 0.4473935 0.5248357 0.5248357 0.5454817 0.5454817 0.5899989 0.5899989 0.6162916 0.6162916 0.7974639 0.7974639 0.8375907 0.8375907 0.8585494 0.8585494 1.0568334 1.0568334 1.3008200 1.3008200 1.3622290 1.3622290 1.4841921 1.4841921 1.5235140 1.5235140 1.5694736 1.5694736 1.6206250 1.6206250 1.7545941 1.7545941 1.8456923 1.8456923 1.8819843 1.8819843 1.8998850 1.8998850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06993 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252416 -5.7252416 -3.2448525 -3.2448525 -3.2396926 -3.2396926 -3.2142123 -3.2142123 -1.9874175 -1.9874175 -1.9837774 -1.9837774 -1.9832535 -1.9832535 -1.9814753 -1.9814753 -1.9779099 -1.9779099 -1.9776589 -1.9776589 -1.9771173 -1.9771173 -1.9765891 -1.9765891 -1.9745801 -1.9745801 -1.9731438 -1.9731438 -0.3613917 -0.3613917 -0.1227287 -0.1227287 0.1940638 0.1940638 0.3623776 0.3623776 0.4474048 0.4474048 0.5248561 0.5248561 0.5455062 0.5455062 0.5901501 0.5901501 0.6162296 0.6162296 0.7976216 0.7976216 0.8377313 0.8377313 0.8587312 0.8587312 1.0575321 1.0575321 1.3008132 1.3008132 1.3614071 1.3614071 1.4844100 1.4844100 1.5239240 1.5239240 1.5697318 1.5697318 1.6201276 1.6201276 1.7549535 1.7549535 1.8455831 1.8455831 1.8820008 1.8820008 1.9000034 1.9000034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06938 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252418 -5.7252418 -3.2448494 -3.2448494 -3.2396929 -3.2396929 -3.2142126 -3.2142126 -1.9874196 -1.9874196 -1.9837766 -1.9837766 -1.9832562 -1.9832562 -1.9814746 -1.9814746 -1.9779092 -1.9779092 -1.9776579 -1.9776579 -1.9771176 -1.9771176 -1.9765898 -1.9765898 -1.9745803 -1.9745803 -1.9731439 -1.9731439 -0.3614832 -0.3614832 -0.1227996 -0.1227996 0.1939771 0.1939771 0.3623041 0.3623041 0.4474160 0.4474160 0.5248760 0.5248760 0.5455304 0.5455304 0.5903008 0.5903008 0.6161673 0.6161673 0.7977753 0.7977753 0.8378682 0.8378682 0.8589198 0.8589198 1.0582279 1.0582279 1.3008053 1.3008053 1.3605890 1.3605890 1.4846173 1.4846173 1.5243356 1.5243356 1.5699929 1.5699929 1.6196377 1.6196377 1.7553094 1.7553094 1.8454561 1.8454561 1.8820114 1.8820114 1.9001438 1.9001438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06883 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252421 -5.7252421 -3.2448463 -3.2448463 -3.2396933 -3.2396933 -3.2142128 -3.2142128 -1.9874217 -1.9874217 -1.9837757 -1.9837757 -1.9832590 -1.9832590 -1.9814739 -1.9814739 -1.9779085 -1.9779085 -1.9776568 -1.9776568 -1.9771180 -1.9771180 -1.9765905 -1.9765905 -1.9745805 -1.9745805 -1.9731440 -1.9731440 -0.3615739 -0.3615739 -0.1228700 -0.1228700 0.1938911 0.1938911 0.3622312 0.3622312 0.4474272 0.4474272 0.5248955 0.5248955 0.5455545 0.5455545 0.5904512 0.5904512 0.6161047 0.6161047 0.7979252 0.7979252 0.8380012 0.8380012 0.8591150 0.8591150 1.0589207 1.0589207 1.3007963 1.3007963 1.3597749 1.3597749 1.4848144 1.4848144 1.5247480 1.5247480 1.5702574 1.5702574 1.6191551 1.6191551 1.7556616 1.7556616 1.8453118 1.8453118 1.8820168 1.8820168 1.9003050 1.9003050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06828 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252423 -5.7252423 -3.2448433 -3.2448433 -3.2396936 -3.2396936 -3.2142131 -3.2142131 -1.9874237 -1.9874237 -1.9837748 -1.9837748 -1.9832617 -1.9832617 -1.9814731 -1.9814731 -1.9779078 -1.9779078 -1.9776558 -1.9776558 -1.9771183 -1.9771183 -1.9765911 -1.9765911 -1.9745806 -1.9745806 -1.9731441 -1.9731441 -0.3616640 -0.3616640 -0.1229398 -0.1229398 0.1938057 0.1938057 0.3621587 0.3621587 0.4474382 0.4474382 0.5249146 0.5249146 0.5455783 0.5455783 0.5906011 0.5906011 0.6160419 0.6160419 0.7980713 0.7980713 0.8381302 0.8381302 0.8593169 0.8593169 1.0596107 1.0596107 1.3007861 1.3007861 1.3589649 1.3589649 1.4850015 1.4850015 1.5251605 1.5251605 1.5705255 1.5705255 1.6186801 1.6186801 1.7560099 1.7560099 1.8451506 1.8451506 1.8820182 1.8820182 1.9004855 1.9004855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06773 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252425 -5.7252425 -3.2448402 -3.2448402 -3.2396939 -3.2396939 -3.2142134 -3.2142134 -1.9874258 -1.9874258 -1.9837739 -1.9837739 -1.9832645 -1.9832645 -1.9814724 -1.9814724 -1.9779071 -1.9779071 -1.9776548 -1.9776548 -1.9771186 -1.9771186 -1.9765918 -1.9765918 -1.9745808 -1.9745808 -1.9731443 -1.9731443 -0.3617533 -0.3617533 -0.1230091 -0.1230091 0.1937210 0.1937210 0.3620869 0.3620869 0.4474491 0.4474491 0.5249333 0.5249333 0.5456019 0.5456019 0.5907506 0.5907506 0.6159788 0.6159788 0.7982136 0.7982136 0.8382552 0.8382552 0.8595253 0.8595253 1.0602976 1.0602976 1.3007748 1.3007748 1.3581590 1.3581590 1.4851791 1.4851791 1.5255725 1.5255725 1.5707977 1.5707977 1.6182127 1.6182127 1.7563539 1.7563539 1.8449731 1.8449731 1.8820163 1.8820163 1.9006842 1.9006842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06718 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252428 -5.7252428 -3.2448372 -3.2448372 -3.2396943 -3.2396943 -3.2142137 -3.2142137 -1.9874278 -1.9874278 -1.9837731 -1.9837731 -1.9832672 -1.9832672 -1.9814717 -1.9814717 -1.9779064 -1.9779064 -1.9776538 -1.9776538 -1.9771189 -1.9771189 -1.9765925 -1.9765925 -1.9745810 -1.9745810 -1.9731444 -1.9731444 -0.3618419 -0.3618419 -0.1230779 -0.1230779 0.1936370 0.1936370 0.3620155 0.3620155 0.4474600 0.4474600 0.5249515 0.5249515 0.5456254 0.5456254 0.5908996 0.5908996 0.6159154 0.6159154 0.7983523 0.7983523 0.8383761 0.8383761 0.8597402 0.8597402 1.0609814 1.0609814 1.3007624 1.3007624 1.3573573 1.3573573 1.4853474 1.4853474 1.5259831 1.5259831 1.5710744 1.5710744 1.6177531 1.6177531 1.7566933 1.7566933 1.8447799 1.8447799 1.8820121 1.8820121 1.9008997 1.9008997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06663 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252430 -5.7252430 -3.2448342 -3.2448342 -3.2396946 -3.2396946 -3.2142139 -3.2142139 -1.9874298 -1.9874298 -1.9837722 -1.9837722 -1.9832698 -1.9832698 -1.9814710 -1.9814710 -1.9779057 -1.9779057 -1.9776528 -1.9776528 -1.9771193 -1.9771193 -1.9765931 -1.9765931 -1.9745812 -1.9745812 -1.9731445 -1.9731445 -0.3619297 -0.3619297 -0.1231460 -0.1231460 0.1935537 0.1935537 0.3619448 0.3619448 0.4474707 0.4474707 0.5249694 0.5249694 0.5456486 0.5456486 0.5910483 0.5910483 0.6158517 0.6158517 0.7984874 0.7984874 0.8384930 0.8384930 0.8599615 0.8599615 1.0616622 1.0616622 1.3007489 1.3007489 1.3565599 1.3565599 1.4855067 1.4855067 1.5263916 1.5263916 1.5713558 1.5713558 1.6173012 1.6173012 1.7570279 1.7570279 1.8445716 1.8445716 1.8820063 1.8820063 1.9011307 1.9011307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06608 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252432 -5.7252432 -3.2448312 -3.2448312 -3.2396949 -3.2396949 -3.2142142 -3.2142142 -1.9874318 -1.9874318 -1.9837714 -1.9837714 -1.9832725 -1.9832725 -1.9814703 -1.9814703 -1.9779050 -1.9779050 -1.9776518 -1.9776518 -1.9771196 -1.9771196 -1.9765937 -1.9765937 -1.9745813 -1.9745813 -1.9731446 -1.9731446 -0.3620169 -0.3620169 -0.1232137 -0.1232137 0.1934710 0.1934710 0.3618745 0.3618745 0.4474814 0.4474814 0.5249869 0.5249869 0.5456715 0.5456715 0.5911965 0.5911965 0.6157877 0.6157877 0.7986190 0.7986190 0.8386058 0.8386058 0.8601890 0.8601890 1.0623399 1.0623399 1.3007341 1.3007341 1.3557670 1.3557670 1.4856573 1.4856573 1.5267973 1.5267973 1.5716424 1.5716424 1.6168571 1.6168571 1.7573574 1.7573574 1.8443490 1.8443490 1.8819996 1.8819996 1.9013761 1.9013761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06553 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252435 -5.7252435 -3.2448283 -3.2448283 -3.2396952 -3.2396952 -3.2142145 -3.2142145 -1.9874338 -1.9874338 -1.9837705 -1.9837705 -1.9832751 -1.9832751 -1.9814695 -1.9814695 -1.9779043 -1.9779043 -1.9776509 -1.9776509 -1.9771199 -1.9771199 -1.9765944 -1.9765944 -1.9745815 -1.9745815 -1.9731448 -1.9731448 -0.3621033 -0.3621033 -0.1232807 -0.1232807 0.1933890 0.1933890 0.3618048 0.3618048 0.4474920 0.4474920 0.5250040 0.5250040 0.5456943 0.5456943 0.5913442 0.5913442 0.6157235 0.6157235 0.7987471 0.7987471 0.8387145 0.8387145 0.8604227 0.8604227 1.0630144 1.0630144 1.3007182 1.3007182 1.3549785 1.3549785 1.4857995 1.4857995 1.5271994 1.5271994 1.5719346 1.5719346 1.6164210 1.6164210 1.7576813 1.7576813 1.8441129 1.8441129 1.8819926 1.8819926 1.9016345 1.9016345 1.9998287 1.9998287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06498 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252437 -5.7252437 -3.2448253 -3.2448253 -3.2396956 -3.2396956 -3.2142147 -3.2142147 -1.9874358 -1.9874358 -1.9837697 -1.9837697 -1.9832777 -1.9832777 -1.9814688 -1.9814688 -1.9779037 -1.9779037 -1.9776499 -1.9776499 -1.9771202 -1.9771202 -1.9765950 -1.9765950 -1.9745817 -1.9745817 -1.9731449 -1.9731449 -0.3621890 -0.3621890 -0.1233473 -0.1233473 0.1933077 0.1933077 0.3617357 0.3617357 0.4475024 0.4475024 0.5250207 0.5250207 0.5457169 0.5457169 0.5914915 0.5914915 0.6156590 0.6156590 0.7988720 0.7988720 0.8388192 0.8388192 0.8606625 0.8606625 1.0636857 1.0636857 1.3007011 1.3007011 1.3541946 1.3541946 1.4859337 1.4859337 1.5275973 1.5275973 1.5722328 1.5722328 1.6159928 1.6159928 1.7579995 1.7579995 1.8438639 1.8438639 1.8819859 1.8819859 1.9019048 1.9019048 1.9996446 1.9996446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06443 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252439 -5.7252439 -3.2448224 -3.2448224 -3.2396959 -3.2396959 -3.2142150 -3.2142150 -1.9874377 -1.9874377 -1.9837689 -1.9837689 -1.9832803 -1.9832803 -1.9814681 -1.9814681 -1.9779030 -1.9779030 -1.9776489 -1.9776489 -1.9771205 -1.9771205 -1.9765956 -1.9765956 -1.9745818 -1.9745818 -1.9731450 -1.9731450 -0.3622740 -0.3622740 -0.1234133 -0.1234133 0.1932271 0.1932271 0.3616671 0.3616671 0.4475128 0.4475128 0.5250370 0.5250370 0.5457392 0.5457392 0.5916384 0.5916384 0.6155942 0.6155942 0.7989935 0.7989935 0.8389198 0.8389198 0.8609081 0.8609081 1.0643538 1.0643538 1.3006827 1.3006827 1.3534154 1.3534154 1.4860601 1.4860601 1.5279903 1.5279903 1.5725373 1.5725373 1.6155726 1.6155726 1.7583116 1.7583116 1.8436029 1.8436029 1.8819800 1.8819800 1.9021859 1.9021859 1.9994647 1.9994647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06388 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252441 -5.7252441 -3.2448195 -3.2448195 -3.2396962 -3.2396962 -3.2142153 -3.2142153 -1.9874397 -1.9874397 -1.9837681 -1.9837681 -1.9832829 -1.9832829 -1.9814675 -1.9814675 -1.9779023 -1.9779023 -1.9776480 -1.9776480 -1.9771208 -1.9771208 -1.9765962 -1.9765962 -1.9745820 -1.9745820 -1.9731451 -1.9731451 -0.3623583 -0.3623583 -0.1234787 -0.1234787 0.1931471 0.1931471 0.3615990 0.3615990 0.4475231 0.4475231 0.5250530 0.5250530 0.5457614 0.5457614 0.5917849 0.5917849 0.6155291 0.6155291 0.7991119 0.7991119 0.8390164 0.8390164 0.8611595 0.8611595 1.0650187 1.0650187 1.3006632 1.3006632 1.3526409 1.3526409 1.4861791 1.4861791 1.5283776 1.5283776 1.5728487 1.5728487 1.6151606 1.6151606 1.7586172 1.7586172 1.8433307 1.8433307 1.8819754 1.8819754 1.9024767 1.9024767 1.9992891 1.9992891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06333 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252444 -5.7252444 -3.2448167 -3.2448167 -3.2396965 -3.2396965 -3.2142155 -3.2142155 -1.9874416 -1.9874416 -1.9837672 -1.9837672 -1.9832854 -1.9832854 -1.9814668 -1.9814668 -1.9779017 -1.9779017 -1.9776470 -1.9776470 -1.9771211 -1.9771211 -1.9765968 -1.9765968 -1.9745821 -1.9745821 -1.9731452 -1.9731452 -0.3624419 -0.3624419 -0.1235436 -0.1235436 0.1930678 0.1930678 0.3615315 0.3615315 0.4475333 0.4475333 0.5250687 0.5250687 0.5457833 0.5457833 0.5919309 0.5919309 0.6154638 0.6154638 0.7992271 0.7992271 0.8391090 0.8391090 0.8614164 0.8614164 1.0656802 1.0656802 1.3006424 1.3006424 1.3518712 1.3518712 1.4862908 1.4862908 1.5287585 1.5287585 1.5731671 1.5731671 1.6147566 1.6147566 1.7589160 1.7589160 1.8430483 1.8430483 1.8819723 1.8819723 1.9027761 1.9027761 1.9991181 1.9991181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06278 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252446 -5.7252446 -3.2448138 -3.2448138 -3.2396968 -3.2396968 -3.2142158 -3.2142158 -1.9874435 -1.9874435 -1.9837664 -1.9837664 -1.9832880 -1.9832880 -1.9814661 -1.9814661 -1.9779010 -1.9779010 -1.9776461 -1.9776461 -1.9771215 -1.9771215 -1.9765974 -1.9765974 -1.9745823 -1.9745823 -1.9731453 -1.9731453 -0.3625247 -0.3625247 -0.1236079 -0.1236079 0.1929891 0.1929891 0.3614646 0.3614646 0.4475434 0.4475434 0.5250840 