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 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46035 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249312 -5.7249312 -3.2488215 -3.2488215 -3.2392640 -3.2392640 -3.2138562 -3.2138562 -1.9851964 -1.9851964 -1.9848266 -1.9848266 -1.9825076 -1.9825076 -1.9798946 -1.9798946 -1.9790702 -1.9790702 -1.9786688 -1.9786688 -1.9769811 -1.9769811 -1.9755212 -1.9755212 -1.9744799 -1.9744799 -1.9730696 -1.9730696 -0.1583338 -0.1583338 -0.0198491 -0.0198491 0.1993024 0.1993024 0.2377858 0.2377858 0.4282673 0.4282673 0.4472573 0.4472573 0.5333822 0.5333822 0.5637169 0.5637169 0.6183938 0.6183938 0.6683634 0.6683634 0.7998262 0.7998262 0.8862958 0.8862958 0.9060666 0.9060666 1.1020053 1.1020053 1.1375102 1.1375102 1.2253105 1.2253105 1.2404825 1.2404825 1.5890815 1.5890815 1.6100249 1.6100249 1.6702602 1.6702602 1.8299123 1.8299123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46090 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249310 -5.7249310 -3.2488233 -3.2488233 -3.2392638 -3.2392638 -3.2138561 -3.2138561 -1.9851962 -1.9851962 -1.9848264 -1.9848264 -1.9825080 -1.9825080 -1.9798931 -1.9798931 -1.9790706 -1.9790706 -1.9786692 -1.9786692 -1.9769809 -1.9769809 -1.9755206 -1.9755206 -1.9744798 -1.9744798 -1.9730694 -1.9730694 -0.1582061 -0.1582061 -0.0196449 -0.0196449 0.1991085 0.1991085 0.2375302 0.2375302 0.4282305 0.4282305 0.4473191 0.4473191 0.5333954 0.5333954 0.5637341 0.5637341 0.6184376 0.6184376 0.6683894 0.6683894 0.7999672 0.7999672 0.8860464 0.8860464 0.9062173 0.9062173 1.1018533 1.1018533 1.1377039 1.1377039 1.2249940 1.2249940 1.2402070 1.2402070 1.5893411 1.5893411 1.6102827 1.6102827 1.6697985 1.6697985 1.8296179 1.8296179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46145 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249309 -5.7249309 -3.2488251 -3.2488251 -3.2392636 -3.2392636 -3.2138559 -3.2138559 -1.9851959 -1.9851959 -1.9848261 -1.9848261 -1.9825084 -1.9825084 -1.9798917 -1.9798917 -1.9790709 -1.9790709 -1.9786696 -1.9786696 -1.9769808 -1.9769808 -1.9755200 -1.9755200 -1.9744798 -1.9744798 -1.9730692 -1.9730692 -0.1580800 -0.1580800 -0.0194430 -0.0194430 0.1989172 0.1989172 0.2372777 0.2372777 0.4281942 0.4281942 0.4473802 0.4473802 0.5334083 0.5334083 0.5637510 0.5637510 0.6184810 0.6184810 0.6684152 0.6684152 0.8001072 0.8001072 0.8857994 0.8857994 0.9063660 0.9063660 1.1017035 1.1017035 1.1378967 1.1378967 1.2246801 1.2246801 1.2399350 1.2399350 1.5896006 1.5896006 1.6105376 1.6105376 1.6693399 1.6693399 1.8293267 1.8293267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46200 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249308 -5.7249308 -3.2488268 -3.2488268 -3.2392634 -3.2392634 -3.2138558 -3.2138558 -1.9851957 -1.9851957 -1.9848259 -1.9848259 -1.9825088 -1.9825088 -1.9798904 -1.9798904 -1.9790712 -1.9790712 -1.9786700 -1.9786700 -1.9769807 -1.9769807 -1.9755194 -1.9755194 -1.9744797 -1.9744797 -1.9730690 -1.9730690 -0.1579555 -0.1579555 -0.0192435 -0.0192435 0.1987283 0.1987283 0.2370282 0.2370282 0.4281585 0.4281585 0.4474405 0.4474405 0.5334211 0.5334211 0.5637678 0.5637678 0.6185239 0.6185239 0.6684406 0.6684406 0.8002463 0.8002463 0.8855547 0.8855547 0.9065128 0.9065128 1.1015561 1.1015561 1.1380887 1.1380887 1.2243688 1.2243688 1.2396665 1.2396665 1.5898600 1.5898600 1.6107898 1.6107898 1.6688842 1.6688842 1.8290386 1.8290386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46256 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249306 -5.7249306 -3.2488285 -3.2488285 -3.2392632 -3.2392632 -3.2138556 -3.2138556 -1.9851955 -1.9851955 -1.9848257 -1.9848257 -1.9825092 -1.9825092 -1.9798890 -1.9798890 -1.9790715 -1.9790715 -1.9786704 -1.9786704 -1.9769805 -1.9769805 -1.9755188 -1.9755188 -1.9744797 -1.9744797 -1.9730688 -1.9730688 -0.1578327 -0.1578327 -0.0190465 -0.0190465 0.1985420 0.1985420 0.2367818 0.2367818 0.4281232 0.4281232 0.4475000 0.4475000 0.5334336 0.5334336 0.5637842 0.5637842 0.6185662 0.6185662 0.6684657 0.6684657 0.8003843 0.8003843 0.8853124 0.8853124 0.9066576 0.9066576 1.1014108 1.1014108 1.1382796 1.1382796 1.2240602 1.2240602 1.2394015 1.2394015 1.5901192 1.5901192 1.6110391 1.6110391 1.6684317 1.6684317 1.8287537 1.8287537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46311 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249305 -5.7249305 -3.2488302 -3.2488302 -3.2392630 -3.2392630 -3.2138554 -3.2138554 -1.9851953 -1.9851953 -1.9848254 -1.9848254 -1.9825095 -1.9825095 -1.9798876 -1.9798876 -1.9790718 -1.9790718 -1.9786708 -1.9786708 -1.9769804 -1.9769804 -1.9755182 -1.9755182 -1.9744796 -1.9744796 -1.9730686 -1.9730686 -0.1577115 -0.1577115 -0.0188519 -0.0188519 0.1983582 0.1983582 0.2365385 0.2365385 0.4280885 0.4280885 0.4475588 0.4475588 0.5334460 0.5334460 0.5638004 0.5638004 0.6186080 0.6186080 0.6684905 0.6684905 0.8005213 0.8005213 0.8850726 0.8850726 0.9068004 0.9068004 1.1012678 1.1012678 1.1384696 1.1384696 1.2237544 1.2237544 1.2391400 1.2391400 1.5903782 1.5903782 1.6112855 1.6112855 1.6679823 1.6679823 1.8284721 1.8284721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46366 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249304 -5.7249304 -3.2488319 -3.2488319 -3.2392628 -3.2392628 -3.2138553 -3.2138553 -1.9851951 -1.9851951 -1.9848252 -1.9848252 -1.9825099 -1.9825099 -1.9798863 -1.9798863 -1.9790721 -1.9790721 -1.9786712 -1.9786712 -1.9769803 -1.9769803 -1.9755176 -1.9755176 -1.9744796 -1.9744796 -1.9730684 -1.9730684 -0.1575920 -0.1575920 -0.0186597 -0.0186597 0.1981769 0.1981769 0.2362983 0.2362983 0.4280543 0.4280543 0.4476168 0.4476168 0.5334582 0.5334582 0.5638164 0.5638164 0.6186493 0.6186493 0.6685150 0.6685150 0.8006571 0.8006571 0.8848353 0.8848353 0.9069413 0.9069413 1.1011271 1.1011271 1.1386585 1.1386585 1.2234513 1.2234513 1.2388820 1.2388820 1.5906368 1.5906368 1.6115290 1.6115290 1.6675360 1.6675360 1.8281938 1.8281938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46421 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249302 -5.7249302 -3.2488335 -3.2488335 -3.2392627 -3.2392627 -3.2138551 -3.2138551 -1.9851949 -1.9851949 -1.9848249 -1.9848249 -1.9825103 -1.9825103 -1.9798850 -1.9798850 -1.9790724 -1.9790724 -1.9786716 -1.9786716 -1.9769801 -1.9769801 -1.9755170 -1.9755170 -1.9744795 -1.9744795 -1.9730682 -1.9730682 -0.1574741 -0.1574741 -0.0184701 -0.0184701 0.1979982 0.1979982 0.2360613 0.2360613 0.4280207 0.4280207 0.4476741 0.4476741 0.5334702 0.5334702 0.5638321 0.5638321 0.6186901 0.6186901 0.6685392 0.6685392 0.8007919 0.8007919 0.8846005 0.8846005 0.9070802 0.9070802 1.1009886 1.1009886 1.1388463 1.1388463 1.2231510 1.2231510 1.2386276 1.2386276 1.5908950 1.5908950 1.6117696 1.6117696 1.6670931 1.6670931 1.8279187 1.8279187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2713.839 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46476 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249301 -5.7249301 -3.2488351 -3.2488351 -3.2392625 -3.2392625 -3.2138550 -3.2138550 -1.9851948 -1.9851948 -1.9848247 -1.9848247 -1.9825106 -1.9825106 -1.9798837 -1.9798837 -1.9790727 -1.9790727 -1.9786720 -1.9786720 -1.9769800 -1.9769800 -1.9755164 -1.9755164 -1.9744795 -1.9744795 -1.9730680 -1.9730680 -0.1573578 -0.1573578 -0.0182829 -0.0182829 0.1978220 0.1978220 0.2358274 0.2358274 0.4279875 0.4279875 0.4477305 0.4477305 0.5334820 0.5334820 0.5638475 0.5638475 0.6187303 0.6187303 0.6685630 0.6685630 0.8009254 0.8009254 0.8843682 0.8843682 0.9072171 0.9072171 1.1008523 1.1008523 1.1390330 1.1390330 1.2228536 1.2228536 1.2383767 1.2383767 1.5911528 1.5911528 1.6120072 1.6120072 1.6666534 1.6666534 1.8276471 1.8276471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.46531 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249300 -5.7249300 -3.2488367 -3.2488367 -3.2392623 -3.2392623 -3.2138548 -3.2138548 -1.9851946 -1.9851946 -1.9848245 -1.9848245 -1.9825110 -1.9825110 -1.9798824 -1.9798824 -1.9790730 -1.9790730 -1.9786724 -1.9786724 -1.9769799 -1.9769799 -1.9755158 -1.9755158 -1.9744794 -1.9744794 -1.9730678 -1.9730678 -0.1572432 -0.1572432 -0.0180982 -0.0180982 0.1976484 0.1976484 0.2355966 0.2355966 0.4279549 0.4279549 0.4477862 0.4477862 0.5334936 0.5334936 0.5638627 0.5638627 0.6187700 0.6187700 0.6685865 0.6685865 0.8010579 0.8010579 0.8841385 0.8841385 0.9073521 0.9073521 1.1007182 1.1007182 1.1392184 1.1392184 1.2225592 1.2225592 1.2381294 1.2381294 1.5914101 1.5914101 1.6122418 1.6122418 1.6662172 1.6662172 1.8273788 1.8273788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4652.295 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= 0.50000 0.50000 0.46586 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249299 -5.7249299 -3.2488383 -3.2488383 -3.2392621 -3.2392621 -3.2138547 -3.2138547 -1.9851944 -1.9851944 -1.9848242 -1.9848242 -1.9825113 -1.9825113 -1.9798812 -1.9798812 -1.9790733 -1.9790733 -1.9786727 -1.9786727 -1.9769798 -1.9769798 -1.9755153 -1.9755153 -1.9744794 -1.9744794 -1.9730677 -1.9730677 -0.1571303 -0.1571303 -0.0179161 -0.0179161 0.1974774 0.1974774 0.2353691 0.2353691 0.4279228 0.4279228 0.4478411 0.4478411 0.5335050 0.5335050 0.5638776 0.5638776 0.6188091 0.6188091 0.6686097 0.6686097 0.8011891 0.8011891 0.8839114 0.8839114 0.9074850 0.9074850 1.1005864 1.1005864 1.1394026 1.1394026 1.2222677 1.2222677 1.2378857 1.2378857 1.5916668 1.5916668 1.6124734 1.6124734 1.6657844 1.6657844 1.8271139 1.8271139 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46641 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249297 -5.7249297 -3.2488395 -3.2488395 -3.2392615 -3.2392615 -3.2138536 -3.2138536 -1.9851858 -1.9851858 -1.9848092 -1.9848092 -1.9825092 -1.9825092 -1.9798703 -1.9798703 -1.9790719 -1.9790719 -1.9786558 -1.9786558 -1.9769599 -1.9769599 -1.9755118 -1.9755118 -1.9744781 -1.9744781 -1.9730357 -1.9730357 -0.1570189 -0.1570189 -0.0177365 -0.0177365 0.1973091 0.1973091 0.2351448 0.2351448 0.4278930 0.4278930 0.4478965 0.4478965 0.5335174 0.5335174 0.5638971 0.5638971 0.6188504 0.6188504 0.6686358 0.6686358 0.8013232 0.8013232 0.8836893 0.8836893 0.9076177 0.9076177 1.1004580 1.1004580 1.1395857 1.1395857 1.2219808 1.2219808 1.2376472 1.2376472 1.5919248 1.5919248 1.6127032 1.6127032 1.6653556 1.6653556 1.8268554 1.8268554 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46696 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249296 -5.7249296 -3.2488410 -3.2488410 -3.2392613 -3.2392613 -3.2138534 -3.2138534 -1.9851856 -1.9851856 -1.9848090 -1.9848090 -1.9825095 -1.9825095 -1.9798691 -1.9798691 -1.9790721 -1.9790721 -1.9786561 -1.9786561 -1.9769598 -1.9769598 -1.9755112 -1.9755112 -1.9744781 -1.9744781 -1.9730356 -1.9730356 -0.1569094 -0.1569094 -0.0175594 -0.0175594 0.1971432 0.1971432 0.2349237 0.2349237 0.4278620 0.4278620 0.4479498 0.4479498 0.5335284 0.5335284 0.5639115 0.5639115 0.6188884 0.6188884 0.6686583 0.6686583 0.8014519 0.8014519 0.8834676 0.8834676 0.9077466 0.9077466 1.1003306 1.1003306 1.1397672 1.1397672 1.2216954 1.2216954 1.2374106 1.2374106 1.5921801 1.5921801 1.6129286 1.6129286 1.6649299 1.6649299 1.8265974 1.8265974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46751 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249295 -5.7249295 -3.2488425 -3.2488425 -3.2392612 -3.2392612 -3.2138533 -3.2138533 -1.9851855 -1.9851855 -1.9848088 -1.9848088 -1.9825098 -1.9825098 -1.9798679 -1.9798679 -1.9790724 -1.9790724 -1.9786564 -1.9786564 -1.9769597 -1.9769597 -1.9755107 -1.9755107 -1.9744780 -1.9744780 -1.9730355 -1.9730355 -0.1568015 -0.1568015 -0.0173849 -0.0173849 0.1969799 0.1969799 0.2347058 0.2347058 0.4278314 0.4278314 0.4480023 0.4480023 0.5335393 0.5335393 0.5639257 0.5639257 0.6189259 0.6189259 0.6686804 0.6686804 0.8015793 0.8015793 0.8832485 0.8832485 0.9078735 0.9078735 1.1002054 1.1002054 1.1399473 1.1399473 1.2214131 1.2214131 1.2371777 1.2371777 1.5924346 1.5924346 1.6131510 1.6131510 1.6645079 1.6645079 1.8263430 1.8263430 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46806 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249294 -5.7249294 -3.2488440 -3.2488440 -3.2392610 -3.2392610 -3.2138532 -3.2138532 -1.9851853 -1.9851853 -1.9848086 -1.9848086 -1.9825101 -1.9825101 -1.9798668 -1.9798668 -1.9790726 -1.9790726 -1.9786568 -1.9786568 -1.9769596 -1.9769596 -1.9755102 -1.9755102 -1.9744779 -1.9744779 -1.9730354 -1.9730354 -0.1566954 -0.1566954 -0.0172131 -0.0172131 0.1968192 0.1968192 0.2344912 0.2344912 0.4278014 0.4278014 0.4480540 0.4480540 0.5335499 0.5335499 0.5639396 0.5639396 0.6189628 0.6189628 0.6687023 0.6687023 0.8017054 0.8017054 0.8830323 0.8830323 0.9079984 0.9079984 1.1000824 1.1000824 1.1401260 1.1401260 1.2211340 1.2211340 1.2369485 1.2369485 1.5926882 1.5926882 1.6133702 1.6133702 1.6640896 1.6640896 1.8260922 1.8260922 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46861 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249293 -5.7249293 -3.2488454 -3.2488454 -3.2392609 -3.2392609 -3.2138530 -3.2138530 -1.9851851 -1.9851851 -1.9848084 -1.9848084 -1.9825104 -1.9825104 -1.9798657 -1.9798657 -1.9790729 -1.9790729 -1.9786571 -1.9786571 -1.9769595 -1.9769595 -1.9755096 -1.9755096 -1.9744779 -1.9744779 -1.9730353 -1.9730353 -0.1565909 -0.1565909 -0.0170438 -0.0170438 0.1966612 0.1966612 0.2342799 0.2342799 0.4277719 0.4277719 0.4481050 0.4481050 0.5335604 0.5335604 0.5639532 0.5639532 0.6189992 0.6189992 0.6687237 0.6687237 