0.5250840 0.5458050 0.5458050 0.5920765 0.5920765 0.6153982 0.6153982 0.7993392 0.7993392 0.8391977 0.8391977 0.8616788 0.8616788 1.0663383 1.0663383 1.3006203 1.3006203 1.3511064 1.3511064 1.4863956 1.4863956 1.5291325 1.5291325 1.5734932 1.5734932 1.6143608 1.6143608 1.7592076 1.7592076 1.8427564 1.8427564 1.8819710 1.8819710 1.9030833 1.9030833 1.9989517 1.9989517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06222 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252448 -5.7252448 -3.2448110 -3.2448110 -3.2396971 -3.2396971 -3.2142160 -3.2142160 -1.9874453 -1.9874453 -1.9837656 -1.9837656 -1.9832905 -1.9832905 -1.9814654 -1.9814654 -1.9779004 -1.9779004 -1.9776451 -1.9776451 -1.9771218 -1.9771218 -1.9765980 -1.9765980 -1.9745825 -1.9745825 -1.9731454 -1.9731454 -0.3626068 -0.3626068 -0.1236717 -0.1236717 0.1929112 0.1929112 0.3613982 0.3613982 0.4475534 0.4475534 0.5250989 0.5250989 0.5458265 0.5458265 0.5922217 0.5922217 0.6153323 0.6153323 0.7994484 0.7994484 0.8392825 0.8392825 0.8619464 0.8619464 1.0669931 1.0669931 1.3005969 1.3005969 1.3503466 1.3503466 1.4864938 1.4864938 1.5294988 1.5294988 1.5738271 1.5738271 1.6139731 1.6139731 1.7594917 1.7594917 1.8424560 1.8424560 1.8819717 1.8819717 1.9033972 1.9033972 1.9987901 1.9987901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06167 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252450 -5.7252450 -3.2448082 -3.2448082 -3.2396974 -3.2396974 -3.2142163 -3.2142163 -1.9874472 -1.9874472 -1.9837648 -1.9837648 -1.9832930 -1.9832930 -1.9814647 -1.9814647 -1.9778998 -1.9778998 -1.9776442 -1.9776442 -1.9771221 -1.9771221 -1.9765986 -1.9765986 -1.9745826 -1.9745826 -1.9731456 -1.9731456 -0.3626882 -0.3626882 -0.1237349 -0.1237349 0.1928339 0.1928339 0.3613323 0.3613323 0.4475633 0.4475633 0.5251135 0.5251135 0.5458478 0.5458478 0.5923664 0.5923664 0.6152661 0.6152661 0.7995546 0.7995546 0.8393635 0.8393635 0.8622190 0.8622190 1.0676444 1.0676444 1.3005722 1.3005722 1.3495920 1.3495920 1.4865855 1.4865855 1.5298569 1.5298569 1.5741693 1.5741693 1.6135936 1.6135936 1.7597680 1.7597680 1.8421481 1.8421481 1.8819747 1.8819747 1.9037170 1.9037170 1.9986335 1.9986335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06112 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252452 -5.7252452 -3.2448055 -3.2448055 -3.2396977 -3.2396977 -3.2142165 -3.2142165 -1.9874491 -1.9874491 -1.9837640 -1.9837640 -1.9832954 -1.9832954 -1.9814641 -1.9814641 -1.9778991 -1.9778991 -1.9776433 -1.9776433 -1.9771223 -1.9771223 -1.9765992 -1.9765992 -1.9745828 -1.9745828 -1.9731457 -1.9731457 -0.3627689 -0.3627689 -0.1237976 -0.1237976 0.1927573 0.1927573 0.3612670 0.3612670 0.4475732 0.4475732 0.5251278 0.5251278 0.5458689 0.5458689 0.5925107 0.5925107 0.6151997 0.6151997 0.7996580 0.7996580 0.8394408 0.8394408 0.8624965 0.8624965 1.0682922 1.0682922 1.3005462 1.3005462 1.3488425 1.3488425 1.4866712 1.4866712 1.5302061 1.5302061 1.5745202 1.5745202 1.6132223 1.6132223 1.7600359 1.7600359 1.8418335 1.8418335 1.8819799 1.8819799 1.9040419 1.9040419 1.9984819 1.9984819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06057 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252455 -5.7252455 -3.2448027 -3.2448027 -3.2396980 -3.2396980 -3.2142168 -3.2142168 -1.9874509 -1.9874509 -1.9837633 -1.9837633 -1.9832978 -1.9832978 -1.9814634 -1.9814634 -1.9778985 -1.9778985 -1.9776423 -1.9776423 -1.9771226 -1.9771226 -1.9765998 -1.9765998 -1.9745829 -1.9745829 -1.9731458 -1.9731458 -0.3628489 -0.3628489 -0.1238597 -0.1238597 0.1926814 0.1926814 0.3612023 0.3612023 0.4475829 0.4475829 0.5251418 0.5251418 0.5458897 0.5458897 0.5926546 0.5926546 0.6151329 0.6151329 0.7997586 0.7997586 0.8395144 0.8395144 0.8627788 0.8627788 1.0689365 1.0689365 1.3005189 1.3005189 1.3480983 1.3480983 1.4867509 1.4867509 1.5305459 1.5305459 1.5748800 1.5748800 1.6128593 1.6128593 1.7602952 1.7602952 1.8415133 1.8415133 1.8819876 1.8819876 1.9043710 1.9043710 1.9983356 1.9983356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06002 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252457 -5.7252457 -3.2448000 -3.2448000 -3.2396983 -3.2396983 -3.2142170 -3.2142170 -1.9874527 -1.9874527 -1.9837625 -1.9837625 -1.9833003 -1.9833003 -1.9814627 -1.9814627 -1.9778979 -1.9778979 -1.9776414 -1.9776414 -1.9771229 -1.9771229 -1.9766004 -1.9766004 -1.9745831 -1.9745831 -1.9731459 -1.9731459 -0.3629281 -0.3629281 -0.1239213 -0.1239213 0.1926061 0.1926061 0.3611381 0.3611381 0.4475925 0.4475925 0.5251555 0.5251555 0.5459104 0.5459104 0.5927980 0.5927980 0.6150659 0.6150659 0.7998566 0.7998566 0.8395845 0.8395845 0.8630655 0.8630655 1.0695773 1.0695773 1.3004901 1.3004901 1.3473594 1.3473594 1.4868250 1.4868250 1.5308758 1.5308758 1.5752491 1.5752491 1.6125044 1.6125044 1.7605455 1.7605455 1.8411882 1.8411882 1.8819977 1.8819977 1.9047036 1.9047036 1.9981947 1.9981947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05947 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252459 -5.7252459 -3.2447973 -3.2447973 -3.2396986 -3.2396986 -3.2142173 -3.2142173 -1.9874545 -1.9874545 -1.9837617 -1.9837617 -1.9833027 -1.9833027 -1.9814621 -1.9814621 -1.9778973 -1.9778973 -1.9776405 -1.9776405 -1.9771232 -1.9771232 -1.9766009 -1.9766009 -1.9745832 -1.9745832 -1.9731460 -1.9731460 -0.3630067 -0.3630067 -0.1239823 -0.1239823 0.1925315 0.1925315 0.3610745 0.3610745 0.4476021 0.4476021 0.5251688 0.5251688 0.5459308 0.5459308 0.5929410 0.5929410 0.6149986 0.6149986 0.7999518 0.7999518 0.8396510 0.8396510 0.8633565 0.8633565 1.0702144 1.0702144 1.3004600 1.3004600 1.3466260 1.3466260 1.4868937 1.4868937 1.5311953 1.5311953 1.5756278 1.5756278 1.6121577 1.6121577 1.7607864 1.7607864 1.8408594 1.8408594 1.8820103 1.8820103 1.9050390 1.9050390 1.9980593 1.9980593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05892 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252461 -5.7252461 -3.2447946 -3.2447946 -3.2396989 -3.2396989 -3.2142175 -3.2142175 -1.9874563 -1.9874563 -1.9837610 -1.9837610 -1.9833050 -1.9833050 -1.9814614 -1.9814614 -1.9778966 -1.9778966 -1.9776396 -1.9776396 -1.9771235 -1.9771235 -1.9766015 -1.9766015 -1.9745834 -1.9745834 -1.9731461 -1.9731461 -0.3630845 -0.3630845 -0.1240428 -0.1240428 0.1924576 0.1924576 0.3610114 0.3610114 0.4476115 0.4476115 0.5251819 0.5251819 0.5459510 0.5459510 0.5930836 0.5930836 0.6149311 0.6149311 0.8000445 0.8000445 0.8397142 0.8397142 0.8636516 0.8636516 1.0708480 1.0708480 1.3004284 1.3004284 1.3458982 1.3458982 1.4869572 1.4869572 1.5315038 1.5315038 1.5760163 1.5760163 1.6118193 1.6118193 1.7610174 1.7610174 1.8405277 1.8405277 1.8820252 1.8820252 1.9053766 1.9053766 1.9979296 1.9979296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05837 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252463 -5.7252463 -3.2447920 -3.2447920 -3.2396992 -3.2396992 -3.2142177 -3.2142177 -1.9874580 -1.9874580 -1.9837602 -1.9837602 -1.9833074 -1.9833074 -1.9814608 -1.9814608 -1.9778960 -1.9778960 -1.9776387 -1.9776387 -1.9771238 -1.9771238 -1.9766020 -1.9766020 -1.9745835 -1.9745835 -1.9731462 -1.9731462 -0.3631616 -0.3631616 -0.1241027 -0.1241027 0.1923844 0.1923844 0.3609489 0.3609489 0.4476209 0.4476209 0.5251946 0.5251946 0.5459711 0.5459711 0.5932257 0.5932257 0.6148633 0.6148633 0.8001347 0.8001347 0.8397740 0.8397740 0.8639505 0.8639505 1.0714778 1.0714778 1.3003954 1.3003954 1.3451759 1.3451759 1.4870157 1.4870157 1.5318010 1.5318010 1.5764150 1.5764150 1.6114890 1.6114890 1.7612382 1.7612382 1.8401941 1.8401941 1.8820424 1.8820424 1.9057156 1.9057156 1.9978056 1.9978056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05782 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252465 -5.7252465 -3.2447894 -3.2447894 -3.2396995 -3.2396995 -3.2142180 -3.2142180 -1.9874598 -1.9874598 -1.9837594 -1.9837594 -1.9833097 -1.9833097 -1.9814601 -1.9814601 -1.9778954 -1.9778954 -1.9776379 -1.9776379 -1.9771241 -1.9771241 -1.9766026 -1.9766026 -1.9745837 -1.9745837 -1.9731463 -1.9731463 -0.3632379 -0.3632379 -0.1241620 -0.1241620 0.1923118 0.1923118 0.3608869 0.3608869 0.4476302 0.4476302 0.5252071 0.5252071 0.5459909 0.5459909 0.5933674 0.5933674 0.6147951 0.6147951 0.8002224 0.8002224 0.8398306 0.8398306 0.8642532 0.8642532 1.0721039 1.0721039 1.3003609 1.3003609 1.3444594 1.3444594 1.4870695 1.4870695 1.5320865 1.5320865 1.5768240 1.5768240 1.6111668 1.6111668 1.7614484 1.7614484 1.8398594 1.8398594 1.8820620 1.8820620 1.9060554 1.9060554 1.9976877 1.9976877 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05727 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252467 -5.7252467 -3.2447868 -3.2447868 -3.2396997 -3.2396997 -3.2142182 -3.2142182 -1.9874615 -1.9874615 -1.9837587 -1.9837587 -1.9833120 -1.9833120 -1.9814595 -1.9814595 -1.9778948 -1.9778948 -1.9776370 -1.9776370 -1.9771243 -1.9771243 -1.9766031 -1.9766031 -1.9745838 -1.9745838 -1.9731464 -1.9731464 -0.3633136 -0.3633136 -0.1242208 -0.1242208 0.1922399 0.1922399 0.3608255 0.3608255 0.4476394 0.4476394 0.5252193 0.5252193 0.5460105 0.5460105 0.5935086 0.5935086 0.6147267 0.6147267 0.8003077 0.8003077 0.8398841 0.8398841 0.8645594 0.8645594 1.0727262 1.0727262 1.3003249 1.3003249 1.3437488 1.3437488 1.4871186 1.4871186 1.5323599 1.5323599 1.5772435 1.5772435 1.6108528 1.6108528 1.7616475 1.7616475 1.8395247 1.8395247 1.8820837 1.8820837 1.9063956 1.9063956 1.9975758 1.9975758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05672 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252469 -5.7252469 -3.2447842 -3.2447842 -3.2397000 -3.2397000 -3.2142185 -3.2142185 -1.9874632 -1.9874632 -1.9837580 -1.9837580 -1.9833143 -1.9833143 -1.9814589 -1.9814589 -1.9778942 -1.9778942 -1.9776361 -1.9776361 -1.9771246 -1.9771246 -1.9766037 -1.9766037 -1.9745839 -1.9745839 -1.9731465 -1.9731465 -0.3633885 -0.3633885 -0.1242791 -0.1242791 0.1921687 0.1921687 0.3607647 0.3607647 0.4476484 0.4476484 0.5252312 0.5252312 0.5460299 0.5460299 0.5936494 0.5936494 0.6146581 0.6146581 0.8003907 0.8003907 0.8399346 0.8399346 0.8648688 0.8648688 1.0733447 1.0733447 1.3002873 1.3002873 1.3430440 1.3430440 1.4871634 1.4871634 1.5326210 1.5326210 1.5776738 1.5776738 1.6105469 1.6105469 1.7618352 1.7618352 1.8391908 1.8391908 1.8821074 1.8821074 1.9067354 1.9067354 1.9974702 1.9974702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05617 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252471 -5.7252471 -3.2447816 -3.2447816 -3.2397003 -3.2397003 -3.2142187 -3.2142187 -1.9874649 -1.9874649 -1.9837572 -1.9837572 -1.9833166 -1.9833166 -1.9814582 -1.9814582 -1.9778936 -1.9778936 -1.9776353 -1.9776353 -1.9771249 -1.9771249 -1.9766042 -1.9766042 -1.9745841 -1.9745841 -1.9731466 -1.9731466 -0.3634627 -0.3634627 -0.1243368 -0.1243368 0.1920982 0.1920982 0.3607044 0.3607044 0.4476574 0.4476574 0.5252428 0.5252428 0.5460491 0.5460491 0.5937898 0.5937898 0.6145891 0.6145891 0.8004714 0.8004714 0.8399821 0.8399821 0.8651814 0.8651814 1.0739593 1.0739593 1.3002482 1.3002482 1.3423453 1.3423453 1.4872040 1.4872040 1.5328695 1.5328695 1.5781148 1.5781148 1.6102490 1.6102490 1.7620111 1.7620111 1.8388586 1.8388586 1.8821331 1.8821331 1.9070745 1.9070745 1.9973709 1.9973709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05562 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252473 -5.7252473 -3.2447791 -3.2447791 -3.2397006 -3.2397006 -3.2142189 -3.2142189 -1.9874666 -1.9874666 -1.9837565 -1.9837565 -1.9833188 -1.9833188 -1.9814576 -1.9814576 -1.9778931 -1.9778931 -1.9776344 -1.9776344 -1.9771252 -1.9771252 -1.9766047 -1.9766047 -1.9745842 -1.9745842 -1.9731467 -1.9731467 -0.3635362 -0.3635362 -0.1243939 -0.1243939 0.1920284 0.1920284 0.3606447 0.3606447 0.4476664 0.4476664 0.5252542 0.5252542 0.5460680 0.5460680 0.5939297 0.5939297 0.6145199 0.6145199 0.8005499 0.8005499 0.8400268 0.8400268 0.8654968 0.8654968 1.0745700 1.0745700 1.3002075 1.3002075 1.3416526 1.3416526 1.4872406 1.4872406 1.5331051 1.5331051 1.5785668 1.5785668 1.6099592 1.6099592 1.7621746 1.7621746 1.8385290 1.8385290 1.8821607 1.8821607 1.9074122 1.9074122 1.9972781 1.9972781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05507 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252475 -5.7252475 -3.2447766 -3.2447766 -3.2397008 -3.2397008 -3.2142191 -3.2142191 -1.9874683 -1.9874683 -1.9837558 -1.9837558 -1.9833210 -1.9833210 -1.9814570 -1.9814570 -1.9778925 -1.9778925 -1.9776336 -1.9776336 -1.9771254 -1.9771254 -1.9766053 -1.9766053 -1.9745844 -1.9745844 -1.9731468 -1.9731468 -0.3636090 -0.3636090 -0.1244505 -0.1244505 0.1919592 0.1919592 0.3605856 0.3605856 0.4476752 0.4476752 0.5252653 0.5252653 0.5460868 0.5460868 0.5940692 0.5940692 0.6144504 0.6144504 0.8006262 0.8006262 0.8400688 0.8400688 0.8658148 0.8658148 1.0751768 1.0751768 1.3001651 1.3001651 1.3409662 1.3409662 1.4872733 1.4872733 1.5333277 1.5333277 1.5790298 1.5790298 1.6096773 1.6096773 1.7623255 1.7623255 1.8382028 1.8382028 1.8821899 1.8821899 1.9077481 1.9077481 1.9971919 1.9971919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05452 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252477 -5.7252477 -3.2447741 -3.2447741 -3.2397011 -3.2397011 -3.2142194 -3.2142194 -1.9874699 -1.9874699 -1.9837551 -1.9837551 -1.9833232 -1.9833232 -1.9814564 -1.9814564 -1.9778919 -1.9778919 -1.9776327 -1.9776327 -1.9771257 -1.9771257 -1.9766058 -1.9766058 -1.9745845 -1.9745845 -1.9731469 -1.9731469 -0.3636810 -0.3636810 -0.1245065 -0.1245065 0.1918907 0.1918907 0.3605270 0.3605270 0.4476839 0.4476839 0.5252762 0.5252762 0.5461054 0.5461054 0.5942083 0.5942083 0.6143806 0.6143806 0.8007005 0.8007005 0.8401081 0.8401081 0.8661354 0.8661354 1.0757796 1.0757796 1.3001211 1.3001211 1.3402861 1.3402861 1.4873023 1.4873023 1.5335371 1.5335371 1.5795039 1.5795039 1.6094033 1.6094033 1.7624634 1.7624634 1.8378810 1.8378810 1.8822207 1.8822207 1.9080818 1.9080818 1.9971125 1.9971125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05396 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252479 -5.7252479 -3.2447717 -3.2447717 -3.2397014 -3.2397014 -3.2142196 -3.2142196 -1.9874715 -1.9874715 -1.9837544 -1.9837544 -1.9833254 -1.9833254 -1.9814558 -1.9814558 -1.9778913 -1.9778913 -1.9776319 -1.9776319 -1.9771259 -1.9771259 -1.9766063 -1.9766063 -1.9745846 -1.9745846 -1.9731470 -1.9731470 -0.3637523 -0.3637523 -0.1245620 -0.1245620 0.1918229 0.1918229 0.3604690 0.3604690 0.4476925 0.4476925 0.5252868 0.5252868 0.5461237 0.5461237 0.5943469 0.5943469 0.6143105 0.6143105 0.8007727 0.8007727 0.8401449 0.8401449 0.8664582 0.8664582 1.0763783 1.0763783 1.3000754 1.3000754 1.3396123 1.3396123 1.4873278 1.4873278 1.5337333 1.5337333 1.5799890 1.5799890 1.6091372 1.6091372 1.7625877 1.7625877 1.8375642 1.8375642 1.8822529 1.8822529 1.9084128 1.9084128 1.9970400 1.9970400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05341 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252481 -5.7252481 -3.2447692 -3.2447692 -3.2397016 -3.2397016 -3.2142198 -3.2142198 -1.9874732 -1.9874732 -1.9837537 -1.9837537 -1.9833276 -1.9833276 -1.9814552 -1.9814552 -1.9778908 -1.9778908 -1.9776311 -1.9776311 -1.9771262 -1.9771262 -1.9766068 -1.9766068 -1.9745848 -1.9745848 -1.9731471 -1.9731471 -0.3638229 -0.3638229 -0.1246169 -0.1246169 0.1917558 0.1917558 0.3604115 0.3604115 0.4477011 0.4477011 0.5252971 0.5252971 0.5461419 0.5461419 0.5944851 0.5944851 0.6142402 0.6142402 0.8008429 0.8008429 0.8401793 0.8401793 0.8667832 0.8667832 1.0769730 1.0769730 1.3000279 1.3000279 1.3389451 1.3389451 1.4873499 1.4873499 1.5339162 1.5339162 1.5804851 1.5804851 1.6088790 1.6088790 1.7626983 1.7626983 1.8372534 1.8372534 1.8822864 1.8822864 1.9087406 1.9087406 1.9969744 1.9969744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05286 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252482 -5.7252482 -3.2447668 -3.2447668 -3.2397019 -3.2397019 -3.2142200 -3.2142200 -1.9874747 -1.9874747 -1.9837530 -1.9837530 -1.9833297 -1.9833297 -1.9814546 -1.9814546 -1.9778902 -1.9778902 -1.9776303 -1.9776303 -1.9771264 -1.9771264 -1.9766073 -1.9766073 -1.9745849 -1.9745849 -1.9731472 -1.9731472 -0.3638928 -0.3638928 -0.1246713 -0.1246713 0.1916893 0.1916893 0.3603547 0.3603547 0.4477095 0.4477095 0.5253072 0.5253072 0.5461598 0.5461598 0.5946229 0.5946229 0.6141696 0.6141696 0.8009111 0.8009111 0.8402112 0.8402112 0.8671100 0.8671100 1.0775636 1.0775636 1.2999786 1.2999786 1.3382845 1.3382845 1.4873688 1.4873688 1.5340858 1.5340858 1.5809921 1.5809921 1.6086284 1.6086284 1.7627946 1.7627946 1.8369492 1.8369492 1.8823210 1.8823210 1.9090650 1.9090650 1.9969160 1.9969160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05231 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252484 -5.7252484 -3.2447644 -3.2447644 -3.2397022 -3.2397022 -3.2142202 -3.2142202 -1.9874763 -1.9874763 -1.9837523 -1.9837523 -1.9833318 -1.9833318 -1.9814540 -1.9814540 -1.9778897 -1.9778897 -1.9776295 -1.9776295 -1.9771267 -1.9771267 -1.9766078 -1.9766078 -1.9745850 -1.9745850 -1.9731473 -1.9731473 -0.3639620 -0.3639620 -0.1247251 -0.1247251 0.1916235 0.1916235 0.3602983 0.3602983 0.4477179 0.4477179 0.5253171 0.5253171 0.5461776 0.5461776 0.5947602 0.5947602 0.6140987 0.6140987 0.8009775 0.8009775 0.8402410 0.8402410 0.8674385 0.8674385 1.0781500 1.0781500 1.2999275 1.2999275 1.3376306 1.3376306 1.4873846 1.4873846 1.5342421 1.5342421 1.5815099 1.5815099 1.6083856 1.6083856 1.7628763 1.7628763 1.8366525 1.8366525 1.8823566 1.8823566 1.9093854 1.9093854 1.9968648 1.9968648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05176 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252486 -5.7252486 -3.2447621 -3.2447621 -3.2397024 -3.2397024 -3.2142204 -3.2142204 -1.9874779 -1.9874779 -1.9837516 -1.9837516 -1.9833339 -1.9833339 -1.9814534 -1.9814534 -1.9778891 -1.9778891 -1.9776287 -1.9776287 -1.9771269 -1.9771269 -1.9766083 -1.9766083 -1.9745851 -1.9745851 -1.9731474 -1.9731474 -0.3640304 -0.3640304 -0.1247783 -0.1247783 0.1915584 0.1915584 0.3602426 0.3602426 0.4477262 0.4477262 0.5253268 0.5253268 0.5461951 0.5461951 0.5948971 0.5948971 0.6140275 0.6140275 0.8010420 0.8010420 0.8402686 0.8402686 0.8677685 0.8677685 1.0787321 1.0787321 1.2998746 1.2998746 1.3369835 1.3369835 1.4873974 1.4873974 1.5343853 1.5343853 1.5820385 1.5820385 1.6081505 1.6081505 1.7629431 1.7629431 1.8363639 1.8363639 1.8823931 1.8823931 1.9097015 1.9097015 1.9968210 1.9968210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05121 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252488 -5.7252488 -3.2447597 -3.2447597 -3.2397027 -3.2397027 -3.2142207 -3.2142207 -1.9874794 -1.9874794 -1.9837510 -1.9837510 -1.9833359 -1.9833359 -1.9814528 -1.9814528 -1.9778886 -1.9778886 -1.9776279 -1.9776279 -1.9771272 -1.9771272 -1.9766087 -1.9766087 -1.9745853 -1.9745853 -1.9731475 -1.9731475 -0.3640981 -0.3640981 -0.1248310 -0.1248310 0.1914940 0.1914940 0.3601874 0.3601874 0.4477343 0.4477343 0.5253362 0.5253362 0.5462124 0.5462124 0.5950335 0.5950335 0.6139560 0.6139560 0.8011047 0.8011047 0.8402940 0.8402940 0.8680999 0.8680999 1.0793100 1.0793100 1.2998198 1.2998198 1.3363433 1.3363433 1.4874074 1.4874074 1.5345153 1.5345153 1.5825775 1.5825775 1.6079230 1.6079230 1.7629946 1.7629946 1.8360841 1.8360841 1.8824304 1.8824304 1.9100131 1.9100131 1.9967845 1.9967845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05066 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252490 -5.7252490 -3.2447574 -3.2447574 -3.2397029 -3.2397029 -3.2142209 -3.2142209 -1.9874809 -1.9874809 -1.9837503 -1.9837503 -1.9833380 -1.9833380 -1.9814522 -1.9814522 -1.9778880 -1.9778880 -1.9776271 -1.9776271 -1.9771274 -1.9771274 -1.9766092 -1.9766092 -1.9745854 -1.9745854 -1.9731476 -1.9731476 -0.3641651 -0.3641651 -0.1248832 -0.1248832 0.1914303 0.1914303 0.3601328 0.3601328 0.4477424 0.4477424 0.5253454 0.5253454 0.5462295 0.5462295 0.5951696 0.5951696 0.6138843 0.6138843 0.8011657 0.8011657 0.8403175 0.8403175 0.8684324 0.8684324 1.0798837 1.0798837 1.2997630 1.2997630 1.3357101 1.3357101 1.4874147 1.4874147 1.5346324 1.5346324 1.5831268 1.5831268 1.6077030 1.6077030 1.7630305 1.7630305 1.8358138 1.8358138 1.8824682 1.8824682 1.9103197 1.9103197 1.9967557 1.9967557 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05011 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252492 -5.7252492 -3.2447555 -3.2447555 -3.2397035 -3.2397035 -3.2142211 -3.2142211 -1.9875019 -1.9875019 -1.9837528 -1.9837528 -1.9833487 -1.9833487 -1.9814787 -1.9814787 -1.9778888 -1.9778888 -1.9776333 -1.9776333 -1.9771324 -1.9771324 -1.9766164 -1.9766164 -1.9745862 -1.9745862 -1.9731480 -1.9731480 -0.3642314 -0.3642314 -0.1249348 -0.1249348 0.1913672 0.1913672 0.3600781 0.3600781 0.4477498 0.4477498 0.5253518 0.5253518 0.5462398 0.5462398 0.5953036 0.5953036 0.6138113 0.6138113 0.8012231 0.8012231 0.8403389 0.8403389 0.8687659 0.8687659 1.0804513 1.0804513 1.2997033 1.2997033 1.3350837 1.3350837 1.4874186 1.4874186 1.5347348 1.5347348 1.5836861 1.5836861 1.6074888 1.6074888 1.7630474 1.7630474 1.8355493 1.8355493 1.8825062 1.8825062 1.9106165 1.9106165 1.9967266 1.9967266 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04956 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252494 -5.7252494 -3.2447532 -3.2447532 -3.2397037 -3.2397037 -3.2142213 -3.2142213 -1.9875034 -1.9875034 -1.9837521 -1.9837521 -1.9833507 -1.9833507 -1.9814782 -1.9814782 -1.9778883 -1.9778883 -1.9776326 -1.9776326 -1.9771327 -1.9771327 -1.9766169 -1.9766169 -1.9745863 -1.9745863 -1.9731480 -1.9731480 -0.3642970 -0.3642970 -0.1249858 -0.1249858 0.1913048 0.1913048 0.3600246 0.3600246 0.4477577 0.4477577 0.5253606 0.5253606 0.5462565 0.5462565 0.5954387 0.5954387 0.6137390 0.6137390 0.8012807 0.8012807 0.8403586 0.8403586 0.8691001 0.8691001 1.0810161 1.0810161 1.2996425 1.2996425 1.3344649 1.3344649 1.4874208 1.4874208 1.5348265 1.5348265 1.5842553 1.5842553 1.6072838 1.6072838 1.7630511 1.7630511 1.8352998 1.8352998 1.8825449 1.8825449 1.9109122 1.9109122 1.9967131 1.9967131 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.04901 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252495 -5.7252495 -3.2447510 -3.2447510 -3.2397039 -3.2397039 -3.2142215 -3.2142215 -1.9875049 -1.9875049 -1.9837515 -1.9837515 -1.9833527 -1.9833527 -1.9814777 -1.9814777 -1.9778878 -1.9778878 -1.9776319 -1.9776319 -1.9771329 -1.9771329 -1.9766174 -1.9766174 -1.9745864 -1.9745864 -1.9731481 -1.9731481 -0.3643618 -0.3643618 -0.1250362 -0.1250362 0.1912431 0.1912431 0.3599717 0.3599717 0.4477655 0.4477655 0.5253692 0.5253692 0.5462729 0.5462729 0.5955735 0.5955735 0.6136664 0.6136664 0.8013367 0.8013367 0.8403766 0.8403766 0.8694350 0.8694350 1.0815766 1.0815766 1.2995797 1.2995797 1.3338534 1.3338534 1.4874206 1.4874206 1.5349058 1.5349058 1.5848340 1.5848340 1.6070863 1.6070863 1.7630384 1.7630384 1.8350616 1.8350616 1.8825838 1.8825838 1.9112020 1.9112020 1.9967074 1.9967074 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.04846 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252497 -5.7252497 -3.2447488 -3.2447488 -3.2397042 -3.2397042 -3.2142217 -3.2142217 -1.9875064 -1.9875064 -1.9837509 -1.9837509 -1.9833547 -1.9833547 -1.9814772 -1.9814772 -1.9778873 -1.9778873 -1.9776311 -1.9776311 -1.9771331 -1.9771331 -1.9766178 -1.9766178 -1.9745865 -1.9745865 -1.9731482 -1.9731482 -0.3644259 -0.3644259 -0.1250862 -0.1250862 0.1911821 0.1911821 0.3599194 0.3599194 0.4477733 0.4477733 0.5253775 0.5253775 0.5462892 0.5462892 0.5957078 0.5957078 0.6135936 0.6135936 0.8013912 0.8013912 0.8403930 0.8403930 0.8697704 0.8697704 1.0821325 1.0821325 1.2995147 1.2995147 1.3332493 1.3332493 1.4874182 1.4874182 1.5349730 1.5349730 1.5854217 1.5854217 1.6068962 1.6068962 1.7630091 1.7630091 1.8348351 1.8348351 1.8826228 1.8826228 1.9114858 1.9114858 1.9967095 1.9967095 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04791 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252499 -5.7252499 -3.2447466 -3.2447466 -3.2397044 -3.2397044 -3.2142219 -3.2142219 -1.9875079 -1.9875079 -1.9837503 -1.9837503 -1.9833566 -1.9833566 -1.9814768 -1.9814768 -1.9778868 -1.9778868 -1.9776304 -1.9776304 -1.9771334 -1.9771334 -1.9766183 -1.9766183 -1.9745866 -1.9745866 -1.9731483 -1.9731483 -0.3644893 -0.3644893 -0.1251355 -0.1251355 0.1911218 0.1911218 0.3598676 0.3598676 0.4477809 0.4477809 0.5253856 0.5253856 0.5463053 0.5463053 0.5958416 0.5958416 0.6135204 0.6135204 0.8014441 0.8014441 0.8404077 0.8404077 0.8701060 0.8701060 1.0826839 1.0826839 1.2994476 1.2994476 1.3326528 1.3326528 1.4874135 1.4874135 1.5350284 1.5350284 1.5860183 1.5860183 1.6067135 1.6067135 1.7629629 1.7629629 1.8346208 1.8346208 1.8826618 1.8826618 1.9117632 1.9117632 1.9967196 1.9967196 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 76 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= 0.00000 0.50000 0.04736 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252500 -5.7252500 -3.2447444 -3.2447444 -3.2397047 -3.2397047 -3.2142221 -3.2142221 -1.9875093 -1.9875093 -1.9837496 -1.9837496 -1.9833586 -1.9833586 -1.9814763 -1.9814763 -1.9778863 -1.9778863 -1.9776297 -1.9776297 -1.9771336 -1.9771336 -1.9766187 -1.9766187 -1.9745868 -1.9745868 -1.9731484 -1.9731484 -0.3645520 -0.3645520 -0.1251843 -0.1251843 0.1910622 0.1910622 0.3598165 0.3598165 0.4477885 0.4477885 0.5253936 0.5253936 0.5463212 0.5463212 0.5959751 0.5959751 0.6134470 0.6134470 0.8014955 0.8014955 0.8404209 0.8404209 0.8704418 0.8704418 1.0832308 1.0832308 1.2993782 1.2993782 1.3320639 1.3320639 1.4874068 1.4874068 1.5350722 1.5350722 1.5866232 1.5866232 1.6065382 1.6065382 1.7628996 1.7628996 1.8344192 1.8344192 1.8827007 1.8827007 1.9120340 1.9120340 1.9967376 1.9967376 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04681 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252502 -5.7252502 -3.2447423 -3.2447423 -3.2397049 -3.2397049 -3.2142223 -3.2142223 -1.9875108 -1.9875108 -1.9837490 -1.9837490 -1.9833605 -1.9833605 -1.9814758 -1.9814758 -1.9778858 -1.9778858 -1.9776290 -1.9776290 -1.9771338 -1.9771338 -1.9766192 -1.9766192 -1.9745869 -1.9745869 -1.9731485 -1.9731485 -0.3646140 -0.3646140 -0.1252325 -0.1252325 0.1910032 0.1910032 0.3597658 0.3597658 0.4477959 0.4477959 0.5254014 0.5254014 0.5463368 0.5463368 0.5961081 0.5961081 0.6133733 0.6133733 0.8015455 0.8015455 0.8404327 0.8404327 0.8707775 0.8707775 1.0837730 1.0837730 1.2993067 1.2993067 1.3314828 1.3314828 1.4873981 1.4873981 1.5351048 1.5351048 1.5872360 1.5872360 1.6063704 1.6063704 1.7628192 1.7628192 1.8342307 1.8342307 1.8827393 1.8827393 1.9122979 1.9122979 1.9967637 1.9967637 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04626 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252504 -5.7252504 -3.2447402 -3.2447402 -3.2397051 -3.2397051 -3.2142225 -3.2142225 -1.9875122 -1.9875122 -1.9837484 -1.9837484 -1.9833623 -1.9833623 -1.9814754 -1.9814754 -1.9778853 -1.9778853 -1.9776283 -1.9776283 -1.9771341 -1.9771341 -1.9766196 -1.9766196 -1.9745870 -1.9745870 -1.9731485 -1.9731485 -0.3646752 -0.3646752 -0.1252802 -0.1252802 0.1909449 0.1909449 0.3597158 0.3597158 0.4478033 0.4478033 0.5254089 0.5254089 0.5463523 0.5463523 0.5962406 0.5962406 0.6132993 0.6132993 0.8015940 0.8015940 0.8404431 0.8404431 0.8711131 0.8711131 1.0843106 1.0843106 1.2992328 1.2992328 1.3309095 1.3309095 1.4873875 1.4873875 1.5351265 1.5351265 1.5878561 1.5878561 1.6062102 1.6062102 1.7627214 1.7627214 1.8340555 1.8340555 1.8827777 1.8827777 1.9125548 1.9125548 1.9967979 1.9967979 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.04570 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252505 -5.7252505 -3.2447381 -3.2447381 -3.2397054 -3.2397054 -3.2142227 -3.2142227 -1.9875136 -1.9875136 -1.9837478 -1.9837478 -1.9833642 -1.9833642 -1.9814749 -1.9814749 -1.9778848 -1.9778848 -1.9776276 -1.9776276 -1.9771343 -1.9771343 -1.9766200 -1.9766200 -1.9745871 -1.9745871 -1.9731486 -1.9731486 -0.3647357 -0.3647357 -0.1253273 -0.1253273 0.1908873 0.1908873 0.3596663 0.3596663 0.4478106 0.4478106 0.5254163 0.5254163 0.5463676 0.5463676 0.5963728 0.5963728 0.6132250 0.6132250 0.8016412 0.8016412 0.8404522 0.8404522 0.8714483 0.8714483 1.0848434 1.0848434 1.2991566 1.2991566 1.3303441 1.3303441 1.4873751 1.4873751 1.5351376 1.5351376 1.5884832 1.5884832 1.6060575 1.6060575 1.7626063 1.7626063 1.8338941 1.8338941 1.8828156 1.8828156 1.9128045 1.9128045 1.9968402 1.9968402 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04515 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252507 -5.7252507 -3.2447360 -3.2447360 -3.2397056 -3.2397056 -3.2142228 -3.2142228 -1.9875150 -1.9875150 -1.9837473 -1.9837473 -1.9833660 -1.9833660 -1.9814744 -1.9814744 -1.9778843 -1.9778843 -1.9776269 -1.9776269 -1.9771345 -1.9771345 -1.9766205 -1.9766205 -1.9745872 -1.9745872 -1.9731487 -1.9731487 -0.3647955 -0.3647955 -0.1253739 -0.1253739 0.1908304 0.1908304 0.3596175 0.3596175 0.4478178 0.4478178 0.5254235 0.5254235 0.5463826 0.5463826 0.5965045 0.5965045 0.6131504 0.6131504 0.8016871 0.8016871 0.8404600 0.8404600 0.8717831 0.8717831 1.0853715 1.0853715 1.2990781 1.2990781 1.3297868 1.3297868 1.4873610 1.4873610 1.5351385 1.5351385 1.5891166 1.5891166 1.6059126 1.6059126 1.7624738 1.7624738 1.8337467 1.8337467 1.8828531 1.8828531 1.9130468 1.9130468 1.9968906 1.9968906 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) : 0.1 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 15 676 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04460 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252509 -5.7252509 -3.2447340 -3.2447340 -3.2397058 -3.2397058 -3.2142230 -3.2142230 -1.9875164 -1.9875164 -1.9837467 -1.9837467 -1.9833679 -1.9833679 -1.9814740 -1.9814740 -1.9778839 -1.9778839 -1.9776262 -1.9776262 -1.9771347 -1.9771347 -1.9766209 -1.9766209 -1.9745873 -1.9745873 -1.9731488 -1.9731488 -0.3648545 -0.3648545 -0.1254199 -0.1254199 0.1907742 0.1907742 0.3595692 0.3595692 0.4478249 0.4478249 0.5254306 0.5254306 0.5463975 0.5463975 0.5966358 0.5966358 0.6130756 0.6130756 0.8017317 0.8017317 0.8404666 0.8404666 0.8721172 0.8721172 1.0858948 1.0858948 1.2989971 1.2989971 1.3292377 1.3292377 1.4873452 1.4873452 1.5351295 1.5351295 1.5897556 1.5897556 1.6057756 1.6057756 1.7623238 1.7623238 1.8336134 1.8336134 1.8828899 1.8828899 1.9132815 1.9132815 1.9969492 1.9969492 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04405 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252510 -5.7252510 -3.2447319 -3.2447319 -3.2397060 -3.2397060 -3.2142232 -3.2142232 -1.9875177 -1.9875177 -1.9837461 -1.9837461 -1.9833697 -1.9833697 -1.9814736 -1.9814736 -1.9778834 -1.9778834 -1.9776256 -1.9776256 -1.9771349 -1.9771349 -1.9766213 -1.9766213 -1.9745874 -1.9745874 -1.9731488 -1.9731488 -0.3649129 -0.3649129 -0.1254653 -0.1254653 0.1907186 0.1907186 0.3595214 0.3595214 0.4478319 0.4478319 0.5254374 0.5254374 0.5464122 0.5464122 0.5967666 0.5967666 0.6130005 0.6130005 0.8017750 0.8017750 0.8404722 0.8404722 0.8724505 0.8724505 1.0864133 1.0864133 1.2989137 1.2989137 1.3286968 1.3286968 1.4873279 1.4873279 1.5351110 1.5351110 1.5903995 1.5903995 1.6056467 1.6056467 1.7621564 1.7621564 1.8334946 1.8334946 1.8829261 1.8829261 1.9135085 1.9135085 1.9970160 1.9970160 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 76 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)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04350 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252512 -5.7252512 -3.2447312 -3.2447312 -3.2397063 -3.2397063 -3.2142234 -3.2142234 -1.9875560 -1.9875560 -1.9837457 -1.9837457 -1.9833964 -1.9833964 -1.9814800 -1.9814800 -1.9778911 -1.9778911 -1.9776326 -1.9776326 -1.9771364 -1.9771364 -1.9766321 -1.9766321 -1.9745886 -1.9745886 -1.9731490 -1.9731490 -0.3649705 -0.3649705 -0.1255102 -0.1255102 0.1906637 0.1906637 0.3594728 0.3594728 0.4478382 0.4478382 0.5254378 0.5254378 0.5464250 0.5464250 0.5968958 0.5968958 0.6129239 0.6129239 0.8018157 0.8018157 0.8404760 0.8404760 0.8727773 0.8727773 1.0869262 1.0869262 1.2988263 1.2988263 1.3281584 1.3281584 1.4873090 1.4873090 1.5350829 1.5350829 1.5910473 1.5910473 1.6055247 1.6055247 1.7619695 1.7619695 1.8333884 1.8333884 1.8829612 1.8829612 1.9137216 1.9137216 1.9970891 1.9970891 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 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= 0.00000 0.50000 0.04295 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252514 -5.7252514 -3.2447292 -3.2447292 -3.2397065 -3.2397065 -3.2142236 -3.2142236 -1.9875574 -1.9875574 -1.9837452 -1.9837452 -1.9833982 -1.9833982 -1.9814796 -1.9814796 -1.9778907 -1.9778907 -1.9776320 -1.9776320 -1.9771366 -1.9771366 -1.9766325 -1.9766325 -1.9745887 -1.9745887 -1.9731491 -1.9731491 -0.3650274 -0.3650274 -0.1255545 -0.1255545 0.1906095 0.1906095 0.3594262 0.3594262 0.4478450 0.4478450 0.5254443 0.5254443 0.5464393 0.5464393 0.5970258 0.5970258 0.6128482 0.6128482 0.8018565 0.8018565 0.8404794 0.8404794 0.8731086 0.8731086 1.0874348 1.0874348 1.2987378 1.2987378 1.3276344 1.3276344 1.4872888 1.4872888 1.5350466 1.5350466 1.5916987 1.5916987 1.6054132 1.6054132 1.7617674 1.7617674 1.8332987 1.8332987 1.8829958 1.8829958 1.9139328 1.9139328 1.9971721 1.9971721 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 76 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= 0.00000 0.50000 0.04240 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252515 -5.7252515 -3.2447273 -3.2447273 -3.2397068 -3.2397068 -3.2142238 -3.2142238 -1.9875588 -1.9875588 -1.9837446 -1.9837446 -1.9834000 -1.9834000 -1.9814792 -1.9814792 -1.9778902 -1.9778902 -1.9776314 -1.9776314 -1.9771368 -1.9771368 -1.9766329 -1.9766329 -1.9745888 -1.9745888 -1.9731492 -1.9731492 -0.3650835 -0.3650835 -0.1255983 -0.1255983 0.1905560 0.1905560 0.3593802 0.3593802 0.4478518 0.4478518 0.5254506 0.5254506 0.5464534 0.5464534 0.5971553 0.5971553 0.6127723 0.6127723 0.8018963 0.8018963 0.8404819 0.8404819 0.8734388 0.8734388 1.0879384 1.0879384 1.2986468 1.2986468 1.3271190 1.3271190 1.4872672 1.4872672 1.5350019 1.5350019 1.5923522 1.5923522 1.6053111 1.6053111 1.7615483 1.7615483 1.8332236 1.8332236 1.8830295 1.8830295 1.9141359 1.9141359 1.9972633 1.9972633 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 76 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)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04185 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252517 -5.7252517 -3.2447253 -3.2447253 -3.2397070 -3.2397070 -3.2142239 -3.2142239 -1.9875601 -1.9875601 -1.9837441 -1.9837441 -1.9834018 -1.9834018 -1.9814788 -1.9814788 -1.9778898 -1.9778898 -1.9776308 -1.9776308 -1.9771370 -1.9771370 -1.9766333 -1.9766333 -1.9745889 -1.9745889 -1.9731493 -1.9731493 -0.3651390 -0.3651390 -0.1256415 -0.1256415 0.1905032 0.1905032 0.3593348 0.3593348 0.4478584 0.4478584 0.5254568 0.5254568 0.5464672 0.5464672 0.5972845 0.5972845 0.6126960 0.6126960 0.8019348 0.8019348 0.8404834 0.8404834 0.8737676 0.8737676 1.0884370 1.0884370 1.2985531 1.2985531 1.3266122 1.3266122 1.4872443 1.4872443 1.5349492 1.5349492 1.5930069 1.5930069 1.6052192 1.6052192 1.7613121 1.7613121 1.8331633 1.8331633 1.8830622 1.8830622 1.9143309 1.9143309 1.9973625 1.9973625 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04130 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252518 -5.7252518 -3.2447232 -3.2447232 -3.2397070 -3.2397070 -3.2142235 -3.2142235 -1.9875568 -1.9875568 -1.9837394 -1.9837394 -1.9833988 -1.9833988 -1.9814753 -1.9814753 -1.9778855 -1.9778855 -1.9776108 -1.9776108 -1.9771211 -1.9771211 -1.9766301 -1.9766301 -1.9745759 -1.9745759 -1.9731457 -1.9731457 -0.3651937 -0.3651937 -0.1256841 -0.1256841 0.1904511 0.1904511 0.3592908 0.3592908 0.4478655 0.4478655 0.5254636 0.5254636 0.5464824 0.5464824 0.5974133 0.5974133 0.6126250 0.6126250 0.8019749 0.8019749 0.8404854 0.8404854 0.8740962 0.8740962 1.0889308 1.0889308 1.2984572 1.2984572 1.3261143 1.3261143 1.4872202 1.4872202 1.5348902 1.5348902 1.5936613 1.5936613 1.6051396 1.6051396 1.7610602 1.7610602 1.8331191 1.8331191 1.8830969 1.8830969 1.9145177 1.9145177 1.9974747 1.9974747 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04075 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252519 -5.7252519 -3.2447213 -3.2447213 -3.2397072 -3.2397072 -3.2142237 -3.2142237 -1.9875582 -1.9875582 -1.9837389 -1.9837389 -1.9834005 -1.9834005 -1.9814749 -1.9814749 -1.9778851 -1.9778851 -1.9776102 -1.9776102 -1.9771213 -1.9771213 -1.9766305 -1.9766305 -1.9745761 -1.9745761 -1.9731457 -1.9731457 -0.3652477 -0.3652477 -0.1257262 -0.1257262 0.1903997 0.1903997 0.3592465 0.3592465 0.4478720 0.4478720 0.5254694 0.5254694 0.5464959 0.5464959 0.5975416 0.5975416 0.6125482 0.6125482 0.8020113 0.8020113 0.8404852 0.8404852 0.8744221 0.8744221 1.0894192 1.0894192 1.2983583 1.2983583 1.3256250 1.3256250 1.4871949 1.4871949 1.5348227 1.5348227 1.5943136 1.5943136 1.6050709 1.6050709 1.7607908 1.7607908 1.8330880 1.8330880 1.8831274 1.8831274 1.9146962 1.9146962 1.9975899 1.9975899 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04020 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252521 -5.7252521 -3.2447195 -3.2447195 -3.2397074 -3.2397074 -3.2142238 -3.2142238 -1.9875595 -1.9875595 -1.9837384 -1.9837384 -1.9834022 -1.9834022 -1.9814745 -1.9814745 -1.9778846 -1.9778846 -1.9776095 -1.9776095 -1.9771216 -1.9771216 -1.9766309 -1.9766309 -1.9745762 -1.9745762 -1.9731458 -1.9731458 -0.3653009 -0.3653009 -0.1257677 -0.1257677 0.1903489 0.1903489 0.3592028 0.3592028 0.4478784 0.4478784 0.5254752 0.5254752 0.5465092 0.5465092 0.5976694 0.5976694 0.6124711 0.6124711 0.8020466 0.8020466 0.8404844 0.8404844 0.8747462 0.8747462 1.0899024 1.0899024 1.2982567 1.2982567 1.3251446 1.3251446 1.4871685 1.4871685 1.5347483 1.5347483 1.5949619 1.5949619 1.6050158 1.6050158 1.7605050 1.7605050 1.8330713 1.8330713 1.8831568 1.8831568 1.9148664 1.9148664 1.9977129 1.9977129 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.03965 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252522 -5.7252522 -3.2447177 -3.2447177 -3.2397076 -3.2397076 -3.2142240 -3.2142240 -1.9875608 -1.9875608 -1.9837378 -1.9837378 -1.9834039 -1.9834039 -1.9814742 -1.9814742 -1.9778842 -1.9778842 -1.9776089 -1.9776089 -1.9771218 -1.9771218 -1.9766313 -1.9766313 -1.9745763 -1.9745763 -1.9731459 -1.9731459 -0.3653535 -0.3653535 -0.1258086 -0.1258086 0.1902988 0.1902988 0.3591597 0.3591597 0.4478847 0.4478847 0.5254807 0.5254807 0.5465223 0.5465223 0.5977969 0.5977969 0.6123937 0.6123937 0.8020809 0.8020809 0.8404828 0.8404828 0.8750686 0.8750686 1.0903804 1.0903804 1.2981524 1.2981524 1.3246732 1.3246732 1.4871411 1.4871411 1.5346675 1.5346675 1.5956038 1.5956038 1.6049764 1.6049764 1.7602032 1.7602032 1.8330690 1.8330690 1.8831849 1.8831849 1.9150282 1.9150282 1.9978437 1.9978437 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03910 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252524 -5.7252524 -3.2447159 -3.2447159 -3.2397078 -3.2397078 -3.2142242 -3.2142242 -1.9875621 -1.9875621 -1.9837373 -1.9837373 -1.9834056 -1.9834056 -1.9814738 -1.9814738 -1.9778838 -1.9778838 -1.9776083 -1.9776083 -1.9771221 -1.9771221 -1.9766316 -1.9766316 -1.9745764 -1.9745764 -1.9731460 -1.9731460 -0.3654053 -0.3654053 -0.1258490 -0.1258490 0.1902494 0.1902494 0.3591172 0.3591172 0.4478909 0.4478909 0.5254862 0.5254862 0.5465352 0.5465352 0.5979239 0.5979239 0.6123160 0.6123160 0.8021143 0.8021143 0.8404805 0.8404805 0.8753891 0.8753891 1.0908532 1.0908532 1.2980454 1.2980454 1.3242108 1.3242108 1.4871128 1.4871128 1.5345805 1.5345805 1.5962364 1.5962364 1.6049550 1.6049550 1.7598858 1.7598858 1.8330808 1.8330808 1.8832118 1.8832118 1.9151817 1.9151817 1.9979822 1.9979822 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 76 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)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03855 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252525 -5.7252525 -3.2447141 -3.2447141 -3.2397080 -3.2397080 -3.2142243 -3.2142243 -1.9875634 -1.9875634 -1.9837368 -1.9837368 -1.9834072 -1.9834072 -1.9814734 -1.9814734 -1.9778834 -1.9778834 -1.9776077 -1.9776077 -1.9771223 -1.9771223 -1.9766320 -1.9766320 -1.9745765 -1.9745765 -1.9731460 -1.9731460 -0.3654564 -0.3654564 -0.1258889 -0.1258889 0.1902007 0.1902007 0.3590753 0.3590753 0.4478970 0.4478970 0.5254915 0.5254915 0.5465479 0.5465479 0.5980505 0.5980505 0.6122381 0.6122381 0.8021466 0.8021466 0.8404776 0.8404776 0.8757075 0.8757075 1.0913206 1.0913206 1.2979357 1.2979357 1.3237575 1.3237575 1.4870835 1.4870835 1.5344878 1.5344878 1.5968558 1.5968558 1.6049550 1.6049550 1.7595531 1.7595531 1.8331066 1.8331066 1.8832374 1.8832374 1.9153269 1.9153269 1.9981284 1.9981284 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03800 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252526 -5.7252526 -3.2447123 -3.2447123 -3.2397082 -3.2397082 -3.2142245 -3.2142245 -1.9875646 -1.9875646 -1.9837363 -1.9837363 -1.9834088 -1.9834088 -1.9814730 -1.9814730 -1.9778831 -1.9778831 -1.9776071 -1.9776071 -1.9771226 -1.9771226 -1.9766324 -1.9766324 -1.9745767 -1.9745767 -1.9731461 -1.9731461 -0.3655068 -0.3655068 -0.1259281 -0.1259281 0.1901527 0.1901527 0.3590339 0.3590339 0.4479031 0.4479031 0.5254966 0.5254966 0.5465604 0.5465604 0.5981767 0.5981767 0.6121598 0.6121598 0.8021781 0.8021781 0.8404741 0.8404741 0.8760237 0.8760237 1.0917827 1.0917827 1.2978233 1.2978233 1.3233134 1.3233134 1.4870533 1.4870533 1.5343896 1.5343896 1.5974576 1.5974576 1.6049805 1.6049805 1.7592054 1.7592054 1.8331461 1.8331461 1.8832615 1.8832615 1.9154637 1.9154637 1.9982819 1.9982819 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) : 0.1 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 15 676 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.03744 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252528 -5.7252528 -3.2447106 -3.2447106 -3.2397084 -3.2397084 -3.2142246 -3.2142246 -1.9875659 -1.9875659 -1.9837358 -1.9837358 -1.9834104 -1.9834104 -1.9814727 -1.9814727 -1.9778827 -1.9778827 -1.9776065 -1.9776065 -1.9771228 -1.9771228 -1.9766328 -1.9766328 -1.9745768 -1.9745768 -1.9731462 -1.9731462 -0.3655565 -0.3655565 -0.1259669 -0.1259669 0.1901054 0.1901054 0.3589931 0.3589931 0.4479090 0.4479090 0.5255016 0.5255016 0.5465727 0.5465727 0.5983025 0.5983025 0.6120813 0.6120813 0.8022086 0.8022086 0.8404700 0.8404700 0.8763377 0.8763377 1.0922394 1.0922394 1.2977082 1.2977082 1.3228785 1.3228785 1.4870223 1.4870223 1.5342864 1.5342864 1.5980361 1.5980361 1.6050365 1.6050365 1.7588432 1.7588432 1.8331990 1.8331990 1.8832843 1.8832843 1.9155923 1.9155923 1.9984429 1.9984429 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03689 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252529 -5.7252529 -3.2447089 -3.2447089 -3.2397086 -3.2397086 -3.2142248 -3.2142248 -1.9875671 -1.9875671 -1.9837353 -1.9837353 -1.9834120 -1.9834120 -1.9814723 -1.9814723 -1.9778823 -1.9778823 -1.9776059 -1.9776059 -1.9771230 -1.9771230 -1.9766331 -1.9766331 -1.9745769 -1.9745769 -1.9731463 -1.9731463 -0.3656054 -0.3656054 -0.1260050 -0.1260050 0.1900588 0.1900588 0.3589530 0.3589530 0.4479148 0.4479148 0.5255065 0.5255065 0.5465849 0.5465849 0.5984278 0.5984278 0.6120025 0.6120025 0.8022382 0.8022382 0.8404654 0.8404654 0.8766494 0.8766494 1.0926906 1.0926906 1.2975904 1.2975904 1.3224528 1.3224528 1.4869906 1.4869906 1.5341785 1.5341785 1.5985846 1.5985846 1.6051293 1.6051293 1.7584669 1.7584669 1.8332650 1.8332650 1.8833055 1.8833055 1.9157126 1.9157126 1.9986110 1.9986110 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.03634 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252530 -5.7252530 -3.2447072 -3.2447072 -3.2397088 -3.2397088 -3.2142249 -3.2142249 -1.9875683 -1.9875683 -1.9837348 -1.9837348 -1.9834136 -1.9834136 -1.9814720 -1.9814720 -1.9778819 -1.9778819 -1.9776054 -1.9776054 -1.9771233 -1.9771233 -1.9766335 -1.9766335 -1.9745770 -1.9745770 -1.9731463 -1.9731463 -0.3656536 -0.3656536 -0.1260426 -0.1260426 0.1900128 0.1900128 0.3589134 0.3589134 0.4479206 0.4479206 0.5255113 0.5255113 0.5465968 0.5465968 0.5985527 0.5985527 0.6119234 0.6119234 0.8022670 0.8022670 0.8404603 0.8404603 0.8769586 0.8769586 1.0931364 1.0931364 1.2974699 1.2974699 1.3220364 1.3220364 1.4869582 1.4869582 1.5340662 1.5340662 1.5990957 1.5990957 1.6052659 1.6052659 1.7580770 1.7580770 1.8333439 1.8333439 1.8833253 1.8833253 1.9158247 1.9158247 1.9987863 1.9987863 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) : 0.1 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 15 676 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03579 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252532 -5.7252532 -3.2447056 -3.2447056 -3.2397090 -3.2397090 -3.2142251 -3.2142251 -1.9875695 -1.9875695 -1.9837343 -1.9837343 -1.9834151 -1.9834151 -1.9814716 -1.9814716 -1.9778815 -1.9778815 -1.9776048 -1.9776048 -1.9771235 -1.9771235 -1.9766338 -1.9766338 -1.9745771 -1.9745771 -1.9731464 -1.9731464 -0.3657011 -0.3657011 -0.1260796 -0.1260796 0.1899675 0.1899675 0.3588744 0.3588744 0.4479263 0.4479263 0.5255159 0.5255159 0.5466086 0.5466086 0.5986773 0.5986773 0.6118440 0.6118440 0.8022949 0.8022949 0.8404548 0.8404548 0.8772652 0.8772652 1.0935766 1.0935766 1.2973468 1.2973468 1.3216294 1.3216294 1.4869251 1.4869251 1.5339498 1.5339498 1.5995615 1.5995615 1.6054536 1.6054536 1.7576738 1.7576738 1.8334353 1.8334353 1.8833435 1.8833435 1.9159287 1.9159287 1.9989684 1.9989684 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 76 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)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03524 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252533 -5.7252533 -3.2447040 -3.2447040 -3.2397091 -3.2397091 -3.2142252 -3.2142252 -1.9875706 -1.9875706 -1.9837339 -1.9837339 -1.9834166 -1.9834166 -1.9814713 -1.9814713 -1.9778812 -1.9778812 -1.9776043 -1.9776043 -1.9771237 -1.9771237 -1.9766342 -1.9766342 -1.9745772 -1.9745772 -1.9731465 -1.9731465 -0.3657479 -0.3657479 -0.1261161 -0.1261161 0.1899230 0.1899230 0.3588359 0.3588359 0.4479319 0.4479319 0.5255205 0.5255205 0.5466201 0.5466201 0.5988013 0.5988013 0.6117643 0.6117643 0.8023220 0.8023220 0.8404488 0.8404488 0.8775692 0.8775692 1.0940113 1.0940113 1.2972210 1.2972210 1.3212317 1.3212317 1.4868913 1.4868913 1.5338298 1.5338298 1.5999749 1.5999749 1.6056992 1.6056992 1.7572580 1.7572580 1.8335388 1.8335388 1.8833601 1.8833601 1.9160246 1.9160246 1.9991572 1.9991572 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03469 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252534 -5.7252534 -3.2447024 -3.2447024 -3.2397093 -3.2397093 -3.2142254 -3.2142254 -1.9875718 -1.9875718 -1.9837334 -1.9837334 -1.9834181 -1.9834181 -1.9814709 -1.9814709 -1.9778808 -1.9778808 -1.9776037 -1.9776037 -1.9771239 -1.9771239 -1.9766345 -1.9766345 -1.9745773 -1.9745773 -1.9731465 -1.9731465 -0.3657939 -0.3657939 -0.1261520 -0.1261520 0.1898791 0.1898791 0.3587981 0.3587981 0.4479374 0.4479374 0.5255249 0.5255249 0.5466315 0.5466315 0.5989250 0.5989250 0.6116844 0.6116844 0.8023483 0.8023483 0.8404425 0.8404425 0.8778703 0.8778703 1.0944403 1.0944403 1.2970927 1.2970927 1.3208434 1.3208434 1.4868571 1.4868571 1.5337063 1.5337063 1.6003312 1.6003312 1.6060068 1.6060068 1.7568300 1.7568300 1.8336541 1.8336541 1.8833751 1.8833751 1.9161126 1.9161126 1.9993526 1.9993526 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.00000 0.50000 0.03414 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252535 -5.7252535 -3.2447008 -3.2447008 -3.2397095 -3.2397095 -3.2142255 -3.2142255 -1.9875729 -1.9875729 -1.9837329 -1.9837329 -1.9834196 -1.9834196 -1.9814706 -1.9814706 -1.9778805 -1.9778805 -1.9776032 -1.9776032 -1.9771242 -1.9771242 -1.9766349 -1.9766349 -1.9745774 -1.9745774 -1.9731466 -1.9731466 -0.3658392 -0.3658392 -0.1261873 -0.1261873 0.1898359 0.1898359 0.3587608 0.3587608 0.4479428 0.4479428 0.5255291 0.5255291 0.5466427 0.5466427 0.5990483 0.5990483 0.6116042 0.6116042 0.8023738 0.8023738 0.8404358 0.8404358 0.8781687 0.8781687 1.0948636 1.0948636 1.2969618 1.2969618 1.3204644 1.3204644 1.4868223 1.4868223 1.5335796 1.5335796 1.6006290 1.6006290 1.6063774 1.6063774 1.7563903 1.7563903 1.8337808 1.8337808 1.8833885 1.8833885 1.9161929 1.9161929 1.9995543 1.9995543 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 76 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03359 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252537 -5.7252537 -3.2446992 -3.2446992 -3.2397097 -3.2397097 -3.2142257 -3.2142257 -1.9875740 -1.9875740 -1.9837325 -1.9837325 -1.9834210 -1.9834210 -1.9814703 -1.9814703 -1.9778801 -1.9778801 -1.9776026 -1.9776026 -1.9771244 -1.9771244 -1.9766352 -1.9766352 -1.9745775 -1.9745775 -1.9731467 -1.9731467 -0.3658838 -0.3658838 -0.1262221 -0.1262221 0.1897933 0.1897933 0.3587242 0.3587242 0.4479481 0.4479481 0.5255333 0.5255333 0.5466537 0.5466537 0.5991711 0.5991711 0.6115236 0.6115236 0.8023985 0.8023985 0.8404287 0.8404287 0.8784640 0.8784640 1.0952813 1.0952813 1.2968285 1.2968285 1.3200948 1.3200948 1.4867870 1.4867870 1.5334502 1.5334502 1.6008708 1.6008708 1.6068081 1.6068081 1.7559395 1.7559395 1.8339184 1.8339184 1.8834002 1.8834002 1.9162654 1.9162654 1.9997622 1.9997622 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03304 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252538 -5.7252538 -3.2446977 -3.2446977 -3.2397098 -3.2397098 -3.2142258 -3.2142258 -1.9875751 -1.9875751 -1.9837320 -1.9837320 -1.9834224 -1.9834224 -1.9814700 -1.9814700 -1.9778798 -1.9778798 -1.9776021 -1.9776021 -1.9771246 -1.9771246 -1.9766355 -1.9766355 -1.9745776 -1.9745776 -1.9731467 -1.9731467 -0.3659277 -0.3659277 -0.1262563 -0.1262563 0.1897515 0.1897515 0.3586881 0.3586881 0.4479533 0.4479533 0.5255373 0.5255373 0.5466645 0.5466645 0.5992935 0.5992935 0.6114428 0.6114428 0.8024226 0.8024226 0.8404214 0.8404214 0.8787564 0.8787564 1.0956932 1.0956932 1.2966928 1.2966928 1.3197345 1.3197345 1.4867514 1.4867514 1.5333182 1.5333182 1.6010620 1.6010620 1.6072929 1.6072929 1.7554781 1.7554781 1.8340665 1.8340665 1.8834102 1.8834102 1.9163303 1.9163303 1.9999760 1.9999760 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03249 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252539 -5.7252539 -3.2446962 -3.2446962 -3.2397100 -3.2397100 -3.2142259 -3.2142259 -1.9875762 -1.9875762 -1.9837316 -1.9837316 -1.9834238 -1.9834238 -1.9814696 -1.9814696 -1.9778795 -1.9778795 -1.9776016 -1.9776016 -1.9771248 -1.9771248 -1.9766359 -1.9766359 -1.9745777 -1.9745777 -1.9731468 -1.9731468 -0.3659708 -0.3659708 -0.1262900 -0.1262900 0.1897104 0.1897104 0.3586526 0.3586526 0.4479585 0.4479585 0.5255413 0.5255413 0.5466751 0.5466751 0.5994156 0.5994156 0.6113617 0.6113617 0.8024459 0.8024459 0.8404138 0.8404138 0.8790456 0.8790456 1.0960992 1.0960992 1.2965547 1.2965547 1.3193836 1.3193836 1.4867153 1.4867153 1.5331840 1.5331840 1.6012099 1.6012099 1.6078241 1.6078241 1.7550066 1.7550066 1.8342247 1.8342247 1.8834184 1.8834184 1.9163879 1.9163879 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03194 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252540 -5.7252540 -3.2446947 -3.2446947 -3.2397101 -3.2397101 -3.2142261 -3.2142261 -1.9875773 -1.9875773 -1.9837312 -1.9837312 -1.9834252 -1.9834252 -1.9814693 -1.9814693 -1.9778791 -1.9778791 -1.9776011 -1.9776011 -1.9771250 -1.9771250 -1.9766362 -1.9766362 -1.9745778 -1.9745778 -1.9731469 -1.9731469 -0.3660133 -0.3660133 -0.1263231 -0.1263231 0.1896699 0.1896699 0.3586177 0.3586177 0.4479636 0.4479636 0.5255451 0.5255451 0.5466856 0.5466856 0.5995372 0.5995372 0.6112804 0.6112804 0.8024685 0.8024685 0.8404059 0.8404059 0.8793315 0.8793315 1.0964995 1.0964995 1.2964144 1.2964144 1.3190420 1.3190420 1.4866789 1.4866789 1.5330478 1.5330478 1.6013222 1.6013222 1.6083936 1.6083936 1.7545256 1.7545256 1.8343926 1.8343926 1.8834249 1.8834249 1.9164382 1.9164382 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)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03139 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252541 -5.7252541 -3.2446933 -3.2446933 -3.2397103 -3.2397103 -3.2142262 -3.2142262 -1.9875783 -1.9875783 -1.9837307 -1.9837307 -1.9834265 -1.9834265 -1.9814690 -1.9814690 -1.9778788 -1.9778788 -1.9776006 -1.9776006 -1.9771252 -1.9771252 -1.9766365 -1.9766365 -1.9745779 -1.9745779 -1.9731469 -1.9731469 -0.3660550 -0.3660550 -0.1263556 -0.1263556 0.1896301 0.1896301 0.3585834 0.3585834 0.4479685 0.4479685 0.5255488 0.5255488 0.5466958 0.5466958 0.5996583 0.5996583 0.6111987 0.6111987 0.8024904 0.8024904 0.8403978 0.8403978 0.8796142 0.8796142 1.0968938 1.0968938 1.2962719 1.2962719 1.3187096 1.3187096 1.4866422 1.4866422 1.5329099 1.5329099 1.6014058 1.6014058 1.6089941 1.6089941 1.7540357 1.7540357 1.8345697 1.8345697 1.8834297 1.8834297 1.9164813 1.9164813 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)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03084 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252542 -5.7252542 -3.2446918 -3.2446918 -3.2397105 -3.2397105 -3.2142263 -3.2142263 -1.9875793 -1.9875793 -1.9837303 -1.9837303 -1.9834279 -1.9834279 -1.9814687 -1.9814687 -1.9778785 -1.9778785 -1.9776001 -1.9776001 -1.9771254 -1.9771254 -1.9766368 -1.9766368 -1.9745780 -1.9745780 -1.9731470 -1.9731470 -0.3660959 -0.3660959 -0.1263876 -0.1263876 0.1895911 0.1895911 0.3585496 0.3585496 0.4479734 0.4479734 0.5255524 0.5255524 0.5467059 0.5467059 0.5997791 0.5997791 0.6111168 0.6111168 0.8025116 0.8025116 0.8403895 0.8403895 0.8798934 0.8798934 1.0972823 1.0972823 1.2961274 1.2961274 1.3183864 1.3183864 1.4866053 1.4866053 1.5327705 1.5327705 1.6014668 1.6014668 1.6096189 1.6096189 1.7535375 1.7535375 1.8347556 1.8347556 1.8834326 1.8834326 1.9165176 1.9165176 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)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03029 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252543 -5.7252543 -3.2446904 -3.2446904 -3.2397106 -3.2397106 -3.2142265 -3.2142265 -1.9875803 -1.9875803 -1.9837299 -1.9837299 -1.9834292 -1.9834292 -1.9814684 -1.9814684 -1.9778782 -1.9778782 -1.9775996 -1.9775996 -1.9771256 -1.9771256 -1.9766371 -1.9766371 -1.9745781 -1.9745781 -1.9731470 -1.9731470 -0.3661362 -0.3661362 -0.1264190 -0.1264190 0.1895527 0.1895527 0.3585165 0.3585165 0.4479782 0.4479782 0.5255560 0.5255560 0.5467158 0.5467158 0.5998995 0.5998995 0.6110346 0.6110346 0.8025322 0.8025322 0.8403810 0.8403810 0.8801692 0.8801692 1.0976647 1.0976647 1.2959810 1.2959810 1.3180724 1.3180724 1.4865681 1.4865681 1.5326300 1.5326300 1.6015100 1.6015100 1.6102629 1.6102629 1.7530315 1.7530315 1.8349498 1.8349498 1.8834338 1.8834338 1.9165471 1.9165471 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.02974 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252544 -5.7252544 -3.2446891 -3.2446891 -3.2397108 -3.2397108 -3.2142266 -3.2142266 -1.9875813 -1.9875813 -1.9837295 -1.9837295 -1.9834305 -1.9834305 -1.9814681 -1.9814681 -1.9778779 -1.9778779 -1.9775991 -1.9775991 -1.9771257 -1.9771257 -1.9766374 -1.9766374 -1.9745782 -1.9745782 -1.9731471 -1.9731471 -0.3661757 -0.3661757 -0.1264498 -0.1264498 0.1895150 0.1895150 0.3584840 0.3584840 0.4479829 0.4479829 0.5255594 0.5255594 0.5467254 0.5467254 0.6000194 0.6000194 0.6109520 0.6109520 0.8025522 0.8025522 0.8403724 0.8403724 0.8804414 0.8804414 1.0980411 1.0980411 1.2958328 1.2958328 1.3177674 1.3177674 1.4865308 1.4865308 1.5324884 1.5324884 1.6015394 1.6015394 1.6109215 1.6109215 1.7525184 1.7525184 1.8351518 1.8351518 1.8834332 1.8834332 1.9165701 1.9165701 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)) : 0.010 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= 0.00000 0.50000 0.02919 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252546 -5.7252546 -3.2446877 -3.2446877 -3.2397109 -3.2397109 -3.2142267 -3.2142267 -1.9875823 -1.9875823 -1.9837291 -1.9837291 -1.9834317 -1.9834317 -1.9814679 -1.9814679 -1.9778776 -1.9778776 -1.9775987 -1.9775987 -1.9771259 -1.9771259 -1.9766377 -1.9766377 -1.9745783 -1.9745783 -1.9731472 -1.9731472 -0.3662145 -0.3662145 -0.1264801 -0.1264801 0.1894779 0.1894779 0.3584520 0.3584520 0.4479875 0.4479875 0.5255627 0.5255627 0.5467349 0.5467349 0.6001389 0.6001389 0.6108692 0.6108692 0.8025716 0.8025716 0.8403636 0.8403636 0.8807100 0.8807100 1.0984115 1.0984115 1.2956829 1.2956829 1.3174714 1.3174714 1.4864934 1.4864934 1.5323461 1.5323461 1.6015581 1.6015581 1.6115914 1.6115914 1.7519987 1.7519987 1.8353612 1.8353612 1.8834307 1.8834307 1.9165868 1.9165868 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)) : 0.110 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= 0.00000 0.50000 0.02863 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252547 -5.7252547 -3.2446864 -3.2446864 -3.2397111 -3.2397111 -3.2142268 -3.2142268 -1.9875833 -1.9875833 -1.9837287 -1.9837287 -1.9834330 -1.9834330 -1.9814676 -1.9814676 -1.9778773 -1.9778773 -1.9775982 -1.9775982 -1.9771261 -1.9771261 -1.9766379 -1.9766379 -1.9745784 -1.9745784 -1.9731472 -1.9731472 -0.3662526 -0.3662526 -0.1265098 -0.1265098 0.1894416 0.1894416 0.3584206 0.3584206 0.4479921 0.4479921 0.5255659 0.5255659 0.5467443 0.5467443 0.6002580 0.6002580 0.6107862 0.6107862 0.8025903 0.8025903 0.8403548 0.8403548 0.8809749 0.8809749 1.0987758 1.0987758 1.2955315 1.2955315 1.3171843 1.3171843 1.4864559 1.4864559 1.5322033 1.5322033 1.6015683 1.6015683 1.6122696 1.6122696 1.7514730 1.7514730 1.8355775 1.8355775 1.8834265 1.8834265 1.9165973 1.9165973 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.02808 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252548 -5.7252548 -3.2446851 -3.2446851 -3.2397112 -3.2397112 -3.2142269 -3.2142269 -1.9875842 -1.9875842 -1.9837283 -1.9837283 -1.9834342 -1.9834342 -1.9814673 -1.9814673 -1.9778770 -1.9778770 -1.9775978 -1.9775978 -1.9771263 -1.9771263 -1.9766382 -1.9766382 -1.9745785 -1.9745785 -1.9731473 -1.9731473 -0.3662900 -0.3662900 -0.1265389 -0.1265389 0.1894060 0.1894060 0.3583899 0.3583899 0.4479965 0.4479965 0.5255691 0.5255691 0.5467534 0.5467534 0.6003767 0.6003767 0.6107028 0.6107028 0.8026085 0.8026085 0.8403458 0.8403458 0.8812360 0.8812360 1.0991339 1.0991339 1.2953787 1.2953787 1.3169060 1.3169060 1.4864183 1.4864183 1.5320601 1.5320601 1.6015721 1.6015721 1.6129540 1.6129540 1.7509419 1.7509419 1.8358002 1.8358002 1.8834205 1.8834205 1.9166019 1.9166019 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.02753 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252549 -5.7252549 -3.2446838 -3.2446838 -3.2397113 -3.2397113 -3.2142271 -3.2142271 -1.9875851 -1.9875851 -1.9837280 -1.9837280 -1.9834354 -1.9834354 -1.9814670 -1.9814670 -1.9778767 -1.9778767 -1.9775973 -1.9775973 -1.9771265 -1.9771265 -1.9766385 -1.9766385 -1.9745785 -1.9745785 -1.9731473 -1.9731473 -0.3663266 -0.3663266 -0.1265675 -0.1265675 0.1893710 0.1893710 0.3583597 0.3583597 0.4480009 0.4480009 0.5255721 0.5255721 0.5467623 0.5467623 0.6004950 0.6004950 0.6106192 0.6106192 0.8026261 0.8026261 0.8403367 0.8403367 0.8814932 0.8814932 1.0994858 1.0994858 1.2952247 1.2952247 1.3166364 1.3166364 1.4863807 1.4863807 1.5319169 1.5319169 1.6015707 1.6015707 1.6136425 1.6136425 1.7504060 1.7504060 1.8360290 1.8360290 1.8834126 1.8834126 1.9166008 1.9166008 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= 0.00000 0.50000 0.02698 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252550 -5.7252550 -3.2446826 -3.2446826 -3.2397115 -3.2397115 -3.2142272 -3.2142272 -1.9875860 -1.9875860 -1.9837276 -1.9837276 -1.9834365 -1.9834365 -1.9814668 -1.9814668 -1.9778764 -1.9778764 -1.9775969 -1.9775969 -1.9771266 -1.9771266 -1.9766388 -1.9766388 -1.9745786 -1.9745786 -1.9731474 -1.9731474 -0.3663625 -0.3663625 -0.1265955 -0.1265955 0.1893368 0.1893368 0.3583301 0.3583301 0.4480051 0.4480051 0.5255750 0.5255750 0.5467711 0.5467711 0.6006129 0.6006129 0.6105352 0.6105352 0.8026432 0.8026432 0.8403276 0.8403276 0.8817465 0.8817465 1.0998315 1.0998315 1.2950696 1.2950696 1.3163753 1.3163753 1.4863431 1.4863431 1.5317738 1.5317738 1.6015654 1.6015654 1.6143336 1.6143336 1.7498660 1.7498660 1.8362632 1.8362632 1.8834030 1.8834030 1.9165943 1.9165943 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)) : 0.010 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= 0.00000 0.50000 0.02643 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252551 -3.2446813 -3.2446813 -3.2397116 -3.2397116 -3.2142273 -3.2142273 -1.9875869 -1.9875869 -1.9837272 -1.9837272 -1.9834377 -1.9834377 -1.9814665 -1.9814665 -1.9778761 -1.9778761 -1.9775965 -1.9775965 -1.9771268 -1.9771268 -1.9766390 -1.9766390 -1.9745787 -1.9745787 -1.9731474 -1.9731474 -0.3663977 -0.3663977 -0.1266230 -0.1266230 0.1893032 0.1893032 0.3583011 0.3583011 0.4480093 0.4480093 0.5255779 0.5255779 0.5467797 0.5467797 0.6007304 0.6007304 0.6104510 0.6104510 0.8026597 0.8026597 0.8403184 0.8403184 0.8819958 0.8819958 1.1001710 1.1001710 1.2949136 1.2949136 1.3161227 1.3161227 1.4863057 1.4863057 1.5316310 1.5316310 1.6015571 1.6015571 1.6150259 1.6150259 1.7493224 1.7493224 1.8365025 1.8365025 1.8833915 1.8833915 1.9165825 1.9165825 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.02588 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252551 -5.7252551 -3.2446801 -3.2446801 -3.2397117 -3.2397117 -3.2142274 -3.2142274 -1.9875878 -1.9875878 -1.9837269 -1.9837269 -1.9834388 -1.9834388 -1.9814663 -1.9814663 -1.9778759 -1.9778759 -1.9775960 -1.9775960 -1.9771269 -1.9771269 -1.9766393 -1.9766393 -1.9745788 -1.9745788 -1.9731475 -1.9731475 -0.3664321 -0.3664321 -0.1266499 -0.1266499 0.1892703 0.1892703 0.3582727 0.3582727 0.4480134 0.4480134 0.5255807 0.5255807 0.5467881 0.5467881 0.6008474 0.6008474 0.6103666 0.6103666 0.8026756 0.8026756 0.8403092 0.8403092 0.8822410 0.8822410 1.1005041 1.1005041 1.2947570 1.2947570 1.3158785 1.3158785 1.4862683 1.4862683 1.5314887 1.5314887 1.6015464 1.6015464 1.6157183 1.6157183 1.7487758 1.7487758 1.8367463 1.8367463 1.8833783 1.8833783 1.9165657 1.9165657 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= 0.00000 0.50000 0.02533 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252552 -5.7252552 -3.2446790 -3.2446790 -3.2397119 -3.2397119 -3.2142275 -3.2142275 -1.9875886 -1.9875886 -1.9837265 -1.9837265 -1.9834399 -1.9834399 -1.9814660 -1.9814660 -1.9778756 -1.9778756 -1.9775956 -1.9775956 -1.9771271 -1.9771271 -1.9766395 -1.9766395 -1.9745789 -1.9745789 -1.9731475 -1.9731475 -0.3664659 -0.3664659 -0.1266762 -0.1266762 0.1892382 0.1892382 0.3582449 0.3582449 0.4480174 0.4480174 0.5255834 0.5255834 0.5467963 0.5467963 0.6009640 0.6009640 0.6102818 0.6102818 0.8026911 0.8026911 0.8403000 0.8403000 0.8824821 0.8824821 1.1008309 1.1008309 1.2945998 1.2945998 1.3156424 1.3156424 1.4862310 1.4862310 1.5313471 1.5313471 1.6015340 1.6015340 1.6164098 1.6164098 1.7482268 1.7482268 1.8369942 1.8369942 1.8833634 1.8833634 1.9165441 1.9165441 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)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02478 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252553 -5.7252553 -3.2446778 -3.2446778 -3.2397120 -3.2397120 -3.2142276 -3.2142276 -1.9875894 -1.9875894 -1.9837262 -1.9837262 -1.9834409 -1.9834409 -1.9814658 -1.9814658 -1.9778753 -1.9778753 -1.9775952 -1.9775952 -1.9771273 -1.9771273 -1.9766398 -1.9766398 -1.9745789 -1.9745789 -1.9731476 -1.9731476 -0.3664989 -0.3664989 -0.1267020 -0.1267020 0.1892067 0.1892067 0.3582177 0.3582177 0.4480214 0.4480214 0.5255860 0.5255860 0.5468043 0.5468043 0.6010803 0.6010803 0.6101968 0.6101968 0.8027061 0.8027061 0.8402908 0.8402908 0.8827189 0.8827189 1.1011514 1.1011514 1.2944422 1.2944422 1.3154143 1.3154143 1.4861940 1.4861940 1.5312063 1.5312063 1.6015202 1.6015202 1.6170994 1.6170994 1.7476762 1.7476762 1.8372458 1.8372458 1.8833467 1.8833467 1.9165181 1.9165181 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.02423 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252554 -5.7252554 -3.2446767 -3.2446767 -3.2397121 -3.2397121 -3.2142277 -3.2142277 -1.9875902 -1.9875902 -1.9837259 -1.9837259 -1.9834420 -1.9834420 -1.9814655 -1.9814655 -1.9778751 -1.9778751 -1.9775949 -1.9775949 -1.9771274 -1.9771274 -1.9766400 -1.9766400 -1.9745790 -1.9745790 -1.9731476 -1.9731476 -0.3665312 -0.3665312 -0.1267272 -0.1267272 0.1891759 0.1891759 0.3581910 0.3581910 0.4480252 0.4480252 0.5255885 0.5255885 0.5468122 0.5468122 0.6011961 0.6011961 0.6101114 0.6101114 0.8027205 0.8027205 0.8402817 0.8402817 0.8829515 0.8829515 1.1014654 1.1014654 1.2942845 1.2942845 1.3151941 1.3151941 1.4861571 1.4861571 1.5310665 1.5310665 1.6015055 1.6015055 1.6177863 1.6177863 1.7471243 1.7471243 1.8375006 1.8375006 1.8833284 1.8833284 1.9164878 1.9164878 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= 0.00000 0.50000 0.02368 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252555 -5.7252555 -3.2446756 -3.2446756 -3.2397122 -3.2397122 -3.2142278 -3.2142278 -1.9875910 -1.9875910 -1.9837255 -1.9837255 -1.9834430 -1.9834430 -1.9814653 -1.9814653 -1.9778748 -1.9778748 -1.9775945 -1.9775945 -1.9771275 -1.9771275 -1.9766402 -1.9766402 -1.9745791 -1.9745791 -1.9731477 -1.9731477 -0.3665627 -0.3665627 -0.1267518 -0.1267518 0.1891457 0.1891457 0.3581650 0.3581650 0.4480289 0.4480289 0.5255910 0.5255910 0.5468199 0.5468199 0.6013114 0.6013114 0.6100258 0.6100258 0.8027345 0.8027345 0.8402725 0.8402725 0.8831798 0.8831798 1.1017729 1.1017729 1.2941269 1.2941269 1.3149817 1.3149817 1.4861205 1.4861205 1.5309279 1.5309279 1.6014901 1.6014901 1.6184698 1.6184698 1.7465720 1.7465720 1.8377581 1.8377581 1.8833083 1.8833083 1.9164535 1.9164535 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)) : 0.110 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= 0.00000 0.50000 0.02313 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252556 -5.7252556 -3.2446745 -3.2446745 -3.2397124 -3.2397124 -3.2142279 -3.2142279 -1.9875918 -1.9875918 -1.9837252 -1.9837252 -1.9834440 -1.9834440 -1.9814651 -1.9814651 -1.9778746 -1.9778746 -1.9775941 -1.9775941 -1.9771277 -1.9771277 -1.9766405 -1.9766405 -1.9745792 -1.9745792 -1.9731477 -1.9731477 -0.3665935 -0.3665935 -0.1267759 -0.1267759 0.1891163 0.1891163 0.3581396 0.3581396 0.4480326 0.4480326 0.5255933 0.5255933 0.5468273 0.5468273 0.6014264 0.6014264 0.6099400 0.6099400 0.8027480 0.8027480 0.8402634 0.8402634 0.8834036 0.8834036 1.1020739 1.1020739 1.2939695 1.2939695 1.3147769 1.3147769 1.4860842 1.4860842 1.5307906 1.5307906 1.6014743 1.6014743 1.6191491 1.6191491 1.7460197 1.7460197 1.8380179 1.8380179 1.8832867 1.8832867 1.9164154 1.9164154 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= 0.00000 0.50000 0.02258 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252557 -3.2446734 -3.2446734 -3.2397125 -3.2397125 -3.2142280 -3.2142280 -1.9875926 -1.9875926 -1.9837249 -1.9837249 -1.9834450 -1.9834450 -1.9814649 -1.9814649 -1.9778744 -1.9778744 -1.9775937 -1.9775937 -1.9771278 -1.9771278 -1.9766407 -1.9766407 -1.9745792 -1.9745792 -1.9731477 -1.9731477 -0.3666236 -0.3666236 -0.1267994 -0.1267994 0.1890876 0.1890876 0.3581147 0.3581147 0.4480362 0.4480362 0.5255956 0.5255956 0.5468346 0.5468346 0.6015410 0.6015410 0.6098538 0.6098538 0.8027611 0.8027611 0.8402544 0.8402544 0.8836230 0.8836230 1.1023684 1.1023684 1.2938125 1.2938125 1.3145795 1.3145795 1.4860482 1.4860482 1.5306548 1.5306548 1.6014582 1.6014582 1.6198236 1.6198236 1.7454681 1.7454681 1.8382794 1.8382794 1.8832634 1.8832634 1.9163738 1.9163738 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= 0.00000 0.50000 0.02203 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252557 -5.7252557 -3.2446724 -3.2446724 -3.2397126 -3.2397126 -3.2142281 -3.2142281 -1.9875933 -1.9875933 -1.9837246 -1.9837246 -1.9834460 -1.9834460 -1.9814646 -1.9814646 -1.9778741 -1.9778741 -1.9775934 -1.9775934 -1.9771280 -1.9771280 -1.9766409 -1.9766409 -1.9745793 -1.9745793 -1.9731478 -1.9731478 -0.3666530 -0.3666530 -0.1268223 -0.1268223 0.1890595 0.1890595 0.3580905 0.3580905 0.4480397 0.4480397 0.5255978 0.5255978 0.5468418 0.5468418 0.6016551 0.6016551 0.6097674 0.6097674 0.8027737 0.8027737 0.8402454 0.8402454 0.8838379 0.8838379 1.1026564 1.1026564 1.2936562 1.2936562 1.3143894 1.3143894 1.4860126 1.4860126 1.5305207 1.5305207 1.6014421 1.6014421 1.6204927 1.6204927 1.7449179 1.7449179 1.8385424 1.8385424 1.8832386 1.8832386 1.9163290 1.9163290 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)) : 0.110 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= 0.00000 0.50000 0.02148 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252558 -5.7252558 -3.2446714 -3.2446714 -3.2397127 -3.2397127 -3.2142282 -3.2142282 -1.9875940 -1.9875940 -1.9837243 -1.9837243 -1.9834469 -1.9834469 -1.9814644 -1.9814644 -1.9778739 -1.9778739 -1.9775930 -1.9775930 -1.9771281 -1.9771281 -1.9766411 -1.9766411 -1.9745794 -1.9745794 -1.9731478 -1.9731478 -0.3666817 -0.3666817 -0.1268447 -0.1268447 0.1890322 0.1890322 0.3580668 0.3580668 0.4480431 0.4480431 0.5256000 0.5256000 0.5468487 0.5468487 0.6017688 0.6017688 0.6096807 0.6096807 0.8027859 0.8027859 0.8402366 0.8402366 0.8840482 0.8840482 1.1029377 1.1029377 1.2935007 1.2935007 1.3142064 1.3142064 1.4859773 1.4859773 1.5303883 1.5303883 1.6014260 1.6014260 1.6211556 1.6211556 1.7443696 1.7443696 1.8388062 1.8388062 1.8832124 1.8832124 1.9162813 1.9162813 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)) : 0.110 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= 0.00000 0.50000 0.02093 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252559 -5.7252559 -3.2446704 -3.2446704 -3.2397128 -3.2397128 -3.2142283 -3.2142283 -1.9875947 -1.9875947 -1.9837240 -1.9837240 -1.9834478 -1.9834478 -1.9814642 -1.9814642 -1.9778737 -1.9778737 -1.9775927 -1.9775927 -1.9771282 -1.9771282 -1.9766413 -1.9766413 -1.9745794 -1.9745794 -1.9731479 -1.9731479 -0.3667096 -0.3667096 -0.1268665 -0.1268665 0.1890055 0.1890055 0.3580438 0.3580438 0.4480464 0.4480464 0.5256021 0.5256021 0.5468555 0.5468555 0.6018821 0.6018821 0.6095938 0.6095938 0.8027977 0.8027977 0.8402278 0.8402278 0.8842539 0.8842539 1.1032124 1.1032124 1.2933463 1.2933463 1.3140304 1.3140304 1.4859425 1.4859425 1.5302578 1.5302578 1.6014100 1.6014100 1.6218119 1.6218119 1.7438239 1.7438239 1.8390706 1.8390706 1.8831847 1.8831847 1.9162308 1.9162308 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= 0.00000 0.50000 0.02037 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252560 -5.7252560 -3.2446695 -3.2446695 -3.2397129 -3.2397129 -3.2142284 -3.2142284 -1.9875954 -1.9875954 -1.9837237 -1.9837237 -1.9834487 -1.9834487 -1.9814640 -1.9814640 -1.9778735 -1.9778735 -1.9775924 -1.9775924 -1.9771283 -1.9771283 -1.9766415 -1.9766415 -1.9745795 -1.9745795 -1.9731479 -1.9731479 -0.3667368 -0.3667368 -0.1268877 -0.1268877 0.1889796 0.1889796 0.3580213 0.3580213 0.4480496 0.4480496 0.5256041 0.5256041 0.5468621 0.5468621 0.6019950 0.6019950 0.6095066 0.6095066 0.8028090 0.8028090 0.8402191 0.8402191 0.8844550 0.8844550 1.1034804 1.1034804 1.2931932 1.2931932 1.3138612 1.3138612 1.4859081 1.4859081 1.5301293 1.5301293 1.6013943 1.6013943 1.6224610 1.6224610 1.7432813 1.7432813 1.8393349 1.8393349 1.8831556 1.8831556 1.9161778 1.9161778 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01982 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252561 -3.2446686 -3.2446686 -3.2397130 -3.2397130 -3.2142284 -3.2142284 -1.9875961 -1.9875961 -1.9837235 -1.9837235 -1.9834496 -1.9834496 -1.9814638 -1.9814638 -1.9778733 -1.9778733 -1.9775920 -1.9775920 -1.9771284 -1.9771284 -1.9766417 -1.9766417 -1.9745795 -1.9745795 -1.9731479 -1.9731479 -0.3667633 -0.3667633 -0.1269084 -0.1269084 0.1889543 0.1889543 0.3579995 0.3579995 0.4480528 0.4480528 0.5256060 0.5256060 0.5468685 0.5468685 0.6021074 0.6021074 0.6094191 0.6094191 0.8028199 0.8028199 0.8402106 0.8402106 0.8846512 0.8846512 1.1037417 1.1037417 1.2930414 1.2930414 1.3136985 1.3136985 1.4858743 1.4858743 1.5300029 1.5300029 1.6013788 1.6013788 1.6231022 1.6231022 1.7427426 1.7427426 1.8395989 1.8395989 1.8831252 1.8831252 1.9161226 1.9161226 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01927 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252561 -5.7252561 -3.2446677 -3.2446677 -3.2397131 -3.2397131 -3.2142285 -3.2142285 -1.9875967 -1.9875967 -1.9837232 -1.9837232 -1.9834504 -1.9834504 -1.9814636 -1.9814636 -1.9778731 -1.9778731 -1.9775917 -1.9775917 -1.9771286 -1.9771286 -1.9766419 -1.9766419 -1.9745796 -1.9745796 -1.9731480 -1.9731480 -0.3667891 -0.3667891 -0.1269285 -0.1269285 0.1889297 0.1889297 0.3579782 0.3579782 0.4480558 0.4480558 0.5256079 0.5256079 0.5468747 0.5468747 0.6022194 0.6022194 0.6093314 0.6093314 0.8028305 0.8028305 0.8402021 0.8402021 0.8848427 0.8848427 1.1039962 1.1039962 1.2928914 1.2928914 1.3135424 1.3135424 1.4858409 1.4858409 1.5298789 1.5298789 1.6013637 1.6013637 1.6237350 1.6237350 1.7422083 1.7422083 1.8398620 1.8398620 1.8830936 1.8830936 1.9160655 1.9160655 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= 0.00000 0.50000 0.01872 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252562 -5.7252562 -3.2446668 -3.2446668 -3.2397132 -3.2397132 -3.2142286 -3.2142286 -1.9875974 -1.9875974 -1.9837229 -1.9837229 -1.9834512 -1.9834512 -1.9814635 -1.9814635 -1.9778729 -1.9778729 -1.9775914 -1.9775914 -1.9771287 -1.9771287 -1.9766421 -1.9766421 -1.9745797 -1.9745797 -1.9731480 -1.9731480 -0.3668141 -0.3668141 -0.1269480 -0.1269480 0.1889058 0.1889058 0.3579575 0.3579575 0.4480588 0.4480588 0.5256097 0.5256097 0.5468808 0.5468808 0.6023310 0.6023310 0.6092434 0.6092434 0.8028406 0.8028406 0.8401939 0.8401939 0.8850294 0.8850294 1.1042440 1.1042440 1.2927432 1.2927432 1.3133926 1.3133926 1.4858081 1.4858081 1.5297572 1.5297572 1.6013489 1.6013489 1.6243589 1.6243589 1.7416790 1.7416790 1.8401239 1.8401239 1.8830608 1.8830608 1.9160067 1.9160067 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) : 0.1 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 15 676 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.01817 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446659 -3.2446659 -3.2397133 -3.2397133 -3.2142287 -3.2142287 -1.9875980 -1.9875980 -1.9837227 -1.9837227 -1.9834520 -1.9834520 -1.9814633 -1.9814633 -1.9778727 -1.9778727 -1.9775911 -1.9775911 -1.9771288 -1.9771288 -1.9766423 -1.9766423 -1.9745797 -1.9745797 -1.9731480 -1.9731480 -0.3668384 -0.3668384 -0.1269670 -0.1269670 0.1888826 0.1888826 0.3579374 0.3579374 0.4480617 0.4480617 0.5256114 0.5256114 0.5468866 0.5468866 0.6024421 0.6024421 0.6091552 0.6091552 0.8028504 0.8028504 0.8401857 0.8401857 0.8852112 0.8852112 1.1044849 1.1044849 