0.8018301 0.8018301 0.8828188 0.8828188 0.9081213 0.9081213 1.0999616 1.0999616 1.1403031 1.1403031 1.2208582 1.2208582 1.2367229 1.2367229 1.5929409 1.5929409 1.6135862 1.6135862 1.6636751 1.6636751 1.8258450 1.8258450 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46916 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249292 -5.7249292 -3.2488468 -3.2488468 -3.2392607 -3.2392607 -3.2138529 -3.2138529 -1.9851849 -1.9851849 -1.9848082 -1.9848082 -1.9825107 -1.9825107 -1.9798645 -1.9798645 -1.9790731 -1.9790731 -1.9786574 -1.9786574 -1.9769594 -1.9769594 -1.9755091 -1.9755091 -1.9744778 -1.9744778 -1.9730352 -1.9730352 -0.1564881 -0.1564881 -0.0168771 -0.0168771 0.1965057 0.1965057 0.2340719 0.2340719 0.4277429 0.4277429 0.4481551 0.4481551 0.5335707 0.5335707 0.5639667 0.5639667 0.6190350 0.6190350 0.6687449 0.6687449 0.8019534 0.8019534 0.8826082 0.8826082 0.9082422 0.9082422 1.0998431 1.0998431 1.1404786 1.1404786 1.2205856 1.2205856 1.2365009 1.2365009 1.5931925 1.5931925 1.6137991 1.6137991 1.6632646 1.6632646 1.8256013 1.8256013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46971 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249290 -5.7249290 -3.2488482 -3.2488482 -3.2392606 -3.2392606 -3.2138528 -3.2138528 -1.9851847 -1.9851847 -1.9848080 -1.9848080 -1.9825110 -1.9825110 -1.9798635 -1.9798635 -1.9790733 -1.9790733 -1.9786577 -1.9786577 -1.9769593 -1.9769593 -1.9755086 -1.9755086 -1.9744778 -1.9744778 -1.9730350 -1.9730350 -0.1563871 -0.1563871 -0.0167131 -0.0167131 0.1963529 0.1963529 0.2338672 0.2338672 0.4277144 0.4277144 0.4482043 0.4482043 0.5335808 0.5335808 0.5639799 0.5639799 0.6190703 0.6190703 0.6687657 0.6687657 0.8020753 0.8020753 0.8824005 0.8824005 0.9083610 0.9083610 1.0997267 1.0997267 1.1406526 1.1406526 1.2203164 1.2203164 1.2362826 1.2362826 1.5934429 1.5934429 1.6140088 1.6140088 1.6628580 1.6628580 1.8253614 1.8253614 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 70 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)) : 0.160 2666.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47026 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249289 -5.7249289 -3.2488496 -3.2488496 -3.2392604 -3.2392604 -3.2138526 -3.2138526 -1.9851846 -1.9851846 -1.9848078 -1.9848078 -1.9825113 -1.9825113 -1.9798624 -1.9798624 -1.9790736 -1.9790736 -1.9786580 -1.9786580 -1.9769592 -1.9769592 -1.9755081 -1.9755081 -1.9744777 -1.9744777 -1.9730349 -1.9730349 -0.1562877 -0.1562877 -0.0165518 -0.0165518 0.1962027 0.1962027 0.2336658 0.2336658 0.4276864 0.4276864 0.4482528 0.4482528 0.5335907 0.5335907 0.5639928 0.5639928 0.6191049 0.6191049 0.6687861 0.6687861 0.8021958 0.8021958 0.8821957 0.8821957 0.9084778 0.9084778 1.0996125 1.0996125 1.1408248 1.1408248 1.2200505 1.2200505 1.2360680 1.2360680 1.5936922 1.5936922 1.6142152 1.6142152 1.6624555 1.6624555 1.8251251 1.8251251 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47081 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249288 -5.7249288 -3.2488509 -3.2488509 -3.2392603 -3.2392603 -3.2138525 -3.2138525 -1.9851844 -1.9851844 -1.9848076 -1.9848076 -1.9825116 -1.9825116 -1.9798613 -1.9798613 -1.9790738 -1.9790738 -1.9786583 -1.9786583 -1.9769591 -1.9769591 -1.9755077 -1.9755077 -1.9744777 -1.9744777 -1.9730348 -1.9730348 -0.1561901 -0.1561901 -0.0163931 -0.0163931 0.1960551 0.1960551 0.2334678 0.2334678 0.4276589 0.4276589 0.4483005 0.4483005 0.5336004 0.5336004 0.5640055 0.5640055 0.6191390 0.6191390 0.6688062 0.6688062 0.8023147 0.8023147 0.8819938 0.8819938 0.9085925 0.9085925 1.0995005 1.0995005 1.1409953 1.1409953 1.2197882 1.2197882 1.2358572 1.2358572 1.5939401 1.5939401 1.6144184 1.6144184 1.6620571 1.6620571 1.8248925 1.8248925 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47137 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249287 -5.7249287 -3.2488523 -3.2488523 -3.2392601 -3.2392601 -3.2138524 -3.2138524 -1.9851842 -1.9851842 -1.9848074 -1.9848074 -1.9825119 -1.9825119 -1.9798603 -1.9798603 -1.9790740 -1.9790740 -1.9786586 -1.9786586 -1.9769590 -1.9769590 -1.9755072 -1.9755072 -1.9744776 -1.9744776 -1.9730347 -1.9730347 -0.1560942 -0.1560942 -0.0162370 -0.0162370 0.1959102 0.1959102 0.2332732 0.2332732 0.4276320 0.4276320 0.4483473 0.4483473 0.5336099 0.5336099 0.5640179 0.5640179 0.6191726 0.6191726 0.6688260 0.6688260 0.8024322 0.8024322 0.8817949 0.8817949 0.9087052 0.9087052 1.0993906 1.0993906 1.1411640 1.1411640 1.2195293 1.2195293 1.2356500 1.2356500 1.5941867 1.5941867 1.6146182 1.6146182 1.6616630 1.6616630 1.8246637 1.8246637 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47192 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249286 -5.7249286 -3.2488536 -3.2488536 -3.2392600 -3.2392600 -3.2138523 -3.2138523 -1.9851841 -1.9851841 -1.9848072 -1.9848072 -1.9825121 -1.9825121 -1.9798593 -1.9798593 -1.9790742 -1.9790742 -1.9786589 -1.9786589 -1.9769589 -1.9769589 -1.9755067 -1.9755067 -1.9744776 -1.9744776 -1.9730346 -1.9730346 -0.1560001 -0.1560001 -0.0160837 -0.0160837 0.1957679 0.1957679 0.2330820 0.2330820 0.4276056 0.4276056 0.4483933 0.4483933 0.5336193 0.5336193 0.5640301 0.5640301 0.6192055 0.6192055 0.6688454 0.6688454 0.8025481 0.8025481 0.8815990 0.8815990 0.9088159 0.9088159 1.0992830 1.0992830 1.1413308 1.1413308 1.2192740 1.2192740 1.2354465 1.2354465 1.5944317 1.5944317 1.6148148 1.6148148 1.6612732 1.6612732 1.8244386 1.8244386 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) : 0.1 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 15 684 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47247 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249285 -5.7249285 -3.2488548 -3.2488548 -3.2392598 -3.2392598 -3.2138522 -3.2138522 -1.9851839 -1.9851839 -1.9848070 -1.9848070 -1.9825124 -1.9825124 -1.9798583 -1.9798583 -1.9790744 -1.9790744 -1.9786592 -1.9786592 -1.9769588 -1.9769588 -1.9755062 -1.9755062 -1.9744775 -1.9744775 -1.9730345 -1.9730345 -0.1559076 -0.1559076 -0.0159331 -0.0159331 0.1956283 0.1956283 0.2328942 0.2328942 0.4275797 0.4275797 0.4484384 0.4484384 0.5336284 0.5336284 0.5640421 0.5640421 0.6192379 0.6192379 0.6688644 0.6688644 0.8026624 0.8026624 0.8814061 0.8814061 0.9089244 0.9089244 1.0991775 1.0991775 1.1414958 1.1414958 1.2190224 1.2190224 1.2352468 1.2352468 1.5946752 1.5946752 1.6150080 1.6150080 1.6608879 1.6608879 1.8242174 1.8242174 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47302 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249284 -5.7249284 -3.2488561 -3.2488561 -3.2392597 -3.2392597 -3.2138521 -3.2138521 -1.9851837 -1.9851837 -1.9848068 -1.9848068 -1.9825126 -1.9825126 -1.9798573 -1.9798573 -1.9790746 -1.9790746 -1.9786595 -1.9786595 -1.9769587 -1.9769587 -1.9755058 -1.9755058 -1.9744775 -1.9744775 -1.9730343 -1.9730343 -0.1558170 -0.1558170 -0.0157852 -0.0157852 0.1954913 0.1954913 0.2327098 0.2327098 0.4275543 0.4275543 0.4484828 0.4484828 0.5336374 0.5336374 0.5640538 0.5640538 0.6192696 0.6192696 0.6688831 0.6688831 0.8027751 0.8027751 0.8812164 0.8812164 0.9090309 0.9090309 1.0990742 1.0990742 1.1416587 1.1416587 1.2187744 1.2187744 1.2350508 1.2350508 1.5949170 1.5949170 1.6151979 1.6151979 1.6605070 1.6605070 1.8240000 1.8240000 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47357 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249283 -5.7249283 -3.2488573 -3.2488573 -3.2392596 -3.2392596 -3.2138519 -3.2138519 -1.9851836 -1.9851836 -1.9848066 -1.9848066 -1.9825129 -1.9825129 -1.9798564 -1.9798564 -1.9790748 -1.9790748 -1.9786597 -1.9786597 -1.9769586 -1.9769586 -1.9755054 -1.9755054 -1.9744774 -1.9744774 -1.9730342 -1.9730342 -0.1557280 -0.1557280 -0.0156401 -0.0156401 0.1953570 0.1953570 0.2325288 0.2325288 0.4275294 0.4275294 0.4485263 0.4485263 0.5336462 0.5336462 0.5640652 0.5640652 0.6193008 0.6193008 0.6689015 0.6689015 0.8028862 0.8028862 0.8810298 0.8810298 0.9091354 0.9091354 1.0989731 1.0989731 1.1418197 1.1418197 1.2185302 1.2185302 1.2348586 1.2348586 1.5951570 1.5951570 1.6153843 1.6153843 1.6601308 1.6601308 1.8237865 1.8237865 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47412 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249282 -5.7249282 -3.2488585 -3.2488585 -3.2392594 -3.2392594 -3.2138518 -3.2138518 -1.9851834 -1.9851834 -1.9848064 -1.9848064 -1.9825131 -1.9825131 -1.9798555 -1.9798555 -1.9790750 -1.9790750 -1.9786600 -1.9786600 -1.9769585 -1.9769585 -1.9755049 -1.9755049 -1.9744774 -1.9744774 -1.9730341 -1.9730341 -0.1556409 -0.1556409 -0.0154977 -0.0154977 0.1952254 0.1952254 0.2323513 0.2323513 0.4275051 0.4275051 0.4485689 0.4485689 0.5336548 0.5336548 0.5640764 0.5640764 0.6193314 0.6193314 0.6689195 0.6689195 0.8029956 0.8029956 0.8808463 0.8808463 0.9092377 0.9092377 1.0988741 1.0988741 1.1419785 1.1419785 1.2182897 1.2182897 1.2346702 1.2346702 1.5953951 1.5953951 1.6155674 1.6155674 1.6597594 1.6597594 1.8235768 1.8235768 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47467 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249281 -3.2488597 -3.2488597 -3.2392593 -3.2392593 -3.2138517 -3.2138517 -1.9851833 -1.9851833 -1.9848063 -1.9848063 -1.9825133 -1.9825133 -1.9798545 -1.9798545 -1.9790752 -1.9790752 -1.9786602 -1.9786602 -1.9769585 -1.9769585 -1.9755045 -1.9755045 -1.9744773 -1.9744773 -1.9730340 -1.9730340 -0.1555554 -0.1555554 -0.0153581 -0.0153581 0.1950965 0.1950965 0.2321773 0.2321773 0.4274813 0.4274813 0.4486107 0.4486107 0.5336632 0.5336632 0.5640874 0.5640874 0.6193614 0.6193614 0.6689371 0.6689371 0.8031033 0.8031033 0.8806661 0.8806661 0.9093380 0.9093380 1.0987773 1.0987773 1.1421352 1.1421352 1.2180532 1.2180532 1.2344856 1.2344856 1.5956312 1.5956312 1.6157470 1.6157470 1.6593927 1.6593927 1.8233711 1.8233711 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 70 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)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47522 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249281 -3.2488608 -3.2488608 -3.2392592 -3.2392592 -3.2138516 -3.2138516 -1.9851832 -1.9851832 -1.9848061 -1.9848061 -1.9825135 -1.9825135 -1.9798536 -1.9798536 -1.9790753 -1.9790753 -1.9786605 -1.9786605 -1.9769584 -1.9769584 -1.9755041 -1.9755041 -1.9744773 -1.9744773 -1.9730339 -1.9730339 -0.1554718 -0.1554718 -0.0152213 -0.0152213 0.1949702 0.1949702 0.2320068 0.2320068 0.4274579 0.4274579 0.4486516 0.4486516 0.5336714 0.5336714 0.5640981 0.5640981 0.6193908 0.6193908 0.6689544 0.6689544 0.8032093 0.8032093 0.8804891 0.8804891 0.9094362 0.9094362 1.0986826 1.0986826 1.1422897 1.1422897 1.2178205 1.2178205 1.2343047 1.2343047 1.5958651 1.5958651 1.6159231 1.6159231 1.6590311 1.6590311 1.8231694 1.8231694 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47577 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249280 -5.7249280 -3.2488619 -3.2488619 -3.2392591 -3.2392591 -3.2138515 -3.2138515 -1.9851830 -1.9851830 -1.9848059 -1.9848059 -1.9825137 -1.9825137 -1.9798528 -1.9798528 -1.9790755 -1.9790755 -1.9786607 -1.9786607 -1.9769583 -1.9769583 -1.9755037 -1.9755037 -1.9744772 -1.9744772 -1.9730338 -1.9730338 -0.1553899 -0.1553899 -0.0150873 -0.0150873 0.1948466 0.1948466 0.2318397 0.2318397 0.4274351 0.4274351 0.4486917 0.4486917 0.5336794 0.5336794 0.5641086 0.5641086 0.6194196 0.6194196 0.6689713 0.6689713 0.8033135 0.8033135 0.8803153 0.8803153 0.9095323 0.9095323 1.0985901 1.0985901 1.1424420 1.1424420 1.2175918 1.2175918 1.2341276 1.2341276 1.5960969 1.5960969 1.6160958 1.6160958 1.6586744 1.6586744 1.8229716 1.8229716 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 70 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)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47632 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249279 -5.7249279 -3.2488630 -3.2488630 -3.2392589 -3.2392589 -3.2138514 -3.2138514 -1.9851829 -1.9851829 -1.9848057 -1.9848057 -1.9825140 -1.9825140 -1.9798519 -1.9798519 -1.9790757 -1.9790757 -1.9786610 -1.9786610 -1.9769582 -1.9769582 -1.9755032 -1.9755032 -1.9744771 -1.9744771 -1.9730337 -1.9730337 -0.1553098 -0.1553098 -0.0149560 -0.0149560 0.1947257 0.1947257 0.2316762 0.2316762 0.4274128 0.4274128 0.4487310 0.4487310 0.5336873 0.5336873 0.5641189 0.5641189 0.6194478 0.6194478 0.6689879 0.6689879 0.8034158 0.8034158 0.8801449 0.8801449 0.9096263 0.9096263 1.0984997 1.0984997 1.1425919 1.1425919 1.2173672 1.2173672 1.2339544 1.2339544 1.5963263 1.5963263 1.6162650 1.6162650 1.6583230 1.6583230 1.8227779 1.8227779 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47687 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249278 -5.7249278 -3.2488641 -3.2488641 -3.2392588 -3.2392588 -3.2138513 -3.2138513 -1.9851828 -1.9851828 -1.9848056 -1.9848056 -1.9825142 -1.9825142 -1.9798511 -1.9798511 -1.9790758 -1.9790758 -1.9786612 -1.9786612 -1.9769581 -1.9769581 -1.9755029 -1.9755029 -1.9744771 -1.9744771 -1.9730335 -1.9730335 -0.1552314 -0.1552314 -0.0148276 -0.0148276 0.1946075 0.1946075 0.2315163 0.2315163 0.4273911 0.4273911 0.4487693 0.4487693 0.5336950 0.5336950 0.5641289 0.5641289 0.6194754 0.6194754 0.6690041 0.6690041 0.8035164 0.8035164 0.8799778 0.8799778 0.9097182 0.9097182 1.0984115 1.0984115 1.1427395 1.1427395 1.2171467 1.2171467 1.2337850 1.2337850 1.5965533 1.5965533 1.6164306 1.6164306 1.6579768 1.6579768 1.8225882 1.8225882 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47742 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249277 -3.2488651 -3.2488651 -3.2392587 -3.2392587 -3.2138512 -3.2138512 -1.9851826 -1.9851826 -1.9848054 -1.9848054 -1.9825143 -1.9825143 -1.9798503 -1.9798503 -1.9790760 -1.9790760 -1.9786614 -1.9786614 -1.9769580 -1.9769580 -1.9755025 -1.9755025 -1.9744770 -1.9744770 -1.9730334 -1.9730334 -0.1551549 -0.1551549 -0.0147021 -0.0147021 0.1944921 0.1944921 0.2313599 0.2313599 0.4273698 0.4273698 0.4488068 0.4488068 0.5337024 0.5337024 0.5641386 0.5641386 0.6195023 0.6195023 0.6690199 0.6690199 0.8036151 0.8036151 0.8798140 0.8798140 0.9098079 0.9098079 1.0983253 1.0983253 1.1428846 1.1428846 1.2169303 1.2169303 1.2336194 1.2336194 1.5967777 1.5967777 1.6165926 1.6165926 1.6576360 1.6576360 1.8224026 1.8224026 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47797 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249276 -5.7249276 -3.2488659 -3.2488659 -3.2392580 -3.2392580 -3.2138505 -3.2138505 -1.9851769 -1.9851769 -1.9847940 -1.9847940 -1.9825128 -1.9825128 -1.9798432 -1.9798432 -1.9790754 -1.9790754 -1.9786454 -1.9786454 -1.9769548 -1.9769548 -1.9755019 -1.9755019 -1.9744766 -1.9744766 -1.9729904 -1.9729904 -0.1550800 -0.1550800 -0.0145792 -0.0145792 0.1943794 0.1943794 0.2312072 0.2312072 0.4273510 0.4273510 0.4488439 0.4488439 0.5337128 0.5337128 0.5641555 0.5641555 0.6195297 0.6195297 0.6690361 0.6690361 0.8037140 0.8037140 0.8796539 0.8796539 0.9098965 0.9098965 1.0982426 1.0982426 1.1430277 1.1430277 1.2167181 1.2167181 1.2334581 1.2334581 1.5969996 1.5969996 1.6167521 1.6167521 1.6573022 1.6573022 1.8222223 1.8222223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3930.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47852 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249275 -3.2488669 -3.2488669 -3.2392579 -3.2392579 -3.2138504 -3.2138504 -1.9851768 -1.9851768 -1.9847938 -1.9847938 -1.9825130 -1.9825130 -1.9798424 -1.9798424 -1.9790756 -1.9790756 -1.9786456 -1.9786456 -1.9769547 -1.9769547 -1.9755015 -1.9755015 -1.9744765 -1.9744765 -1.9729903 -1.9729903 -0.1550071 -0.1550071 -0.0144593 -0.0144593 0.1942693 0.1942693 0.2310579 0.2310579 0.4273307 0.4273307 0.4488796 0.4488796 0.5337199 0.5337199 0.5641648 0.5641648 0.6195554 0.6195554 0.6690512 0.6690512 0.8038089 0.8038089 0.8794970 0.8794970 0.9099821 0.9099821 1.0981608 1.0981608 1.1431677 1.1431677 1.2165102 1.2165102 1.2333002 1.2333002 1.5972185 1.5972185 1.6169070 1.6169070 1.6569727 1.6569727 1.8220449 1.8220449 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 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= 0.50000 0.50000 0.47907 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249274 -5.7249274 -3.2488678 -3.2488678 -3.2392578 -3.2392578 -3.2138504 -3.2138504 -1.9851766 -1.9851766 -1.9847937 -1.9847937 -1.9825132 -1.9825132 -1.9798417 -1.9798417 -1.9790757 -1.9790757 -1.9786458 -1.9786458 -1.9769546 -1.9769546 -1.9755012 -1.9755012 -1.9744765 -1.9744765 -1.9729903 -1.9729903 -0.1549359 -0.1549359 -0.0143423 -0.0143423 0.1941620 0.1941620 0.2309122 0.2309122 0.4273110 0.4273110 0.4489146 0.4489146 0.5337268 0.5337268 0.5641738 0.5641738 0.6195805 0.6195805 0.6690659 0.6690659 0.8039018 0.8039018 0.8793436 0.8793436 0.9100656 0.9100656 1.0980811 1.0980811 1.1433052 1.1433052 1.2163067 1.2163067 1.2331462 1.2331462 1.5974343 1.5974343 1.6170582 1.6170582 1.6566489 1.6566489 1.8218716 1.8218716 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47963 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249273 -3.2488688 -3.2488688 -3.2392577 -3.2392577 -3.2138503 -3.2138503 -1.9851765 -1.9851765 -1.9847935 -1.9847935 -1.9825133 -1.9825133 -1.9798410 -1.9798410 -1.9790758 -1.9790758 -1.9786460 -1.9786460 -1.9769545 -1.9769545 -1.9755008 -1.9755008 -1.9744764 -1.9744764 -1.9729903 -1.9729903 -0.1548665 -0.1548665 -0.0142282 -0.0142282 0.1940574 0.1940574 0.2307702 0.2307702 0.4272918 0.4272918 0.4489486 0.4489486 0.5337336 0.5337336 0.5641826 0.5641826 0.6196050 0.6196050 0.6690803 0.6690803 0.8039927 0.8039927 0.8791937 0.8791937 0.9101469 0.9101469 1.0980035 1.0980035 1.1434399 1.1434399 1.2161075 1.2161075 1.2329961 1.2329961 1.5976471 1.5976471 1.6172058 1.6172058 1.6563310 1.6563310 1.8217025 1.8217025 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 70 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)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48018 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249273 -3.2488697 -3.2488697 -3.2392576 -3.2392576 -3.2138502 -3.2138502 -1.9851764 -1.9851764 -1.9847934 -1.9847934 -1.9825135 -1.9825135 -1.9798403 -1.9798403 -1.9790759 -1.9790759 -1.9786462 -1.9786462 -1.9769544 -1.9769544 -1.9755005 -1.9755005 -1.9744764 -1.9744764 -1.9729903 -1.9729903 -0.1547989 -0.1547989 -0.0141170 -0.0141170 0.1939555 0.1939555 0.2306317 0.2306317 0.4272731 0.4272731 0.4489817 0.4489817 0.5337402 0.5337402 0.5641912 0.5641912 0.6196289 0.6196289 0.6690943 0.6690943 0.8040817 0.8040817 0.8790474 0.8790474 0.9102261 0.9102261 1.0979280 1.0979280 1.1435720 1.1435720 1.2159128 1.2159128 1.2328498 1.2328498 1.5978567 1.5978567 1.6173498 1.6173498 1.6560191 1.6560191 1.8215376 1.8215376 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 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= 0.50000 0.50000 0.48073 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249272 -3.2488706 -3.2488706 -3.2392575 -3.2392575 -3.2138501 -3.2138501 -1.9851762 -1.9851762 -1.9847932 -1.9847932 -1.9825136 -1.9825136 -1.9798396 -1.9798396 -1.9790761 -1.9790761 -1.9786464 -1.9786464 -1.9769544 -1.9769544 -1.9755001 -1.9755001 -1.9744763 -1.9744763 -1.9729902 -1.9729902 -0.1547331 -0.1547331 -0.0140087 -0.0140087 0.1938564 0.1938564 0.2304969 0.2304969 0.4272550 0.4272550 0.4490140 0.4490140 0.5337465 0.5337465 0.5641995 0.5641995 0.6196521 0.6196521 0.6691079 0.6691079 0.8041686 0.8041686 0.8789046 0.8789046 0.9103032 0.9103032 1.0978546 1.0978546 1.1437012 1.1437012 1.2157225 1.2157225 1.2327075 1.2327075 1.5980629 1.5980629 1.6174900 1.6174900 1.6557134 1.6557134 1.8213769 1.8213769 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48128 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249271 -3.2488715 -3.2488715 -3.2392574 -3.2392574 -3.2138500 -3.2138500 -1.9851761 -1.9851761 -1.9847931 -1.9847931 -1.9825138 -1.9825138 -1.9798389 -1.9798389 -1.9790762 -1.9790762 -1.9786465 -1.9786465 -1.9769543 -1.9769543 -1.9754998 -1.9754998 -1.9744763 -1.9744763 -1.9729902 -1.9729902 -0.1546691 -0.1546691 -0.0139034 -0.0139034 0.1937600 0.1937600 0.2303658 0.2303658 0.4272373 0.4272373 0.4490454 0.4490454 0.5337528 0.5337528 0.5642076 0.5642076 0.6196748 0.6196748 0.6691212 0.6691212 0.8042534 0.8042534 0.8787654 0.8787654 0.9103782 0.9103782 1.0977834 1.0977834 1.1438276 1.1438276 1.2155369 1.2155369 1.2325690 1.2325690 1.5982656 1.5982656 1.6176266 1.6176266 1.6554141 1.6554141 1.8212205 1.8212205 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48183 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249271 -3.2488723 -3.2488723 -3.2392573 -3.2392573 -3.2138499 -3.2138499 -1.9851760 -1.9851760 -1.9847930 -1.9847930 -1.9825139 -1.9825139 -1.9798383 -1.9798383 -1.9790763 -1.9790763 -1.9786467 -1.9786467 -1.9769542 -1.9769542 -1.9754995 -1.9754995 -1.9744762 -1.9744762 -1.9729902 -1.9729902 -0.1546069 -0.1546069 -0.0138009 -0.0138009 0.1936663 0.1936663 0.2302383 0.2302383 0.4272202 0.4272202 0.4490759 0.4490759 0.5337588 0.5337588 0.5642154 0.5642154 0.6196967 0.6196967 0.6691340 0.6691340 0.8043361 0.8043361 0.8786299 0.8786299 0.9104510 0.9104510 1.0977142 1.0977142 1.1439511 1.1439511 1.2153559 1.2153559 1.2324345 1.2324345 1.5984647 1.5984647 1.6177594 1.6177594 1.6551212 1.6551212 1.8210683 1.8210683 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48238 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249270 -3.2488731 -3.2488731 -3.2392572 -3.2392572 -3.2138499 -3.2138499 -1.9851758 -1.9851758 -1.9847929 -1.9847929 -1.9825141 -1.9825141 -1.9798377 -1.9798377 -1.9790764 -1.9790764 -1.9786469 -1.9786469 -1.9769541 -1.9769541 -1.9754992 -1.9754992 -1.9744761 -1.9744761 -1.9729902 -1.9729902 -0.1545466 -0.1545466 -0.0137014 -0.0137014 0.1935754 0.1935754 0.2301144 0.2301144 0.4272035 0.4272035 0.4491056 0.4491056 0.5337646 0.5337646 0.5642230 0.5642230 0.6197181 0.6197181 0.6691466 0.6691466 0.8044167 0.8044167 0.8784981 0.8784981 0.9105217 0.9105217 1.0976472 1.0976472 1.1440716 1.1440716 1.2151795 1.2151795 1.2323039 1.2323039 1.5986600 1.5986600 1.6178885 1.6178885 1.6548349 1.6548349 1.8209204 1.8209204 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 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= 0.50000 0.50000 0.48293 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249269 -3.2488739 -3.2488739 -3.2392571 -3.2392571 -3.2138498 -3.2138498 -1.9851757 -1.9851757 -1.9847927 -1.9847927 -1.9825142 -1.9825142 -1.9798371 -1.9798371 -1.9790765 -1.9790765 -1.9786470 -1.9786470 -1.9769541 -1.9769541 -1.9754989 -1.9754989 -1.9744761 -1.9744761 -1.9729901 -1.9729901 -0.1544881 -0.1544881 -0.0136049 -0.0136049 0.1934873 0.1934873 0.2299943 0.2299943 0.4271874 0.4271874 0.4491343 0.4491343 0.5337703 0.5337703 0.5642304 0.5642304 0.6197388 0.6197388 0.6691587 0.6691587 0.8044951 0.8044951 0.8783699 0.8783699 0.9105902 0.9105902 1.0975823 1.0975823 1.1441891 1.1441891 1.2150079 1.2150079 1.2321772 1.2321772 1.5988514 1.5988514 1.6180138 1.6180138 1.6545553 1.6545553 1.8207769 1.8207769 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 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= 0.50000 0.50000 0.48348 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249269 -3.2488747 -3.2488747 -3.2392570 -3.2392570 -3.2138497 -3.2138497 -1.9851756 -1.9851756 -1.9847926 -1.9847926 -1.9825143 -1.9825143 -1.9798365 -1.9798365 -1.9790765 -1.9790765 -1.9786472 -1.9786472 -1.9769540 -1.9769540 -1.9754986 -1.9754986 -1.9744760 -1.9744760 -1.9729901 -1.9729901 -0.1544314 -0.1544314 -0.0135113 -0.0135113 0.1934019 0.1934019 0.2298779 0.2298779 0.4271718 0.4271718 0.4491622 0.4491622 0.5337758 0.5337758 0.5642375 0.5642375 0.6197589 0.6197589 0.6691704 0.6691704 0.8045713 0.8045713 0.8782455 0.8782455 0.9106566 0.9106566 1.0975194 1.0975194 1.1443035 1.1443035 1.2148411 1.2148411 1.2320545 1.2320545 1.5990387 1.5990387 1.6181354 1.6181354 1.6542826 1.6542826 1.8206376 1.8206376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48403 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488754 -3.2488754 -3.2392569 -3.2392569 -3.2138497 -3.2138497 -1.9851755 -1.9851755 -1.9847925 -1.9847925 -1.9825144 -1.9825144 -1.9798359 -1.9798359 -1.9790766 -1.9790766 -1.9786473 -1.9786473 -1.9769539 -1.9769539 -1.9754983 -1.9754983 -1.9744760 -1.9744760 -1.9729901 -1.9729901 -0.1543765 -0.1543765 -0.0134206 -0.0134206 0.1933193 0.1933193 0.2297651 0.2297651 0.4271567 0.4271567 0.4491891 0.4491891 0.5337811 0.5337811 0.5642444 0.5642444 0.6197783 0.6197783 0.6691818 0.6691818 0.8046454 0.8046454 0.8781249 0.8781249 0.9107209 0.9107209 1.0974587 1.0974587 1.1444147 1.1444147 1.2146792 1.2146792 1.2319357 1.2319357 1.5992218 1.5992218 1.6182531 1.6182531 1.6540169 1.6540169 1.8205028 1.8205028 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48458 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249268 -3.2488761 -3.2488761 -3.2392569 -3.2392569 -3.2138496 -3.2138496 -1.9851754 -1.9851754 -1.9847924 -1.9847924 -1.9825145 -1.9825145 -1.9798354 -1.9798354 -1.9790767 -1.9790767 -1.9786474 -1.9786474 -1.9769538 -1.9769538 -1.9754980 -1.9754980 -1.9744759 -1.9744759 -1.9729901 -1.9729901 -0.1543234 -0.1543234 -0.0133330 -0.0133330 0.1932394 0.1932394 0.2296561 0.2296561 0.4271421 0.4271421 0.4492152 0.4492152 0.5337862 0.5337862 0.5642511 0.5642511 0.6197971 0.6197971 0.6691928 0.6691928 0.8047172 0.8047172 0.8780080 0.8780080 0.9107830 0.9107830 1.0974000 1.0974000 1.1445228 1.1445228 1.2145222 1.2145222 1.2318209 1.2318209 1.5994005 1.5994005 1.6183670 1.6183670 1.6537584 1.6537584 1.8203722 1.8203722 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 70 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)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48513 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488768 -3.2488768 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851753 -1.9851753 -1.9847923 -1.9847923 -1.9825146 -1.9825146 -1.9798348 -1.9798348 -1.9790768 -1.9790768 -1.9786476 -1.9786476 -1.9769538 -1.9769538 -1.9754977 -1.9754977 -1.9744759 -1.9744759 -1.9729900 -1.9729900 -0.1542722 -0.1542722 -0.0132483 -0.0132483 0.1931623 0.1931623 0.2295508 0.2295508 0.4271281 0.4271281 0.4492404 0.4492404 0.5337911 0.5337911 0.5642575 0.5642575 0.6198153 0.6198153 0.6692035 0.6692035 0.8047867 0.8047867 0.8778950 0.8778950 0.9108429 0.9108429 1.0973434 1.0973434 1.1446276 1.1446276 1.2143701 1.2143701 1.2317100 1.2317100 1.5995747 1.5995747 1.6184771 1.6184771 1.6535072 1.6535072 1.8202461 1.8202461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48568 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249267 -3.2488779 -3.2488779 -3.2392570 -3.2392570 -3.2138496 -3.2138496 -1.9851990 -1.9851990 -1.9847925 -1.9847925 -1.9825533 -1.9825533 -1.9798385 -1.9798385 -1.9790927 -1.9790927 -1.9786482 -1.9786482 -1.9769555 -1.9769555 -1.9755183 -1.9755183 -1.9744759 -1.9744759 -1.9729950 -1.9729950 -0.1542229 -0.1542229 -0.0131667 -0.0131667 0.1930879 0.1930879 0.2294493 0.2294493 0.4271113 0.4271113 0.4492641 0.4492641 