1.2925971 1.2925971 1.3132489 1.3132489 1.4857758 1.4857758 1.5296379 1.5296379 1.6013346 1.6013346 1.6249733 1.6249733 1.7411555 1.7411555 1.8403840 1.8403840 1.8830270 1.8830270 1.9159464 1.9159464 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.01762 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252563 -5.7252563 -3.2446651 -3.2446651 -3.2397134 -3.2397134 -3.2142287 -3.2142287 -1.9875986 -1.9875986 -1.9837224 -1.9837224 -1.9834528 -1.9834528 -1.9814631 -1.9814631 -1.9778725 -1.9778725 -1.9775908 -1.9775908 -1.9771289 -1.9771289 -1.9766424 -1.9766424 -1.9745798 -1.9745798 -1.9731481 -1.9731481 -0.3668620 -0.3668620 -0.1269854 -0.1269854 0.1888601 0.1888601 0.3579180 0.3579180 0.4480645 0.4480645 0.5256131 0.5256131 0.5468923 0.5468923 0.6025528 0.6025528 0.6090667 0.6090667 0.8028598 0.8028598 0.8401777 0.8401777 0.8853881 0.8853881 1.1047191 1.1047191 1.2924531 1.2924531 1.3131113 1.3131113 1.4857442 1.4857442 1.5295213 1.5295213 1.6013207 1.6013207 1.6255776 1.6255776 1.7406383 1.7406383 1.8406421 1.8406421 1.8829922 1.8829922 1.9158849 1.9158849 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.01707 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446643 -3.2446643 -3.2397135 -3.2397135 -3.2142288 -3.2142288 -1.9875991 -1.9875991 -1.9837222 -1.9837222 -1.9834535 -1.9834535 -1.9814629 -1.9814629 -1.9778723 -1.9778723 -1.9775905 -1.9775905 -1.9771290 -1.9771290 -1.9766426 -1.9766426 -1.9745798 -1.9745798 -1.9731481 -1.9731481 -0.3668848 -0.3668848 -0.1270033 -0.1270033 0.1888383 0.1888383 0.3578991 0.3578991 0.4480672 0.4480672 0.5256147 0.5256147 0.5468978 0.5468978 0.6026630 0.6026630 0.6089780 0.6089780 0.8028688 0.8028688 0.8401699 0.8401699 0.8855600 0.8855600 1.1049463 1.1049463 1.2923117 1.2923117 1.3129795 1.3129795 1.4857132 1.4857132 1.5294073 1.5294073 1.6013072 1.6013072 1.6261713 1.6261713 1.7401281 1.7401281 1.8408975 1.8408975 1.8829565 1.8829565 1.9158225 1.9158225 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)) : 0.110 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= 0.00000 0.50000 0.01652 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252564 -5.7252564 -3.2446635 -3.2446635 -3.2397135 -3.2397135 -3.2142289 -3.2142289 -1.9875997 -1.9875997 -1.9837220 -1.9837220 -1.9834543 -1.9834543 -1.9814628 -1.9814628 -1.9778721 -1.9778721 -1.9775903 -1.9775903 -1.9771291 -1.9771291 -1.9766428 -1.9766428 -1.9745799 -1.9745799 -1.9731481 -1.9731481 -0.3669070 -0.3669070 -0.1270206 -0.1270206 0.1888171 0.1888171 0.3578808 0.3578808 0.4480698 0.4480698 0.5256162 0.5256162 0.5469032 0.5469032 0.6027728 0.6027728 0.6088890 0.6088890 0.8028775 0.8028775 0.8401623 0.8401623 0.8857268 0.8857268 1.1051667 1.1051667 1.2921728 1.2921728 1.3128534 1.3128534 1.4856829 1.4856829 1.5292961 1.5292961 1.6012942 1.6012942 1.6267538 1.6267538 1.7396255 1.7396255 1.8411500 1.8411500 1.8829200 1.8829200 1.9157594 1.9157594 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.01597 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252565 -5.7252565 -3.2446628 -3.2446628 -3.2397136 -3.2397136 -3.2142290 -3.2142290 -1.9876002 -1.9876002 -1.9837217 -1.9837217 -1.9834550 -1.9834550 -1.9814626 -1.9814626 -1.9778720 -1.9778720 -1.9775900 -1.9775900 -1.9771291 -1.9771291 -1.9766429 -1.9766429 -1.9745799 -1.9745799 -1.9731482 -1.9731482 -0.3669284 -0.3669284 -0.1270373 -0.1270373 0.1887967 0.1887967 0.3578631 0.3578631 0.4480723 0.4480723 0.5256177 0.5256177 0.5469083 0.5469083 0.6028821 0.6028821 0.6087999 0.6087999 0.8028858 0.8028858 0.8401548 0.8401548 0.8858886 0.8858886 1.1053801 1.1053801 1.2920367 1.2920367 1.3127328 1.3127328 1.4856533 1.4856533 1.5291878 1.5291878 1.6012817 1.6012817 1.6273246 1.6273246 1.7391311 1.7391311 1.8413992 1.8413992 1.8828828 1.8828828 1.9156958 1.9156958 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)) : 0.010 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= 0.00000 0.50000 0.01542 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446621 -3.2446621 -3.2397137 -3.2397137 -3.2142290 -3.2142290 -1.9876007 -1.9876007 -1.9837215 -1.9837215 -1.9834556 -1.9834556 -1.9814625 -1.9814625 -1.9778718 -1.9778718 -1.9775897 -1.9775897 -1.9771292 -1.9771292 -1.9766431 -1.9766431 -1.9745800 -1.9745800 -1.9731482 -1.9731482 -0.3669491 -0.3669491 -0.1270534 -0.1270534 0.1887769 0.1887769 0.3578460 0.3578460 0.4480748 0.4480748 0.5256191 0.5256191 0.5469133 0.5469133 0.6029910 0.6029910 0.6087105 0.6087105 0.8028938 0.8028938 0.8401475 0.8401475 0.8860454 0.8860454 1.1055865 1.1055865 1.2919035 1.2919035 1.3126177 1.3126177 1.4856244 1.4856244 1.5290824 1.5290824 1.6012697 1.6012697 1.6278831 1.6278831 1.7386457 1.7386457 1.8416445 1.8416445 1.8828451 1.8828451 1.9156319 1.9156319 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)) : 0.110 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= 0.00000 0.50000 0.01487 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252566 -5.7252566 -3.2446614 -3.2446614 -3.2397138 -3.2397138 -3.2142291 -3.2142291 -1.9876013 -1.9876013 -1.9837213 -1.9837213 -1.9834563 -1.9834563 -1.9814623 -1.9814623 -1.9778716 -1.9778716 -1.9775895 -1.9775895 -1.9771293 -1.9771293 -1.9766432 -1.9766432 -1.9745800 -1.9745800 -1.9731482 -1.9731482 -0.3669690 -0.3669690 -0.1270690 -0.1270690 0.1887579 0.1887579 0.3578295 0.3578295 0.4480771 0.4480771 0.5256205 0.5256205 0.5469181 0.5469181 0.6030993 0.6030993 0.6086209 0.6086209 0.8029014 0.8029014 0.8401404 0.8401404 0.8861969 0.8861969 1.1057860 1.1057860 1.2917735 1.2917735 1.3125079 1.3125079 1.4855962 1.4855962 1.5289801 1.5289801 1.6012582 1.6012582 1.6284287 1.6284287 1.7381697 1.7381697 1.8418857 1.8418857 1.8828070 1.8828070 1.9155681 1.9155681 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)) : 0.110 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= 0.00000 0.50000 0.01432 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446607 -3.2446607 -3.2397139 -3.2397139 -3.2142291 -3.2142291 -1.9876017 -1.9876017 -1.9837211 -1.9837211 -1.9834569 -1.9834569 -1.9814622 -1.9814622 -1.9778715 -1.9778715 -1.9775893 -1.9775893 -1.9771294 -1.9771294 -1.9766433 -1.9766433 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3669882 -0.3669882 -0.1270840 -0.1270840 0.1887395 0.1887395 0.3578136 0.3578136 0.4480794 0.4480794 0.5256218 0.5256218 0.5469228 0.5469228 0.6032072 0.6032072 0.6085311 0.6085311 0.8029087 0.8029087 0.8401336 0.8401336 0.8863433 0.8863433 1.1059785 1.1059785 1.2916468 1.2916468 1.3124032 1.3124032 1.4855689 1.4855689 1.5288808 1.5288808 1.6012471 1.6012471 1.6289609 1.6289609 1.7377039 1.7377039 1.8421222 1.8421222 1.8827685 1.8827685 1.9155045 1.9155045 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)) : 0.010 10297.193 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= 0.00000 0.50000 0.01377 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252567 -5.7252567 -3.2446601 -3.2446601 -3.2397139 -3.2397139 -3.2142292 -3.2142292 -1.9876022 -1.9876022 -1.9837209 -1.9837209 -1.9834575 -1.9834575 -1.9814620 -1.9814620 -1.9778713 -1.9778713 -1.9775890 -1.9775890 -1.9771295 -1.9771295 -1.9766435 -1.9766435 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3670068 -0.3670068 -0.1270985 -0.1270985 0.1887219 0.1887219 0.3577983 0.3577983 0.4480816 0.4480816 0.5256231 0.5256231 0.5469272 0.5469272 0.6033146 0.6033146 0.6084411 0.6084411 0.8029157 0.8029157 0.8401269 0.8401269 0.8864845 0.8864845 1.1061639 1.1061639 1.2915236 1.2915236 1.3123035 1.3123035 1.4855423 1.4855423 1.5287848 1.5287848 1.6012365 1.6012365 1.6294792 1.6294792 1.7372489 1.7372489 1.8423538 1.8423538 1.8827298 1.8827298 1.9154413 1.9154413 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= 0.00000 0.50000 0.01322 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446594 -3.2446594 -3.2397140 -3.2397140 -3.2142293 -3.2142293 -1.9876026 -1.9876026 -1.9837207 -1.9837207 -1.9834581 -1.9834581 -1.9814619 -1.9814619 -1.9778712 -1.9778712 -1.9775888 -1.9775888 -1.9771295 -1.9771295 -1.9766436 -1.9766436 -1.9745801 -1.9745801 -1.9731483 -1.9731483 -0.3670245 -0.3670245 -0.1271124 -0.1271124 0.1887049 0.1887049 0.3577836 0.3577836 0.4480837 0.4480837 0.5256243 0.5256243 0.5469315 0.5469315 0.6034214 0.6034214 0.6083510 0.6083510 0.8029224 0.8029224 0.8401205 0.8401205 0.8866204 0.8866204 1.1063423 1.1063423 1.2914039 1.2914039 1.3122087 1.3122087 1.4855166 1.4855166 1.5286919 1.5286919 1.6012265 1.6012265 1.6299829 1.6299829 1.7368054 1.7368054 1.8425800 1.8425800 1.8826911 1.8826911 1.9153788 1.9153788 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= 0.00000 0.50000 0.01267 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252568 -5.7252568 -3.2446588 -3.2446588 -3.2397141 -3.2397141 -3.2142293 -3.2142293 -1.9876031 -1.9876031 -1.9837205 -1.9837205 -1.9834587 -1.9834587 -1.9814618 -1.9814618 -1.9778711 -1.9778711 -1.9775886 -1.9775886 -1.9771296 -1.9771296 -1.9766437 -1.9766437 -1.9745802 -1.9745802 -1.9731483 -1.9731483 -0.3670416 -0.3670416 -0.1271257 -0.1271257 0.1886886 0.1886886 0.3577695 0.3577695 0.4480857 0.4480857 0.5256254 0.5256254 0.5469356 0.5469356 0.6035277 0.6035277 0.6082607 0.6082607 0.8029287 0.8029287 0.8401142 0.8401142 0.8867511 0.8867511 1.1065135 1.1065135 1.2912880 1.2912880 1.3121187 1.3121187 1.4854917 1.4854917 1.5286024 1.5286024 1.6012169 1.6012169 1.6304715 1.6304715 1.7363739 1.7363739 1.8428003 1.8428003 1.8826524 1.8826524 1.9153171 1.9153171 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) : 0.1 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 15 676 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= 0.00000 0.50000 0.01211 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446583 -3.2446583 -3.2397141 -3.2397141 -3.2142294 -3.2142294 -1.9876035 -1.9876035 -1.9837204 -1.9837204 -1.9834592 -1.9834592 -1.9814617 -1.9814617 -1.9778709 -1.9778709 -1.9775884 -1.9775884 -1.9771296 -1.9771296 -1.9766439 -1.9766439 -1.9745802 -1.9745802 -1.9731483 -1.9731483 -0.3670579 -0.3670579 -0.1271384 -0.1271384 0.1886730 0.1886730 0.3577560 0.3577560 0.4480877 0.4480877 0.5256265 0.5256265 0.5469395 0.5469395 0.6036335 0.6036335 0.6081703 0.6081703 0.8029348 0.8029348 0.8401082 0.8401082 0.8868764 0.8868764 1.1066777 1.1066777 1.2911760 1.2911760 1.3120334 1.3120334 1.4854677 1.4854677 1.5285163 1.5285163 1.6012077 1.6012077 1.6309445 1.6309445 1.7359552 1.7359552 1.8430146 1.8430146 1.8826139 1.8826139 1.9152565 1.9152565 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)) : 0.110 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= 0.00000 0.50000 0.01156 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446577 -3.2446577 -3.2397142 -3.2397142 -3.2142294 -3.2142294 -1.9876039 -1.9876039 -1.9837202 -1.9837202 -1.9834597 -1.9834597 -1.9814615 -1.9814615 -1.9778708 -1.9778708 -1.9775882 -1.9775882 -1.9771297 -1.9771297 -1.9766440 -1.9766440 -1.9745802 -1.9745802 -1.9731484 -1.9731484 -0.3670735 -0.3670735 -0.1271506 -0.1271506 0.1886581 0.1886581 0.3577431 0.3577431 0.4480895 0.4480895 0.5256275 0.5256275 0.5469433 0.5469433 0.6037386 0.6037386 0.6080798 0.6080798 0.8029405 0.8029405 0.8401024 0.8401024 0.8869964 0.8869964 1.1068347 1.1068347 1.2910681 1.2910681 1.3119526 1.3119526 1.4854446 1.4854446 1.5284336 1.5284336 1.6011991 1.6011991 1.6314013 1.6314013 1.7355497 1.7355497 1.8432223 1.8432223 1.8825758 1.8825758 1.9151971 1.9151971 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)) : 0.040 7722.894 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= 0.00000 0.50000 0.01101 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252569 -5.7252569 -3.2446572 -3.2446572 -3.2397142 -3.2397142 -3.2142295 -3.2142295 -1.9876043 -1.9876043 -1.9837200 -1.9837200 -1.9834602 -1.9834602 -1.9814614 -1.9814614 -1.9778707 -1.9778707 -1.9775880 -1.9775880 -1.9771298 -1.9771298 -1.9766441 -1.9766441 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3670884 -0.3670884 -0.1271622 -0.1271622 0.1886439 0.1886439 0.3577308 0.3577308 0.4480913 0.4480913 0.5256285 0.5256285 0.5469468 0.5469468 0.6038432 0.6038432 0.6079893 0.6079893 0.8029460 0.8029460 0.8400969 0.8400969 0.8871110 0.8871110 1.1069846 1.1069846 1.2909643 1.2909643 1.3118762 1.3118762 1.4854224 1.4854224 1.5283544 1.5283544 1.6011909 1.6011909 1.6318413 1.6318413 1.7351582 1.7351582 1.8434232 1.8434232 1.8825381 1.8825381 1.9151392 1.9151392 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: 106.348968029022 Maximum CPU time: 100.490000000000