0.5337945 0.5337945 0.5642617 0.5642617 0.6198309 0.6198309 0.6692119 0.6692119 0.8048529 0.8048529 0.8777848 0.8777848 0.9108975 0.9108975 1.0972888 1.0972888 1.1447288 1.1447288 1.2142228 1.2142228 1.2316019 1.2316019 1.5997433 1.5997433 1.6185812 1.6185812 1.6532625 1.6532625 1.8201035 1.8201035 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48623 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488785 -3.2488785 -3.2392569 -3.2392569 -3.2138496 -3.2138496 -1.9851989 -1.9851989 -1.9847924 -1.9847924 -1.9825534 -1.9825534 -1.9798380 -1.9798380 -1.9790928 -1.9790928 -1.9786483 -1.9786483 -1.9769554 -1.9769554 -1.9755181 -1.9755181 -1.9744759 -1.9744759 -1.9729950 -1.9729950 -0.1541754 -0.1541754 -0.0130881 -0.0130881 0.1930163 0.1930163 0.2293514 0.2293514 0.4270983 0.4270983 0.4492874 0.4492874 0.5337991 0.5337991 0.5642676 0.5642676 0.6198477 0.6198477 0.6692218 0.6692218 0.8049178 0.8049178 0.8776795 0.8776795 0.9109532 0.9109532 1.0972364 1.0972364 1.1448270 1.1448270 1.2140808 1.2140808 1.2314990 1.2314990 1.5999080 1.5999080 1.6186835 1.6186835 1.6530264 1.6530264 1.8199862 1.8199862 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48678 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249266 -3.2488791 -3.2488791 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851988 -1.9851988 -1.9847923 -1.9847923 -1.9825536 -1.9825536 -1.9798376 -1.9798376 -1.9790929 -1.9790929 -1.9786484 -1.9786484 -1.9769553 -1.9769553 -1.9755179 -1.9755179 -1.9744758 -1.9744758 -1.9729950 -1.9729950 -0.1541297 -0.1541297 -0.0130125 -0.0130125 0.1929476 0.1929476 0.2292574 0.2292574 0.4270857 0.4270857 0.4493099 0.4493099 0.5338035 0.5338035 0.5642733 0.5642733 0.6198640 0.6198640 0.6692312 0.6692312 0.8049803 0.8049803 0.8775781 0.8775781 0.9110066 0.9110066 1.0971861 1.0971861 1.1449218 1.1449218 1.2139439 1.2139439 1.2314001 1.2314001 1.6000677 1.6000677 1.6187820 1.6187820 1.6527981 1.6527981 1.8198735 1.8198735 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48733 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488797 -3.2488797 -3.2392568 -3.2392568 -3.2138495 -3.2138495 -1.9851988 -1.9851988 -1.9847922 -1.9847922 -1.9825537 -1.9825537 -1.9798371 -1.9798371 -1.9790930 -1.9790930 -1.9786485 -1.9786485 -1.9769553 -1.9769553 -1.9755177 -1.9755177 -1.9744758 -1.9744758 -1.9729950 -1.9729950 -0.1540858 -0.1540858 -0.0129399 -0.0129399 0.1928816 0.1928816 0.2291671 0.2291671 0.4270737 0.4270737 0.4493315 0.4493315 0.5338077 0.5338077 0.5642788 0.5642788 0.6198795 0.6198795 0.6692404 0.6692404 0.8050405 0.8050405 0.8774806 0.8774806 0.9110579 0.9110579 1.0971379 1.0971379 1.1450132 1.1450132 1.2138122 1.2138122 1.2313051 1.2313051 1.6002224 1.6002224 1.6188765 1.6188765 1.6525777 1.6525777 1.8197651 1.8197651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48789 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249265 -3.2488803 -3.2488803 -3.2392567 -3.2392567 -3.2138494 -3.2138494 -1.9851987 -1.9851987 -1.9847921 -1.9847921 -1.9825539 -1.9825539 -1.9798367 -1.9798367 -1.9790930 -1.9790930 -1.9786486 -1.9786486 -1.9769552 -1.9769552 -1.9755175 -1.9755175 -1.9744757 -1.9744757 -1.9729950 -1.9729950 -0.1540438 -0.1540438 -0.0128703 -0.0128703 0.1928184 0.1928184 0.2290806 0.2290806 0.4270622 0.4270622 0.4493521 0.4493521 0.5338117 0.5338117 0.5642841 0.5642841 0.6198944 0.6198944 0.6692491 0.6692491 0.8050984 0.8050984 0.8773871 0.8773871 0.9111071 0.9111071 1.0970917 1.0970917 1.1451010 1.1451010 1.2136857 1.2136857 1.2312141 1.2312141 1.6003718 1.6003718 1.6189671 1.6189671 1.6523654 1.6523654 1.8196613 1.8196613 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48844 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488808 -3.2488808 -3.2392566 -3.2392566 -3.2138494 -3.2138494 -1.9851986 -1.9851986 -1.9847920 -1.9847920 -1.9825540 -1.9825540 -1.9798363 -1.9798363 -1.9790931 -1.9790931 -1.9786487 -1.9786487 -1.9769551 -1.9769551 -1.9755173 -1.9755173 -1.9744757 -1.9744757 -1.9729950 -1.9729950 -0.1540037 -0.1540037 -0.0128037 -0.0128037 0.1927580 0.1927580 0.2289979 0.2289979 0.4270512 0.4270512 0.4493719 0.4493719 0.5338156 0.5338156 0.5642891 0.5642891 0.6199087 0.6199087 0.6692574 0.6692574 0.8051538 0.8051538 0.8772976 0.8772976 0.9111540 0.9111540 1.0970476 1.0970476 1.1451853 1.1451853 1.2135644 1.2135644 1.2311272 1.2311272 1.6005158 1.6005158 1.6190538 1.6190538 1.6521613 1.6521613 1.8195619 1.8195619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48899 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488814 -3.2488814 -3.2392566 -3.2392566 -3.2138493 -3.2138493 -1.9851986 -1.9851986 -1.9847919 -1.9847919 -1.9825541 -1.9825541 -1.9798359 -1.9798359 -1.9790932 -1.9790932 -1.9786488 -1.9786488 -1.9769551 -1.9769551 -1.9755171 -1.9755171 -1.9744756 -1.9744756 -1.9729949 -1.9729949 -0.1539654 -0.1539654 -0.0127402 -0.0127402 0.1927004 0.1927004 0.2289190 0.2289190 0.4270407 0.4270407 0.4493907 0.4493907 0.5338193 0.5338193 0.5642938 0.5642938 0.6199223 0.6199223 0.6692654 0.6692654 0.8052068 0.8052068 0.8772121 0.8772121 0.9111988 0.9111988 1.0970055 1.0970055 1.1452660 1.1452660 1.2134485 1.2134485 1.2310442 1.2310442 1.6006542 1.6006542 1.6191366 1.6191366 1.6519655 1.6519655 1.8194671 1.8194671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48954 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249264 -3.2488819 -3.2488819 -3.2392565 -3.2392565 -3.2138493 -3.2138493 -1.9851985 -1.9851985 -1.9847918 -1.9847918 -1.9825542 -1.9825542 -1.9798355 -1.9798355 -1.9790932 -1.9790932 -1.9786489 -1.9786489 -1.9769550 -1.9769550 -1.9755170 -1.9755170 -1.9744755 -1.9744755 -1.9729949 -1.9729949 -0.1539289 -0.1539289 -0.0126798 -0.0126798 0.1926455 0.1926455 0.2288438 0.2288438 0.4270307 0.4270307 0.4494086 0.4494086 0.5338228 0.5338228 0.5642984 0.5642984 0.6199353 0.6199353 0.6692729 0.6692729 0.8052573 0.8052573 0.8771306 0.8771306 0.9112415 0.9112415 1.0969655 1.0969655 1.1453431 1.1453431 1.2133379 1.2133379 1.2309653 1.2309653 1.6007869 1.6007869 1.6192154 1.6192154 1.6517783 1.6517783 1.8193768 1.8193768 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49009 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488823 -3.2488823 -3.2392565 -3.2392565 -3.2138492 -3.2138492 -1.9851985 -1.9851985 -1.9847918 -1.9847918 -1.9825543 -1.9825543 -1.9798351 -1.9798351 -1.9790932 -1.9790932 -1.9786489 -1.9786489 -1.9769550 -1.9769550 -1.9755168 -1.9755168 -1.9744755 -1.9744755 -1.9729949 -1.9729949 -0.1538943 -0.1538943 -0.0126224 -0.0126224 0.1925935 0.1925935 0.2287725 0.2287725 0.4270213 0.4270213 0.4494257 0.4494257 0.5338261 0.5338261 0.5643027 0.5643027 0.6199476 0.6199476 0.6692801 0.6692801 0.8053054 0.8053054 0.8770531 0.8770531 0.9112819 0.9112819 1.0969276 1.0969276 1.1454164 1.1454164 1.2132328 1.2132328 1.2308904 1.2308904 1.6009138 1.6009138 1.6192902 1.6192902 1.6515996 1.6515996 1.8192911 1.8192911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49064 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488828 -3.2488828 -3.2392564 -3.2392564 -3.2138492 -3.2138492 -1.9851984 -1.9851984 -1.9847917 -1.9847917 -1.9825544 -1.9825544 -1.9798348 -1.9798348 -1.9790933 -1.9790933 -1.9786490 -1.9786490 -1.9769549 -1.9769549 -1.9755167 -1.9755167 -1.9744754 -1.9744754 -1.9729949 -1.9729949 -0.1538616 -0.1538616 -0.0125681 -0.0125681 0.1925443 0.1925443 0.2287050 0.2287050 0.4270123 0.4270123 0.4494418 0.4494418 0.5338292 0.5338292 0.5643068 0.5643068 0.6199592 0.6199592 0.6692869 0.6692869 0.8053510 0.8053510 0.8769797 0.8769797 0.9113202 0.9113202 1.0968918 1.0968918 1.1454861 1.1454861 1.2131330 1.2131330 1.2308195 1.2308195 1.6010348 1.6010348 1.6193611 1.6193611 1.6514298 1.6514298 1.8192099 1.8192099 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49119 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249263 -3.2488832 -3.2488832 -3.2392564 -3.2392564 -3.2138491 -3.2138491 -1.9851984 -1.9851984 -1.9847916 -1.9847916 -1.9825545 -1.9825545 -1.9798345 -1.9798345 -1.9790933 -1.9790933 -1.9786491 -1.9786491 -1.9769549 -1.9769549 -1.9755166 -1.9755166 -1.9744754 -1.9744754 -1.9729949 -1.9729949 -0.1538307 -0.1538307 -0.0125169 -0.0125169 0.1924978 0.1924978 0.2286413 0.2286413 0.4270039 0.4270039 0.4494570 0.4494570 0.5338322 0.5338322 0.5643106 0.5643106 0.6199702 0.6199702 0.6692933 0.6692933 0.8053940 0.8053940 0.8769104 0.8769104 0.9113563 0.9113563 1.0968580 1.0968580 1.1455520 1.1455520 1.2130388 1.2130388 1.2307526 1.2307526 1.6011496 1.6011496 1.6194279 1.6194279 1.6512689 1.6512689 1.8191333 1.8191333 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49174 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488836 -3.2488836 -3.2392563 -3.2392563 -3.2138491 -3.2138491 -1.9851983 -1.9851983 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798342 -1.9798342 -1.9790933 -1.9790933 -1.9786491 -1.9786491 -1.9769548 -1.9769548 -1.9755164 -1.9755164 -1.9744753 -1.9744753 -1.9729949 -1.9729949 -0.1538017 -0.1538017 -0.0124687 -0.0124687 0.1924542 0.1924542 0.2285815 0.2285815 0.4269960 0.4269960 0.4494712 0.4494712 0.5338350 0.5338350 0.5643142 0.5643142 0.6199805 0.6199805 0.6692994 0.6692994 0.8054346 0.8054346 0.8768452 0.8768452 0.9113902 0.9113902 1.0968263 1.0968263 1.1456141 1.1456141 1.2129500 1.2129500 1.2306897 1.2306897 1.6012582 1.6012582 1.6194908 1.6194908 1.6511169 1.6511169 1.8190612 1.8190612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49229 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488839 -3.2488839 -3.2392563 -3.2392563 -3.2138491 -3.2138491 -1.9851983 -1.9851983 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798339 -1.9798339 -1.9790934 -1.9790934 -1.9786492 -1.9786492 -1.9769548 -1.9769548 -1.9755163 -1.9755163 -1.9744753 -1.9744753 -1.9729949 -1.9729949 -0.1537746 -0.1537746 -0.0124236 -0.0124236 0.1924134 0.1924134 0.2285255 0.2285255 0.4269886 0.4269886 0.4494846 0.4494846 0.5338376 0.5338376 0.5643176 0.5643176 0.6199902 0.6199902 0.6693050 0.6693050 0.8054726 0.8054726 0.8767841 0.8767841 0.9114219 0.9114219 1.0967966 1.0967966 1.1456724 1.1456724 1.2128668 1.2128668 1.2306309 1.2306309 1.6013604 1.6013604 1.6195497 1.6195497 1.6509742 1.6509742 1.8189938 1.8189938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49284 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488843 -3.2488843 -3.2392563 -3.2392563 -3.2138490 -3.2138490 -1.9851982 -1.9851982 -1.9847914 -1.9847914 -1.9825548 -1.9825548 -1.9798336 -1.9798336 -1.9790934 -1.9790934 -1.9786492 -1.9786492 -1.9769547 -1.9769547 -1.9755162 -1.9755162 -1.9744752 -1.9744752 -1.9729949 -1.9729949 -0.1537493 -0.1537493 -0.0123816 -0.0123816 0.1923754 0.1923754 0.2284733 0.2284733 0.4269817 0.4269817 0.4494971 0.4494971 0.5338400 0.5338400 0.5643207 0.5643207 0.6199992 0.6199992 0.6693103 0.6693103 0.8055081 0.8055081 0.8767272 0.8767272 0.9114515 0.9114515 1.0967690 1.0967690 1.1457268 1.1457268 1.2127892 1.2127892 1.2305761 1.2305761 1.6014561 1.6014561 1.6196045 1.6196045 1.6508407 1.6508407 1.8189310 1.8189310 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49339 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249262 -3.2488846 -3.2488846 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851982 -1.9851982 -1.9847914 -1.9847914 -1.9825548 -1.9825548 -1.9798334 -1.9798334 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769547 -1.9769547 -1.9755161 -1.9755161 -1.9744752 -1.9744752 -1.9729949 -1.9729949 -0.1537258 -0.1537258 -0.0123427 -0.0123427 0.1923401 0.1923401 0.2284249 0.2284249 0.4269753 0.4269753 0.4495086 0.4495086 0.5338422 0.5338422 0.5643236 0.5643236 0.6200075 0.6200075 0.6693151 0.6693151 0.8055410 0.8055410 0.8766744 0.8766744 0.9114789 0.9114789 1.0967434 1.0967434 1.1457773 1.1457773 1.2127172 1.2127172 1.2305254 1.2305254 1.6015453 1.6015453 1.6196553 1.6196553 1.6507167 1.6507167 1.8188727 1.8188727 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49394 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488849 -3.2488849 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851981 -1.9851981 -1.9847913 -1.9847913 -1.9825549 -1.9825549 -1.9798332 -1.9798332 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769546 -1.9769546 -1.9755160 -1.9755160 -1.9744751 -1.9744751 -1.9729949 -1.9729949 -0.1537043 -0.1537043 -0.0123069 -0.0123069 0.1923077 0.1923077 0.2283805 0.2283805 0.4269694 0.4269694 0.4495192 0.4495192 0.5338443 0.5338443 0.5643263 0.5643263 0.6200152 0.6200152 0.6693196 0.6693196 0.8055713 0.8055713 0.8766258 0.8766258 0.9115041 0.9115041 1.0967199 1.0967199 1.1458239 1.1458239 1.2126509 1.2126509 1.2304787 1.2304787 1.6016277 1.6016277 1.6197021 1.6197021 1.6506021 1.6506021 1.8188191 1.8188191 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49449 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488851 -3.2488851 -3.2392562 -3.2392562 -3.2138490 -3.2138490 -1.9851981 -1.9851981 -1.9847913 -1.9847913 -1.9825549 -1.9825549 -1.9798329 -1.9798329 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769546 -1.9769546 -1.9755159 -1.9755159 -1.9744751 -1.9744751 -1.9729949 -1.9729949 -0.1536846 -0.1536846 -0.0122742 -0.0122742 0.1922782 0.1922782 0.2283398 0.2283398 0.4269640 0.4269640 0.4495289 0.4495289 0.5338462 0.5338462 0.5643287 0.5643287 0.6200222 0.6200222 0.6693237 0.6693237 0.8055990 0.8055990 0.8765814 0.8765814 0.9115271 0.9115271 1.0966984 1.0966984 1.1458665 1.1458665 1.2125902 1.2125902 1.2304361 1.2304361 1.6017033 1.6017033 1.6197448 1.6197448 1.6504971 1.6504971 1.8187702 1.8187702 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49504 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488854 -3.2488854 -3.2392562 -3.2392562 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798328 -1.9798328 -1.9790934 -1.9790934 -1.9786493 -1.9786493 -1.9769545 -1.9769545 -1.9755159 -1.9755159 -1.9744750 -1.9744750 -1.9729949 -1.9729949 -0.1536668 -0.1536668 -0.0122446 -0.0122446 0.1922514 0.1922514 0.2283031 0.2283031 0.4269592 0.4269592 0.4495377 0.4495377 0.5338479 0.5338479 0.5643309 0.5643309 0.6200286 0.6200286 0.6693274 0.6693274 0.8056241 0.8056241 0.8765411 0.8765411 0.9115479 0.9115479 1.0966790 1.0966790 1.1459052 1.1459052 1.2125353 1.2125353 1.2303975 1.2303975 1.6017720 1.6017720 1.6197835 1.6197835 1.6504018 1.6504018 1.8187258 1.8187258 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49559 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488856 -3.2488856 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798326 -1.9798326 -1.9790934 -1.9790934 -1.9786494 -1.9786494 -1.9769545 -1.9769545 -1.9755158 -1.9755158 -1.9744750 -1.9744750 -1.9729949 -1.9729949 -0.1536509 -0.1536509 -0.0122181 -0.0122181 0.1922274 0.1922274 0.2282701 0.2282701 0.4269548 0.4269548 0.4495455 0.4495455 0.5338494 0.5338494 0.5643329 0.5643329 0.6200343 0.6200343 0.6693307 0.6693307 0.8056466 0.8056466 0.8765051 0.8765051 0.9115665 0.9115665 1.0966616 1.0966616 1.1459398 1.1459398 1.2124860 1.2124860 1.2303630 1.2303630 1.6018338 1.6018338 1.6198182 1.6198182 1.6503164 1.6503164 1.8186862 1.8186862 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49615 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488858 -3.2488858 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847912 -1.9847912 -1.9825550 -1.9825550 -1.9798324 -1.9798324 -1.9790934 -1.9790934 -1.9786494 -1.9786494 -1.9769544 -1.9769544 -1.9755157 -1.9755157 -1.9744749 -1.9744749 -1.9729949 -1.9729949 -0.1536368 -0.1536368 -0.0121947 -0.0121947 0.1922063 0.1922063 0.2282411 0.2282411 0.4269510 0.4269510 0.4495524 0.4495524 0.5338508 0.5338508 0.5643347 0.5643347 0.6200393 0.6200393 0.6693337 0.6693337 0.8056665 0.8056665 0.8764733 0.8764733 0.9115829 0.9115829 1.0966463 1.0966463 1.1459704 1.1459704 1.2124425 1.2124425 1.2303325 1.2303325 1.6018884 1.6018884 1.6198487 1.6198487 1.6502407 1.6502407 1.8186511 1.8186511 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49670 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488859 -3.2488859 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851980 -1.9851980 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798323 -1.9798323 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769544 -1.9769544 -1.9755157 -1.9755157 -1.9744748 -1.9744748 -1.9729949 -1.9729949 -0.1536246 -0.1536246 -0.0121745 -0.0121745 0.1921880 0.1921880 0.2282159 0.2282159 0.4269477 0.4269477 0.4495584 0.4495584 0.5338520 0.5338520 0.5643362 0.5643362 0.6200436 0.6200436 0.6693362 0.6693362 0.8056837 0.8056837 0.8764457 0.8764457 0.9115972 0.9115972 1.0966330 1.0966330 1.1459970 1.1459970 1.2124048 1.2124048 1.2303061 1.2303061 1.6019360 1.6019360 1.6198752 1.6198752 1.6501751 1.6501751 1.8186208 1.8186208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49725 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488861 -3.2488861 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851979 -1.9851979 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798322 -1.9798322 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769543 -1.9769543 -1.9755156 -1.9755156 -1.9744748 -1.9744748 -1.9729949 -1.9729949 -0.1536143 -0.1536143 -0.0121573 -0.0121573 0.1921725 0.1921725 0.2281946 0.2281946 0.4269449 0.4269449 0.4495635 0.4495635 0.5338530 0.5338530 0.5643375 0.5643375 0.6200473 0.6200473 0.6693383 0.6693383 0.8056983 0.8056983 0.8764223 0.8764223 0.9116092 0.9116092 1.0966218 1.0966218 1.1460195 1.1460195 1.2123728 1.2123728 1.2302838 1.2302838 1.6019763 1.6019763 1.6198977 1.6198977 1.6501194 1.6501194 1.8185951 1.8185951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49780 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488862 -3.2488862 -3.2392561 -3.2392561 -3.2138489 -3.2138489 -1.9851979 -1.9851979 -1.9847911 -1.9847911 -1.9825551 -1.9825551 -1.9798321 -1.9798321 -1.9790933 -1.9790933 -1.9786494 -1.9786494 -1.9769543 -1.9769543 -1.9755156 -1.9755156 -1.9744747 -1.9744747 -1.9729949 -1.9729949 -0.1536059 -0.1536059 -0.0121433 -0.0121433 0.1921598 0.1921598 0.2281772 0.2281772 0.4269426 0.4269426 0.4495677 0.4495677 0.5338538 0.5338538 0.5643385 0.5643385 0.6200503 0.6200503 0.6693401 0.6693401 0.8057103 0.8057103 0.8764032 0.8764032 0.9116191 0.9116191 1.0966126 1.0966126 1.1460379 1.1460379 1.2123466 1.2123466 1.2302655 1.2302655 1.6020094 1.6020094 1.6199160 1.6199160 1.6500737 1.6500737 1.8185740 1.8185740 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49835 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488852 -3.2488852 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851793 -1.9851793 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798089 -1.9798089 -1.9790510 -1.9790510 -1.9786298 -1.9786298 -1.9769427 -1.9769427 -1.9755149 -1.9755149 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535988 -0.1535988 -0.0121322 -0.0121322 0.1921503 0.1921503 0.2281637 0.2281637 0.4269435 0.4269435 0.4495717 0.4495717 0.5338615 0.5338615 0.5643415 0.5643415 0.6200579 0.6200579 0.6693460 0.6693460 0.8057196 0.8057196 0.8763889 0.8763889 0.9116291 0.9116291 1.0966055 1.0966055 1.1460527 1.1460527 1.2123266 1.2123266 1.2302533 1.2302533 1.6020365 1.6020365 1.6199308 1.6199308 1.6500385 1.6500385 1.8185581 1.8185581 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49890 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488853 -3.2488853 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755149 -1.9755149 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535941 -0.1535941 -0.0121244 -0.0121244 0.1921432 0.1921432 0.2281540 0.2281540 0.4269422 0.4269422 0.4495740 0.4495740 0.5338619 0.5338619 0.5643421 0.5643421 0.6200596 0.6200596 0.6693470 0.6693470 0.8057263 0.8057263 0.8763782 0.8763782 0.9116346 0.9116346 1.0966004 1.0966004 1.1460629 1.1460629 1.2123120 1.2123120 1.2302432 1.2302432 1.6020549 1.6020549 1.6199410 1.6199410 1.6500131 1.6500131 1.8185465 1.8185465 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49945 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488853 -3.2488853 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535913 -0.1535913 -0.0121198 -0.0121198 0.1921390 0.1921390 0.2281482 0.2281482 0.4269414 0.4269414 0.4495754 0.4495754 0.5338622 0.5338622 0.5643424 0.5643424 0.6200606 0.6200606 0.6693476 0.6693476 0.8057303 0.8057303 0.8763719 0.8763719 0.9116379 0.9116379 1.0965974 1.0965974 1.1460691 1.1460691 1.2123033 1.2123033 1.2302371 1.2302371 1.6020660 1.6020660 1.6199471 1.6199471 1.6499979 1.6499979 1.8185394 1.8185394 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.50000 R MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535904 -0.1535904 -0.0121182 -0.0121182 0.1921376 0.1921376 0.2281463 0.2281463 0.4269412 0.4269412 0.4495759 0.4495759 0.5338623 0.5338623 0.5643425 0.5643425 0.6200609 0.6200609 0.6693478 0.6693478 0.8057316 0.8057316 0.8763697 0.8763697 0.9116390 0.9116390 1.0965964 1.0965964 1.1460711 1.1460711 1.2123004 1.2123004 1.2302350 1.2302350 1.6020697 1.6020697 1.6199492 1.6199492 1.6499928 1.6499928 1.8185371 1.8185371 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 70 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= 0.50000 0.49887 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535905 -0.1535905 -0.0121181 -0.0121181 0.1921380 0.1921380 0.2281468 0.2281468 0.4269407 0.4269407 0.4495762 0.4495762 0.5338599 0.5338599 0.5643431 0.5643431 0.6200605 0.6200605 0.6693483 0.6693483 0.8057301 0.8057301 0.8763700 0.8763700 0.9116411 0.9116411 1.0965969 1.0965969 1.1460720 1.1460720 1.2122910 1.2122910 1.2302461 1.2302461 1.6020656 1.6020656 1.6199311 1.6199311 1.6500121 1.6500121 1.8185412 1.8185412 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49775 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535910 -0.1535910 -0.0121178 -0.0121178 0.1921391 0.1921391 0.2281482 0.2281482 0.4269395 0.4269395 0.4495774 0.4495774 0.5338528 0.5338528 0.5643450 0.5643450 0.6200593 0.6200593 0.6693498 0.6693498 0.8057256 0.8057256 0.8763708 0.8763708 0.9116473 0.9116473 1.0965987 1.0965987 1.1460748 1.1460748 1.2122628 1.2122628 1.2302792 1.2302792 1.6020533 1.6020533 1.6198771 1.6198771 1.6500699 1.6500699 1.8185536 1.8185536 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49662 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488854 -3.2488854 -3.2392559 -3.2392559 -3.2138484 -3.2138484 -1.9851792 -1.9851792 -1.9847899 -1.9847899 -1.9825420 -1.9825420 -1.9798088 -1.9798088 -1.9790511 -1.9790511 -1.9786299 -1.9786299 -1.9769427 -1.9769427 -1.9755148 -1.9755148 -1.9744576 -1.9744576 -1.9729948 -1.9729948 -0.1535918 -0.1535918 -0.0121173 -0.0121173 0.1921410 0.1921410 0.2281506 0.2281506 0.4269373 0.4269373 0.4495792 0.4495792 0.5338411 0.5338411 0.5643481 0.5643481 0.6200573 0.6200573 0.6693524 0.6693524 0.8057182 0.8057182 0.8763721 0.8763721 0.9116576 0.9116576 1.0966017 1.0966017 1.1460795 1.1460795 1.2122160 1.2122160 1.2303341 1.2303341 1.6020328 1.6020328 1.6197875 1.6197875 1.6501658 1.6501658 1.8185743 1.8185743 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49550 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851988 -1.9851988 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798312 -1.9798312 -1.9790919 -1.9790919 -1.9786499 -1.9786499 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535934 -0.1535934 -0.0121166 -0.0121166 0.1921434 0.1921434 0.2281539 0.2281539 0.4269317 0.4269317 0.4495809 0.4495809 0.5338176 0.5338176 0.5643504 0.5643504 0.6200492 0.6200492 0.6693513 0.6693513 0.8057078 0.8057078 0.8763735 0.8763735 0.9116697 0.9116697 1.0966057 1.0966057 1.1460856 1.1460856 1.2121507 1.2121507 1.2304085 1.2304085 1.6020029 1.6020029 1.6196626 1.6196626 1.6502989 1.6502989 1.8186027 1.8186027 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49437 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851988 -1.9851988 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798313 -1.9798313 -1.9790920 -1.9790920 -1.9786500 -1.9786500 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535949 -0.1535949 -0.0121157 -0.0121157 0.1921468 0.1921468 0.2281582 0.2281582 0.4269278 0.4269278 0.4495843 0.4495843 0.5337964 0.5337964 0.5643561 0.5643561 0.6200455 0.6200455 0.6693558 0.6693558 0.8056944 0.8056944 0.8763759 0.8763759 0.9116882 0.9116882 1.0966111 1.0966111 1.1460939 1.1460939 1.2120680 1.2120680 1.2305059 1.2305059 1.6019660 1.6019660 1.6195042 1.6195042 1.6504687 1.6504687 1.8186399 1.8186399 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49324 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798313 -1.9798313 -1.9790921 -1.9790921 -1.9786500 -1.9786500 -1.9769538 -1.9769538 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535967 -0.1535967 -0.0121145 -0.0121145 0.1921510 0.1921510 0.2281635 0.2281635 0.4269231 0.4269231 0.4495883 0.4495883 0.5337705 0.5337705 0.5643629 0.5643629 0.6200410 0.6200410 0.6693614 0.6693614 0.8056781 0.8056781 0.8763788 0.8763788 0.9117109 0.9117109 1.0966176 1.0966176 1.1461041 1.1461041 1.2119681 1.2119681 1.2306238 1.2306238 1.6019210 1.6019210 1.6193129 1.6193129 1.6506740 1.6506740 1.8186853 1.8186853 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49212 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847911 -1.9847911 -1.9825547 -1.9825547 -1.9798314 -1.9798314 -1.9790922 -1.9790922 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729948 -1.9729948 -0.1535988 -0.1535988 -0.0121131 -0.0121131 0.1921560 0.1921560 0.2281698 0.2281698 0.4269175 0.4269175 0.4495931 0.4495931 0.5337399 0.5337399 0.5643710 0.5643710 0.6200357 0.6200357 0.6693680 0.6693680 0.8056588 0.8056588 0.8763823 0.8763823 0.9117377 0.9117377 1.0966253 1.0966253 1.1461161 1.1461161 1.2118516 1.2118516 1.2307614 1.2307614 1.6018679 1.6018679 1.6190901 1.6190901 1.6509133 1.6509133 1.8187389 1.8187389 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49099 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851989 -1.9851989 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798314 -1.9798314 -1.9790922 -1.9790922 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744753 -1.9744753 -1.9729947 -1.9729947 -0.1536012 -0.1536012 -0.0121115 -0.0121115 0.1921617 0.1921617 0.2281771 0.2281771 0.4269110 0.4269110 0.4495985 0.4495985 0.5337047 0.5337047 0.5643803 0.5643803 0.6200296 0.6200296 0.6693756 0.6693756 0.8056365 0.8056365 0.8763864 0.8763864 0.9117685 0.9117685 1.0966342 1.0966342 1.1461299 1.1461299 1.2117195 1.2117195 1.2309181 1.2309181 1.6018065 1.6018065 1.6188371 1.6188371 1.6511854 1.6511854 1.8188007 1.8188007 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48986 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851990 -1.9851990 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790923 -1.9790923 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729947 -1.9729947 -0.1536040 -0.1536040 -0.0121097 -0.0121097 0.1921683 0.1921683 0.2281853 0.2281853 0.4269037 0.4269037 0.4496048 0.4496048 0.5336648 0.5336648 0.5643908 0.5643908 0.6200226 0.6200226 0.6693842 0.6693842 0.8056113 0.8056113 0.8763910 0.8763910 0.9118035 0.9118035 1.0966443 1.0966443 1.1461456 1.1461456 1.2115723 1.2115723 1.2310930 1.2310930 1.6017371 1.6017371 1.6185555 1.6185555 1.6514886 1.6514886 1.8188707 1.8188707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 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)) : 0.150 2844.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48874 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851990 -1.9851990 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790924 -1.9790924 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729947 -1.9729947 -0.1536071 -0.1536071 -0.0121077 -0.0121077 0.1921755 0.1921755 0.2281945 0.2281945 0.4268956 0.4268956 0.4496117 0.4496117 0.5336203 0.5336203 0.5644025 0.5644025 0.6200148 0.6200148 0.6693939 0.6693939 0.8055831 0.8055831 0.8763962 0.8763962 0.9118425 0.9118425 1.0966556 1.0966556 1.1461631 1.1461631 1.2114110 1.2114110 1.2312854 1.2312854 1.6016595 1.6016595 1.6182469 1.6182469 1.6518215 1.6518215 1.8189489 1.8189489 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48761 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798315 -1.9798315 -1.9790925 -1.9790925 -1.9786500 -1.9786500 -1.9769537 -1.9769537 -1.9755156 -1.9755156 -1.9744754 -1.9744754 -1.9729946 -1.9729946 -0.1536105 -0.1536105 -0.0121055 -0.0121055 0.1921836 0.1921836 0.2282046 0.2282046 0.4268866 0.4268866 0.4496194 0.4496194 0.5335712 0.5335712 0.5644154 0.5644154 0.6200063 0.6200063 0.6694045 0.6694045 0.8055520 0.8055520 0.8764020 0.8764020 0.9118855 0.9118855 1.0966681 1.0966681 1.1461824 1.1461824 1.2112364 1.2112364 1.2314943 1.2314943 1.6015738 1.6015738 1.6179128 1.6179128 1.6521823 1.6521823 1.8190353 1.8190353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48649 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847912 -1.9847912 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790926 -1.9790926 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744754 -1.9744754 -1.9729946 -1.9729946 -0.1536142 -0.1536142 -0.0121031 -0.0121031 0.1921924 0.1921924 0.2282157 0.2282157 0.4268767 0.4268767 0.4496278 0.4496278 0.5335174 0.5335174 0.5644294 0.5644294 0.6199969 0.6199969 0.6694161 0.6694161 0.8055180 0.8055180 0.8764084 0.8764084 0.9119325 0.9119325 1.0966817 1.0966817 1.1462036 1.1462036 1.2110493 1.2110493 1.2317190 1.2317190 1.6014800 1.6014800 1.6175549 1.6175549 1.6525696 1.6525696 1.8191297 1.8191297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48536 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790927 -1.9790927 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729945 -1.9729945 -0.1536183 -0.1536183 -0.0121004 -0.0121004 0.1922020 0.1922020 0.2282278 0.2282278 0.4268660 0.4268660 0.4496369 0.4496369 0.5334591 0.5334591 0.5644446 0.5644446 0.6199867 0.6199867 0.6694288 0.6694288 0.8054810 0.8054810 0.8764154 0.8764154 0.9119836 0.9119836 1.0966965 1.0966965 1.1462266 1.1462266 1.2108507 1.2108507 1.2319586 1.2319586 1.6013780 1.6013780 1.6171747 1.6171747 1.6529817 1.6529817 1.8192323 1.8192323 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48423 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851991 -1.9851991 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798316 -1.9798316 -1.9790927 -1.9790927 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729945 -1.9729945 -0.1536226 -0.1536226 -0.0120976 -0.0120976 0.1922124 0.1922124 0.2282408 0.2282408 0.4268545 0.4268545 0.4496467 0.4496467 0.5333962 0.5333962 0.5644609 0.5644609 0.6199757 0.6199757 0.6694424 0.6694424 0.8054411 0.8054411 0.8764230 0.8764230 0.9120386 0.9120386 1.0967125 1.0967125 1.1462513 1.1462513 1.2106413 1.2106413 1.2322123 1.2322123 1.6012681 1.6012681 1.6167739 1.6167739 1.6534170 1.6534170 1.8193430 1.8193430 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48311 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847913 -1.9847913 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790928 -1.9790928 -1.9786500 -1.9786500 -1.9769536 -1.9769536 -1.9755157 -1.9755157 -1.9744755 -1.9744755 -1.9729944 -1.9729944 -0.1536273 -0.1536273 -0.0120945 -0.0120945 0.1922235 0.1922235 0.2282548 0.2282548 0.4268421 0.4268421 0.4496572 0.4496572 0.5333288 0.5333288 0.5644783 0.5644783 0.6199639 0.6199639 0.6694570 0.6694570 0.8053983 0.8053983 0.8764313 0.8764313 0.9120976 0.9120976 1.0967297 1.0967297 1.1462779 1.1462779 1.2104220 1.2104220 1.2324791 1.2324791 1.6011500 1.6011500 1.6163538 1.6163538 1.6538742 1.6538742 1.8194617 1.8194617 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48198 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790929 -1.9790929 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744756 -1.9744756 -1.9729944 -1.9729944 -0.1536324 -0.1536324 -0.0120913 -0.0120913 0.1922354 0.1922354 0.2282698 0.2282698 0.4268289 0.4268289 0.4496684 0.4496684 0.5332569 0.5332569 0.5644968 0.5644968 0.6199513 0.6199513 0.6694726 0.6694726 0.8053526 0.8053526 0.8764402 0.8764402 0.9121605 0.9121605 1.0967481 1.0967481 1.1463063 1.1463063 1.2101936 1.2101936 1.2327585 1.2327585 1.6010239 1.6010239 1.6159160 1.6159160 1.6543517 1.6543517 1.8195884 1.8195884 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48086 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790930 -1.9790930 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744756 -1.9744756 -1.9729943 -1.9729943 -0.1536377 -0.1536377 -0.0120878 -0.0120878 0.1922480 0.1922480 0.2282857 0.2282857 0.4268148 0.4268148 0.4496804 0.4496804 0.5331805 0.5331805 0.5645163 0.5645163 0.6199379 0.6199379 0.6694892 0.6694892 0.8053040 0.8053040 0.8764498 0.8764498 0.9122272 0.9122272 1.0967677 1.0967677 1.1463364 1.1463364 1.2099568 1.2099568 1.2330496 1.2330496 1.6008898 1.6008898 1.6154618 1.6154618 1.6548482 1.6548482 1.8197231 1.8197231 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47973 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847914 -1.9847914 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790931 -1.9790931 -1.9786500 -1.9786500 -1.9769535 -1.9769535 -1.9755158 -1.9755158 -1.9744757 -1.9744757 -1.9729942 -1.9729942 -0.1536434 -0.1536434 -0.0120841 -0.0120841 0.1922615 0.1922615 0.2283025 0.2283025 0.4268000 0.4268000 0.4496930 0.4496930 0.5330996 0.5330996 0.5645369 0.5645369 0.6199237 0.6199237 0.6695068 0.6695068 0.8052525 0.8052525 0.8764600 0.8764600 0.9122979 0.9122979 1.0967884 1.0967884 1.1463683 1.1463683 1.2097122 1.2097122 1.2333517 1.2333517 1.6007477 1.6007477 1.6149925 1.6149925 1.6553625 1.6553625 1.8198658 1.8198658 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47860 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790932 -1.9790932 -1.9786500 -1.9786500 -1.9769534 -1.9769534 -1.9755159 -1.9755159 -1.9744757 -1.9744757 -1.9729942 -1.9729942 -0.1536493 -0.1536493 -0.0120802 -0.0120802 0.1922757 0.1922757 0.2283204 0.2283204 0.4267843 0.4267843 0.4497063 0.4497063 0.5330143 0.5330143 0.5645586 0.5645586 0.6199086 0.6199086 0.6695253 0.6695253 0.8051982 0.8051982 0.8764709 0.8764709 0.9123724 0.9123724 1.0968103 1.0968103 1.1464020 1.1464020 1.2094607 1.2094607 1.2336642 1.2336642 1.6005976 1.6005976 1.6145092 1.6145092 1.6558934 1.6558934 1.8200163 1.8200163 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47748 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847915 -1.9847915 -1.9825547 -1.9825547 -1.9798317 -1.9798317 -1.9790933 -1.9790933 -1.9786499 -1.9786499 -1.9769534 -1.9769534 -1.9755159 -1.9755159 -1.9744758 -1.9744758 -1.9729941 -1.9729941 -0.1536556 -0.1536556 -0.0120761 -0.0120761 0.1922906 0.1922906 0.2283392 0.2283392 0.4267678 0.4267678 0.4497203 0.4497203 0.5329246 0.5329246 0.5645812 0.5645812 0.6198928 0.6198928 0.6695449 0.6695449 0.8051410 0.8051410 0.8764826 0.8764826 0.9124507 0.9124507 1.0968334 1.0968334 1.1464374 1.1464374 1.2092028 1.2092028 1.2339865 1.2339865 1.6004395 1.6004395 1.6140132 1.6140132 1.6564397 1.6564397 1.8201748 1.8201748 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47635 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790934 -1.9790934 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744758 -1.9744758 -1.9729940 -1.9729940 -0.1536623 -0.1536623 -0.0120718 -0.0120718 0.1923064 0.1923064 0.2283589 0.2283589 0.4267504 0.4267504 0.4497350 0.4497350 0.5328305 0.5328305 0.5646048 0.5646048 0.6198762 0.6198762 0.6695653 0.6695653 0.8050809 0.8050809 0.8764950 0.8764950 0.9125327 0.9125327 1.0968577 1.0968577 1.1464746 1.1464746 1.2089392 1.2089392 1.2343179 1.2343179 1.6002735 1.6002735 1.6135055 1.6135055 1.6570004 1.6570004 1.8203410 1.8203410 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 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47523 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847916 -1.9847916 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790935 -1.9790935 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744759 -1.9744759 -1.9729939 -1.9729939 -0.1536692 -0.1536692 -0.0120673 -0.0120673 0.1923229 0.1923229 0.2283796 0.2283796 0.4267323 0.4267323 0.4497504 0.4497504 0.5327321 0.5327321 0.5646294 0.5646294 0.6198588 0.6198588 0.6695868 0.6695868 0.8050181 0.8050181 0.8765081 0.8765081 0.9126185 0.9126185 1.0968832 1.0968832 1.1465134 1.1465134 1.2086703 1.2086703 1.2346579 1.2346579 1.6000995 1.6000995 1.6129869 1.6129869 1.6575746 1.6575746 1.8205151 1.8205151 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47410 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847917 -1.9847917 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790936 -1.9790936 -1.9786499 -1.9786499 -1.9769533 -1.9769533 -1.9755160 -1.9755160 -1.9744759 -1.9744759 -1.9729939 -1.9729939 -0.1536765 -0.1536765 -0.0120626 -0.0120626 0.1923402 0.1923402 0.2284013 0.2284013 0.4267133 0.4267133 0.4497664 0.4497664 0.5326294 0.5326294 0.5646548 0.5646548 0.6198406 0.6198406 0.6696092 0.6696092 0.8049524 0.8049524 0.8765220 0.8765220 0.9127080 0.9127080 1.0969098 1.0969098 1.1465540 1.1465540 1.2083967 1.2083967 1.2350061 1.2350061 1.5999177 1.5999177 1.6124586 1.6124586 1.6581613 1.6581613 1.8206969 1.8206969 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47297 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847917 -1.9847917 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790937 -1.9790937 -1.9786499 -1.9786499 -1.9769532 -1.9769532 -1.9755161 -1.9755161 -1.9744760 -1.9744760 -1.9729938 -1.9729938 -0.1536841 -0.1536841 -0.0120576 -0.0120576 0.1923582 0.1923582 0.2284239 0.2284239 0.4266936 0.4266936 0.4497832 0.4497832 0.5325224 0.5325224 0.5646812 0.5646812 0.6198216 0.6198216 0.6696325 0.6696325 0.8048839 0.8048839 0.8765367 0.8765367 0.9128012 0.9128012 1.0969376 1.0969376 1.1465963 1.1465963 1.2081189 1.2081189 1.2353618 1.2353618 1.5997279 1.5997279 1.6119213 1.6119213 1.6587597 1.6587597 1.8208864 1.8208864 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47185 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847918 -1.9847918 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790938 -1.9790938 -1.9786499 -1.9786499 -1.9769532 -1.9769532 -1.9755161 -1.9755161 -1.9744761 -1.9744761 -1.9729937 -1.9729937 -0.1536920 -0.1536920 -0.0120525 -0.0120525 0.1923771 0.1923771 0.2284474 0.2284474 0.4266730 0.4266730 0.4498005 0.4498005 0.5324112 0.5324112 0.5647085 0.5647085 0.6198018 0.6198018 0.6696568 0.6696568 0.8048126 0.8048126 0.8765521 0.8765521 0.9128979 0.9128979 1.0969666 1.0969666 1.1466403 1.1466403 1.2078374 1.2078374 1.2357248 1.2357248 1.5995302 1.5995302 1.6113757 1.6113757 1.6593691 1.6593691 1.8210835 1.8210835 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47072 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847918 -1.9847918 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790939 -1.9790939 -1.9786499 -1.9786499 -1.9769531 -1.9769531 -1.9755162 -1.9755162 -1.9744761 -1.9744761 -1.9729936 -1.9729936 -0.1537002 -0.1537002 -0.0120472 -0.0120472 0.1923967 0.1923967 0.2284719 0.2284719 0.4266517 0.4266517 0.4498186 0.4498186 0.5322958 0.5322958 0.5647365 0.5647365 0.6197812 0.6197812 0.6696821 0.6696821 0.8047385 0.8047385 0.8765685 0.8765685 0.9129983 0.9129983 1.0969968 1.0969968 1.1466859 1.1466859 1.2075525 1.2075525 1.2360946 1.2360946 1.5993247 1.5993247 1.6108227 1.6108227 1.6599888 1.6599888 1.8212883 1.8212883 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46959 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847919 -1.9847919 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790940 -1.9790940 -1.9786499 -1.9786499 -1.9769531 -1.9769531 -1.9755162 -1.9755162 -1.9744762 -1.9744762 -1.9729935 -1.9729935 -0.1537087 -0.1537087 -0.0120416 -0.0120416 0.1924170 0.1924170 0.2284974 0.2284974 0.4266295 0.4266295 0.4498372 0.4498372 0.5321762 0.5321762 0.5647654 0.5647654 0.6197599 0.6197599 0.6697082 0.6697082 0.8046617 0.8046617 0.8765856 0.8765856 0.9131022 0.9131022 1.0970281 1.0970281 1.1467332 1.1467332 1.2072647 1.2072647 1.2364707 1.2364707 1.5991114 1.5991114 1.6102629 1.6102629 1.6606181 1.6606181 1.8215006 1.8215006 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46847 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851993 -1.9851993 -1.9847919 -1.9847919 -1.9825546 -1.9825546 -1.9798318 -1.9798318 -1.9790941 -1.9790941 -1.9786498 -1.9786498 -1.9769530 -1.9769530 -1.9755163 -1.9755163 -1.9744763 -1.9744763 -1.9729934 -1.9729934 -0.1537176 -0.1537176 -0.0120359 -0.0120359 0.1924382 0.1924382 0.2285238 0.2285238 0.4266066 0.4266066 0.4498566 0.4498566 0.5320525 0.5320525 0.5647951 0.5647951 0.6197377 0.6197377 0.6697353 0.6697353 0.8045822 0.8045822 0.8766036 0.8766036 0.9132096 0.9132096 1.0970607 1.0970607 1.1467822 1.1467822 1.2069744 1.2069744 1.2368530 1.2368530 1.5988902 1.5988902 1.6096969 1.6096969 1.6612564 1.6612564 1.8217204 1.8217204 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4571.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46734 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847920 -1.9847920 -1.9825546 -1.9825546 -1.9798317 -1.9798317 -1.9790942 -1.9790942 -1.9786498 -1.9786498 -1.9769530 -1.9769530 -1.9755163 -1.9755163 -1.9744763 -1.9744763 -1.9729933 -1.9729933 -0.1537267 -0.1537267 -0.0120299 -0.0120299 0.1924601 0.1924601 0.2285511 0.2285511 0.4265829 0.4265829 0.4498765 0.4498765 0.5319246 0.5319246 0.5648255 0.5648255 0.6197148 0.6197148 0.6697633 0.6697633 0.8044999 0.8044999 0.8766225 0.8766225 0.9133205 0.9133205 1.0970943 1.0970943 1.1468327 1.1468327 1.2066818 1.2066818 1.2372409 1.2372409 1.5986611 1.5986611 1.6091254 1.6091254 1.6619031 1.6619031 1.8219476 1.8219476 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3878.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46622 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847921 -1.9847921 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790943 -1.9790943 -1.9786498 -1.9786498 -1.9769529 -1.9769529 -1.9755164 -1.9755164 -1.9744764 -1.9744764 -1.9729932 -1.9729932 -0.1537362 -0.1537362 -0.0120238 -0.0120238 0.1924828 0.1924828 0.2285794 0.2285794 0.4265585 0.4265585 0.4498971 0.4498971 0.5317928 0.5317928 0.5648567 0.5648567 0.6196911 0.6196911 0.6697922 0.6697922 0.8044149 0.8044149 0.8766424 0.8766424 0.9134347 0.9134347 1.0971292 1.0971292 1.1468848 1.1468848 1.2063873 1.2063873 1.2376344 1.2376344 1.5984243 1.5984243 1.6085488 1.6085488 1.6625579 1.6625579 1.8221822 1.8221822 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46509 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847921 -1.9847921 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790944 -1.9790944 -1.9786498 -1.9786498 -1.9769529 -1.9769529 -1.9755165 -1.9755165 -1.9744765 -1.9744765 -1.9729931 -1.9729931 -0.1537460 -0.1537460 -0.0120174 -0.0120174 0.1925063 0.1925063 0.2286087 0.2286087 0.4265333 0.4265333 0.4499183 0.4499183 0.5316569 0.5316569 0.5648885 0.5648885 0.6196666 0.6196666 0.6698221 0.6698221 0.8043273 0.8043273 0.8766631 0.8766631 0.9135524 0.9135524 1.0971652 1.0971652 1.1469386 1.1469386 1.2060912 1.2060912 1.2380330 1.2380330 1.5981796 1.5981796 1.6079678 1.6079678 1.6632201 1.6632201 1.8224241 1.8224241 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3047.748 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46396 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847922 -1.9847922 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790945 -1.9790945 -1.9786497 -1.9786497 -1.9769528 -1.9769528 -1.9755165 -1.9755165 -1.9744765 -1.9744765 -1.9729930 -1.9729930 -0.1537561 -0.1537561 -0.0120109 -0.0120109 0.1925306 0.1925306 0.2286388 0.2286388 0.4265073 0.4265073 0.4499402 0.4499402 0.5315170 0.5315170 0.5649211 0.5649211 0.6196414 0.6196414 0.6698528 0.6698528 0.8042369 0.8042369 0.8766848 0.8766848 0.9136733 0.9136733 1.0972025 1.0972025 1.1469939 1.1469939 1.2057937 1.2057937 1.2384365 1.2384365 1.5979271 1.5979271 1.6073826 1.6073826 1.6638894 1.6638894 1.8226734 1.8226734 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 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46284 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392560 -3.2392560 -3.2138488 -3.2138488 -1.9851992 -1.9851992 -1.9847923 -1.9847923 -1.9825545 -1.9825545 -1.9798317 -1.9798317 -1.9790946 -1.9790946 -1.9786497 -1.9786497 -1.9769527 -1.9769527 -1.9755166 -1.9755166 -1.9744766 -1.9744766 -1.9729928 -1.9729928 -0.1537665 -0.1537665 -0.0120041 -0.0120041 0.1925556 0.1925556 0.2286699 0.2286699 0.4264805 0.4264805 0.4499626 0.4499626 0.5313733 0.5313733 0.5649542 0.5649542 0.6196154 0.6196154 0.6698844 0.6698844 0.8041440 0.8041440 0.8767075 0.8767075 0.9137976 0.9137976 1.0972408 1.0972408 1.1470507 1.1470507 1.2054952 1.2054952 1.2388447 1.2388447 1.5976668 1.5976668 1.6067940 1.6067940 1.6645653 1.6645653 1.8229298 1.8229298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46171 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392552 -3.2392552 -3.2138485 -3.2138485 -1.9851830 -1.9851830 -1.9847742 -1.9847742 -1.9825534 -1.9825534 -1.9798244 -1.9798244 -1.9790930 -1.9790930 -1.9786491 -1.9786491 -1.9769475 -1.9769475 -1.9755044 -1.9755044 -1.9744756 -1.9744756 -1.9729576 -1.9729576 -0.1537772 -0.1537772 -0.0119971 -0.0119971 0.1925815 0.1925815 0.2287026 0.2287026 0.4264533 0.4264533 0.4499891 0.4499891 0.5312257 0.5312257 0.5649912 0.5649912 0.6195886 0.6195886 0.6699214 0.6699214 0.8040520 0.8040520 0.8767312 0.8767312 0.9139252 0.9139252 1.0972805 1.0972805 1.1471092 1.1471092 1.2051967 1.2051967 1.2392580 1.2392580 1.5974053 1.5974053 1.6062022 1.6062022 1.6652505 1.6652505 1.8232006 1.8232006 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 70 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46059 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488864 -3.2488864 -3.2392552 -3.2392552 -3.2138485 -3.2138485 -1.9851830 -1.9851830 -1.9847743 -1.9847743 -1.9825534 -1.9825534 -1.9798244 -1.9798244 -1.9790931 -1.9790931 -1.9786491 -1.9786491 -1.9769474 -1.9769474 -1.9755044 -1.9755044 -1.9744757 -1.9744757 -1.9729576 -1.9729576 -0.1537882 -0.1537882 -0.0119899 -0.0119899 0.1926081 0.1926081 0.2287355 0.2287355 0.4264250 0.4264250 0.4500127 0.4500127 0.5310742 0.5310742 0.5650255 0.5650255 0.6195611 0.6195611 0.6699548 0.6699548 0.8039538 0.8039538 0.8767559 0.8767559 0.9140559 0.9140559 1.0973212 1.0973212 1.1471691 1.1471691 1.2048967 1.2048967 1.2396749 1.2396749 1.5971292 1.5971292 1.6056076 1.6056076 1.6659387 1.6659387 1.8234713 1.8234713 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 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45946 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392555 -3.2392555 -3.2138492 -3.2138492 -1.9851873 -1.9851873 -1.9847828 -1.9847828 -1.9825550 -1.9825550 -1.9798289 -1.9798289 -1.9790954 -1.9790954 -1.9786729 -1.9786729 -1.9769696 -1.9769696 -1.9755072 -1.9755072 -1.9744778 -1.9744778 -1.9729925 -1.9729925 -0.1537997 -0.1537997 -0.0119826 -0.0119826 0.1926354 0.1926354 0.2287694 0.2287694 0.4263943 0.4263943 0.4500362 0.4500362 0.5309187 0.5309187 0.5650568 0.5650568 0.6195315 0.6195315 0.6699875 0.6699875 0.8038502 0.8038502 0.8767807 0.8767807 0.9141875 0.9141875 1.0973623 1.0973623 1.1472297 1.1472297 1.2045961 1.2045961 1.2400938 1.2400938 1.5968429 1.5968429 1.6050099 1.6050099 1.6666321 1.6666321 1.8237444 1.8237444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45833 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488870 -3.2488870 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847990 -1.9847990 -1.9825581 -1.9825581 -1.9798375 -1.9798375 -1.9790962 -1.9790962 -1.9786803 -1.9786803 -1.9769705 -1.9769705 -1.9755077 -1.9755077 -1.9744780 -1.9744780 -1.9730326 -1.9730326 -0.1538114 -0.1538114 -0.0119752 -0.0119752 0.1926634 0.1926634 0.2288042 0.2288042 0.4263625 0.4263625 0.4500604 0.4500604 0.5307557 0.5307557 0.5650806 0.5650806 0.6195013 0.6195013 0.6700214 0.6700214 0.8037443 0.8037443 0.8768072 0.8768072 0.9143231 0.9143231 1.0974030 1.0974030 1.1472915 1.1472915 1.2042954 1.2042954 1.2405178 1.2405178 1.5965507 1.5965507 1.6044106 1.6044106 1.6673295 1.6673295 1.8240287 1.8240287 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45721 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847991 -1.9847991 -1.9825582 -1.9825582 -1.9798375 -1.9798375 -1.9790964 -1.9790964 -1.9786803 -1.9786803 -1.9769705 -1.9769705 -1.9755077 -1.9755077 -1.9744781 -1.9744781 -1.9730327 -1.9730327 -0.1538234 -0.1538234 -0.0119675 -0.0119675 0.1926923 0.1926923 0.2288399 0.2288399 0.4263321 0.4263321 0.4500857 0.4500857 0.5305928 0.5305928 0.5651164 0.5651164 0.6194715 0.6194715 0.6700573 0.6700573 0.8036384 0.8036384 0.8768350 0.8768350 0.9144629 0.9144629 1.0974472 1.0974472 1.1473557 1.1473557 1.2039949 1.2039949 1.2409464 1.2409464 1.5962509 1.5962509 1.6038101 1.6038101 1.6680337 1.6680337 1.8243202 1.8243202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45608 0.50000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488871 -3.2488871 -3.2392564 -3.2392564 -3.2138501 -3.2138501 -1.9851985 -1.9851985 -1.9847993 -1.9847993 -1.9825582 -1.9825582 -1.9798375 -1.9798375 -1.9790965 -1.9790965 -1.9786803 -1.9786803 -1.9769704 -1.9769704 -1.9755078 -1.9755078 -1.9744782 -1.9744782 -1.9730328 -1.9730328 -0.1538357 -0.1538357 -0.0119595 -0.0119595 0.1927221 0.1927221 0.2288766 0.2288766 0.4263010 0.4263010 0.4501117 0.4501117 0.5304263 0.5304263 0.5651526 0.5651526 0.6194410 0.6194410 0.6700940 0.6700940 0.8035300 0.8035300 0.8768639 0.8768639 0.9146058 0.9146058 1.0974926 1.0974926 1.1474213 1.1474213 1.2036945 1.2036945 1.2413785 1.2413785 1.5959431 1.5959431 1.6032084 1.6032084 1.6687428 1.6687428 1.8246185 1.8246185 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 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45495 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851796 -1.9851796 -1.9847976 -1.9847976 -1.9825196 -1.9825196 -1.9798325 -1.9798325 -1.9790817 -1.9790817 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754896 -1.9754896 -1.9744782 -1.9744782 -1.9730293 -1.9730293 -0.1538482 -0.1538482 -0.0119513 -0.0119513 0.1927526 0.1927526 0.2289143 0.2289143 0.4262724 0.4262724 0.4501383 0.4501383 0.5302571 0.5302571 0.5651929 0.5651929 0.6194115 0.6194115 0.6701340 0.6701340 0.8034198 0.8034198 0.8768947 0.8768947 0.9147553 0.9147553 1.0975392 1.0975392 1.1474884 1.1474884 1.2033950 1.2033950 1.2418149 1.2418149 1.5956277 1.5956277 1.6026069 1.6026069 1.6694584 1.6694584 1.8249432 1.8249432 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45383 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851796 -1.9851796 -1.9847977 -1.9847977 -1.9825196 -1.9825196 -1.9798326 -1.9798326 -1.9790819 -1.9790819 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754896 -1.9754896 -1.9744783 -1.9744783 -1.9730293 -1.9730293 -0.1538611 -0.1538611 -0.0119430 -0.0119430 0.1927839 0.1927839 0.2289529 0.2289529 0.4262398 0.4262398 0.4501654 0.4501654 0.5300832 0.5300832 0.5652300 0.5652300 0.6193794 0.6193794 0.6701724 0.6701724 0.8033064 0.8033064 0.8769258 0.8769258 0.9149041 0.9149041 1.0975869 1.0975869 1.1475567 1.1475567 1.2030956 1.2030956 1.2422538 1.2422538 1.5953037 1.5953037 1.6020037 1.6020037 1.6701764 1.6701764 1.8252549 1.8252549 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 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45270 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851797 -1.9851797 -1.9847979 -1.9847979 -1.9825197 -1.9825197 -1.9798326 -1.9798326 -1.9790820 -1.9790820 -1.9786793 -1.9786793 -1.9769692 -1.9769692 -1.9754897 -1.9754897 -1.9744784 -1.9744784 -1.9730294 -1.9730294 -0.1538743 -0.1538743 -0.0119345 -0.0119345 0.1928160 0.1928160 0.2289923 0.2289923 0.4262066 0.4262066 0.4501929 0.4501929 0.5299058 0.5299058 0.5652674 0.5652674 0.6193466 0.6193466 0.6702116 0.6702116 0.8031905 0.8031905 0.8769582 0.8769582 0.9150556 0.9150556 1.0976358 1.0976358 1.1476262 1.1476262 1.2027968 1.2027968 1.2426959 1.2426959 1.5949715 1.5949715 1.6014004 1.6014004 1.6708987 1.6708987 1.8255732 1.8255732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 70 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)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45158 0.50000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488867 -3.2488867 -3.2392562 -3.2392562 -3.2138499 -3.2138499 -1.9851797 -1.9851797 -1.9847980 -1.9847980 -1.9825197 -1.9825197 -1.9798325 -1.9798325 -1.9790822 -1.9790822 -1.9786792 -1.9786792 -1.9769691 -1.9769691 -1.9754898 -1.9754898 -1.9744785 -1.9744785 -1.9730294 -1.9730294 -0.1538879 -0.1538879 -0.0119258 -0.0119258 0.1928488 0.1928488 0.2290327 0.2290327 0.4261727 0.4261727 0.4502210 0.4502210 0.5297249 0.5297249 0.5653053 0.5653053 0.6193131 0.6193131 0.6702516 0.6702516 0.8030723 0.8030723 0.8769917 0.8769917 0.9152100 0.9152100 1.0976858 1.0976858 1.1476971 1.1476971 1.2024988 1.2024988 1.2431410 1.2431410 1.5946310 1.5946310 1.6007971 1.6007971 1.6716249 1.6716249 1.8258981 1.8258981 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45045 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851710 -1.9851710 -1.9847868 -1.9847868 -1.9825177 -1.9825177 -1.9798253 -1.9798253 -1.9790728 -1.9790728 -1.9786787 -1.9786787 -1.9769646 -1.9769646 -1.9754520 -1.9754520 -1.9744719 -1.9744719 -1.9730132 -1.9730132 -0.1539016 -0.1539016 -0.0119168 -0.0119168 0.1928825 0.1928825 0.2290746 0.2290746 0.4261382 0.4261382 0.4502512 0.4502512 0.5295405 0.5295405 0.5653483 0.5653483 0.6192790 0.6192790 0.6702988 0.6702988 0.8029531 0.8029531 0.8770264 0.8770264 0.9153671 0.9153671 1.0977370 1.0977370 1.1477695 1.1477695 1.2022022 1.2022022 1.2435892 1.2435892 1.5942825 1.5942825 1.6001947 1.6001947 1.6723602 1.6723602 1.8262360 1.8262360 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44932 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851711 -1.9851711 -1.9847869 -1.9847869 -1.9825177 -1.9825177 -1.9798253 -1.9798253 -1.9790730 -1.9790730 -1.9786787 -1.9786787 -1.9769646 -1.9769646 -1.9754522 -1.9754522 -1.9744720 -1.9744720 -1.9730132 -1.9730132 -0.1539157 -0.1539157 -0.0119077 -0.0119077 0.1929169 0.1929169 0.2291169 0.2291169 0.4261030 0.4261030 0.4502803 0.4502803 0.5293527 0.5293527 0.5653868 0.5653868 0.6192440 0.6192440 0.6703403 0.6703403 0.8028301 0.8028301 0.8770623 0.8770623 0.9155269 0.9155269 1.0977893 1.0977893 1.1478428 1.1478428 1.2019063 1.2019063 1.2440402 1.2440402 1.5939250 1.5939250 1.5995928 1.5995928 1.6730939 1.6730939 1.8265737 1.8265737 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 70 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44820 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488866 -3.2488866 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851711 -1.9851711 -1.9847871 -1.9847871 -1.9825178 -1.9825178 -1.9798254 -1.9798254 -1.9790732 -1.9790732 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754523 -1.9754523 -1.9744721 -1.9744721 -1.9730133 -1.9730133 -0.1539302 -0.1539302 -0.0118985 -0.0118985 0.1929521 0.1929521 0.2291600 0.2291600 0.4260670 0.4260670 0.4503099 0.4503099 0.5291614 0.5291614 0.5654254 0.5654254 0.6192083 0.6192083 0.6703827 0.6703827 0.8027047 0.8027047 0.8770995 0.8770995 0.9156893 0.9156893 1.0978428 1.0978428 1.1479173 1.1479173 1.2016116 1.2016116 1.2444939 1.2444939 1.5935587 1.5935587 1.5989921 1.5989921 1.6738311 1.6738311 1.8269177 1.8269177 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44707 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851712 -1.9851712 -1.9847873 -1.9847873 -1.9825178 -1.9825178 -1.9798254 -1.9798254 -1.9790734 -1.9790734 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754525 -1.9754525 -1.9744722 -1.9744722 -1.9730133 -1.9730133 -0.1539449 -0.1539449 -0.0118890 -0.0118890 0.1929881 0.1929881 0.2292040 0.2292040 0.4260305 0.4260305 0.4503400 0.4503400 0.5289668 0.5289668 0.5654643 0.5654643 0.6191718 0.6191718 0.6704258 0.6704258 0.8025770 0.8025770 0.8771379 0.8771379 0.9158543 0.9158543 1.0978974 1.0978974 1.1479929 1.1479929 1.2013182 1.2013182 1.2449503 1.2449503 1.5931836 1.5931836 1.5983930 1.5983930 1.6745716 1.6745716 1.8272679 1.8272679 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44595 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138495 -3.2138495 -1.9851712 -1.9851712 -1.9847875 -1.9847875 -1.9825179 -1.9825179 -1.9798254 -1.9798254 -1.9790736 -1.9790736 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754527 -1.9754527 -1.9744723 -1.9744723 -1.9730134 -1.9730134 -0.1539599 -0.1539599 -0.0118793 -0.0118793 0.1930249 0.1930249 0.2292490 0.2292490 0.4259932 0.4259932 0.4503706 0.4503706 0.5287688 0.5287688 0.5655035 0.5655035 0.6191346 0.6191346 0.6704697 0.6704697 0.8024470 0.8024470 0.8771776 0.8771776 0.9160219 0.9160219 1.0979532 1.0979532 1.1480697 1.1480697 1.2010264 1.2010264 1.2454093 1.2454093 1.5927994 1.5927994 1.5977958 1.5977958 1.6753154 1.6753154 1.8276242 1.8276242 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44482 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847876 -1.9847876 -1.9825179 -1.9825179 -1.9798254 -1.9798254 -1.9790738 -1.9790738 -1.9786786 -1.9786786 -1.9769645 -1.9769645 -1.9754529 -1.9754529 -1.9744725 -1.9744725 -1.9730134 -1.9730134 -0.1539752 -0.1539752 -0.0118695 -0.0118695 0.1930625 0.1930625 0.2292948 0.2292948 0.4259554 0.4259554 0.4504017 0.4504017 0.5285676 0.5285676 0.5655428 0.5655428 0.6190967 0.6190967 0.6705143 0.6705143 0.8023147 0.8023147 0.8772186 0.8772186 0.9161919 0.9161919 1.0980101 1.0980101 1.1481474 1.1481474 1.2007361 1.2007361 1.2458708 1.2458708 1.5924059 1.5924059 1.5972010 1.5972010 1.6760623 1.6760623 1.8279866 1.8279866 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44369 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847878 -1.9847878 -1.9825180 -1.9825180 -1.9798254 -1.9798254 -1.9790740 -1.9790740 -1.9786785 -1.9786785 -1.9769645 -1.9769645 -1.9754531 -1.9754531 -1.9744726 -1.9744726 -1.9730134 -1.9730134 -0.1539909 -0.1539909 -0.0118594 -0.0118594 0.1931009 0.1931009 0.2293415 0.2293415 0.4259169 0.4259169 0.4504332 0.4504332 0.5283631 0.5283631 0.5655822 0.5655822 0.6190580 0.6190580 0.6705597 0.6705597 0.8021801 0.8021801 0.8772608 0.8772608 0.9163643 0.9163643 1.0980681 1.0980681 1.1482263 1.1482263 1.2004475 1.2004475 1.2463348 1.2463348 1.5920030 1.5920030 1.5966089 1.5966089 1.6768122 1.6768122 1.8283550 1.8283550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44257 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847880 -1.9847880 -1.9825181 -1.9825181 -1.9798254 -1.9798254 -1.9790742 -1.9790742 -1.9786785 -1.9786785 -1.9769645 -1.9769645 -1.9754533 -1.9754533 -1.9744727 -1.9744727 -1.9730134 -1.9730134 -0.1540068 -0.1540068 -0.0118492 -0.0118492 0.1931400 0.1931400 0.2293892 0.2293892 0.4258777 0.4258777 0.4504652 0.4504652 0.5281554 0.5281554 0.5656218 0.5656218 0.6190187 0.6190187 0.6706058 0.6706058 0.8020434 0.8020434 0.8773044 0.8773044 0.9165391 0.9165391 1.0981273 1.0981273 1.1483060 1.1483060 1.2001607 1.2001607 1.2468012 1.2468012 1.5915903 1.5915903 1.5960200 1.5960200 1.6775650 1.6775650 1.8287293 1.8287293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44144 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847882 -1.9847882 -1.9825181 -1.9825181 -1.9798254 -1.9798254 -1.9790745 -1.9790745 -1.9786785 -1.9786785 -1.9769644 -1.9769644 -1.9754535 -1.9754535 -1.9744728 -1.9744728 -1.9730134 -1.9730134 -0.1540230 -0.1540230 -0.0118388 -0.0118388 0.1931800 0.1931800 0.2294377 0.2294377 0.4258380 0.4258380 0.4504977 0.4504977 0.5279445 0.5279445 0.5656615 0.5656615 0.6189786 0.6189786 0.6706526 0.6706526 0.8019044 0.8019044 0.8773493 0.8773493 0.9167163 0.9167163 1.0981877 1.0981877 1.1483868 1.1483868 1.1998758 1.1998758 1.2472699 1.2472699 1.5911678 1.5911678 1.5954345 1.5954345 1.6783205 1.6783205 1.8291094 1.8291094 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 70 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)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44032 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847884 -1.9847884 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790747 -1.9790747 -1.9786784 -1.9786784 -1.9769644 -1.9769644 -1.9754537 -1.9754537 -1.9744730 -1.9744730 -1.9730135 -1.9730135 -0.1540395 -0.1540395 -0.0118282 -0.0118282 0.1932208 0.1932208 0.2294871 0.2294871 0.4257976 0.4257976 0.4505306 0.4505306 0.5277305 0.5277305 0.5657012 0.5657012 0.6189378 0.6189378 0.6707001 0.6707001 0.8017633 0.8017633 0.8773956 0.8773956 0.9168957 0.9168957 1.0982492 1.0982492 1.1484684 1.1484684 1.1995930 1.1995930 1.2477408 1.2477408 1.5907351 1.5907351 1.5948530 1.5948530 1.6790787 1.6790787 1.8294953 1.8294953 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43919 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847885 -1.9847885 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790749 -1.9790749 -1.9786784 -1.9786784 -1.9769644 -1.9769644 -1.9754539 -1.9754539 -1.9744731 -1.9744731 -1.9730135 -1.9730135 -0.1540563 -0.1540563 -0.0118174 -0.0118174 0.1932623 0.1932623 0.2295375 0.2295375 0.4257567 0.4257567 0.4505639 0.4505639 0.5275135 0.5275135 0.5657411 0.5657411 0.6188963 0.6188963 0.6707483 0.6707483 0.8016200 0.8016200 0.8774432 0.8774432 0.9170774 0.9170774 1.0983118 1.0983118 1.1485509 1.1485509 1.1993123 1.1993123 1.2482140 1.2482140 1.5902921 1.5902921 1.5942756 1.5942756 1.6798396 1.6798396 1.8298868 1.8298868 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43806 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847887 -1.9847887 -1.9825182 -1.9825182 -1.9798254 -1.9798254 -1.9790751 -1.9790751 -1.9786784 -1.9786784 -1.9769643 -1.9769643 -1.9754541 -1.9754541 -1.9744732 -1.9744732 -1.9730135 -1.9730135 -0.1540734 -0.1540734 -0.0118065 -0.0118065 0.1933046 0.1933046 0.2295887 0.2295887 0.4257151 0.4257151 0.4505976 0.4505976 0.5272933 0.5272933 0.5657809 0.5657809 0.6188542 0.6188542 0.6707972 0.6707972 0.8014746 0.8014746 0.8774923 0.8774923 0.9172612 0.9172612 1.0983756 1.0983756 1.1486341 1.1486341 1.1990338 1.1990338 1.2486892 1.2486892 1.5898386 1.5898386 1.5937028 1.5937028 1.6806029 1.6806029 1.8302838 1.8302838 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43694 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847889 -1.9847889 -1.9825183 -1.9825183 -1.9798254 -1.9798254 -1.9790753 -1.9790753 -1.9786783 -1.9786783 -1.9769643 -1.9769643 -1.9754543 -1.9754543 -1.9744734 -1.9744734 -1.9730135 -1.9730135 -0.1540908 -0.1540908 -0.0117953 -0.0117953 0.1933478 0.1933478 0.2296408 0.2296408 0.4256730 0.4256730 0.4506317 0.4506317 0.5270702 0.5270702 0.5658208 0.5658208 0.6188113 0.6188113 0.6708467 0.6708467 0.8013272 0.8013272 0.8775427 0.8775427 0.9174472 0.9174472 1.0984405 1.0984405 1.1487181 1.1487181 1.1987577 1.1987577 1.2491666 1.2491666 1.5893745 1.5893745 1.5931348 1.5931348 1.6813686 1.6813686 1.8306864 1.8306864 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43581 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847891 -1.9847891 -1.9825183 -1.9825183 -1.9798254 -1.9798254 -1.9790755 -1.9790755 -1.9786783 -1.9786783 -1.9769643 -1.9769643 -1.9754545 -1.9754545 -1.9744735 -1.9744735 -1.9730135 -1.9730135 -0.1541085 -0.1541085 -0.0117840 -0.0117840 0.1933917 0.1933917 0.2296937 0.2296937 0.4256303 0.4256303 0.4506662 0.4506662 0.5268441 0.5268441 0.5658606 0.5658606 0.6187677 0.6187677 0.6708969 0.6708969 0.8011777 0.8011777 0.8775945 0.8775945 0.9176352 0.9176352 1.0985065 1.0985065 1.1488029 1.1488029 1.1984840 1.1984840 1.2496461 1.2496461 1.5888998 1.5888998 1.5925717 1.5925717 1.6821367 1.6821367 1.8310943 1.8310943 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 70 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)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43468 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847893 -1.9847893 -1.9825184 -1.9825184 -1.9798254 -1.9798254 -1.9790757 -1.9790757 -1.9786782 -1.9786782 -1.9769643 -1.9769643 -1.9754547 -1.9754547 -1.9744736 -1.9744736 -1.9730135 -1.9730135 -0.1541265 -0.1541265 -0.0117725 -0.0117725 0.1934365 0.1934365 0.2297476 0.2297476 0.4255870 0.4255870 0.4507011 0.4507011 0.5266151 0.5266151 0.5659004 0.5659004 0.6187234 0.6187234 0.6709478 0.6709478 0.8010262 0.8010262 0.8776477 0.8776477 0.9178253 0.9178253 1.0985737 1.0985737 1.1488882 1.1488882 1.1982128 1.1982128 1.2501275 1.2501275 1.5884145 1.5884145 1.5920137 1.5920137 1.6829070 1.6829070 1.8315076 1.8315076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43356 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847895 -1.9847895 -1.9825184 -1.9825184 -1.9798253 -1.9798253 -1.9790759 -1.9790759 -1.9786782 -1.9786782 -1.9769642 -1.9769642 -1.9754550 -1.9754550 -1.9744738 -1.9744738 -1.9730135 -1.9730135 -0.1541448 -0.1541448 -0.0117608 -0.0117608 0.1934820 0.1934820 0.2298023 0.2298023 0.4255431 0.4255431 0.4507364 0.4507364 0.5263832 0.5263832 0.5659402 0.5659402 0.6186785 0.6186785 0.6709993 0.6709993 0.8008726 0.8008726 0.8777024 0.8777024 0.9180173 0.9180173 1.0986420 1.0986420 1.1489742 1.1489742 1.1979443 1.1979443 1.2506110 1.2506110 1.5879187 1.5879187 1.5914608 1.5914608 1.6836795 1.6836795 1.8319260 1.8319260 1.9997093 1.9997093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43243 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847897 -1.9847897 -1.9825185 -1.9825185 -1.9798253 -1.9798253 -1.9790761 -1.9790761 -1.9786782 -1.9786782 -1.9769642 -1.9769642 -1.9754552 -1.9754552 -1.9744739 -1.9744739 -1.9730134 -1.9730134 -0.1541633 -0.1541633 -0.0117490 -0.0117490 0.1935283 0.1935283 0.2298579 0.2298579 0.4254987 0.4254987 0.4507721 0.4507721 0.5261484 0.5261484 0.5659798 0.5659798 0.6186329 0.6186329 0.6710515 0.6710515 0.8007172 0.8007172 0.8777585 0.8777585 0.9182113 0.9182113 1.0987115 1.0987115 1.1490607 1.1490607 1.1976785 1.1976785 1.2510963 1.2510963 1.5874126 1.5874126 1.5909130 1.5909130 1.6844542 1.6844542 1.8323496 1.8323496 1.9986925 1.9986925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43131 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847899 -1.9847899 -1.9825185 -1.9825185 -1.9798253 -1.9798253 -1.9790764 -1.9790764 -1.9786781 -1.9786781 -1.9769641 -1.9769641 -1.9754554 -1.9754554 -1.9744741 -1.9744741 -1.9730134 -1.9730134 -0.1541822 -0.1541822 -0.0117370 -0.0117370 0.1935755 0.1935755 0.2299144 0.2299144 0.4254538 0.4254538 0.4508081 0.4508081 0.5259108 0.5259108 0.5660194 0.5660194 0.6185866 0.6185866 0.6711042 0.6711042 0.8005597 0.8005597 0.8778160 0.8778160 0.9184071 0.9184071 1.0987821 1.0987821 1.1491477 1.1491477 1.1974156 1.1974156 1.2515835 1.2515835 1.5868965 1.5868965 1.5903700 1.5903700 1.6852309 1.6852309 1.8327783 1.8327783 1.9976686 1.9976686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43018 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847901 -1.9847901 -1.9825186 -1.9825186 -1.9798253 -1.9798253 -1.9790766 -1.9790766 -1.9786781 -1.9786781 -1.9769641 -1.9769641 -1.9754556 -1.9754556 -1.9744742 -1.9744742 -1.9730134 -1.9730134 -0.1542013 -0.1542013 -0.0117248 -0.0117248 0.1936234 0.1936234 0.2299717 0.2299717 0.4254083 0.4254083 0.4508444 0.4508444 0.5256704 0.5256704 0.5660589 0.5660589 0.6185396 0.6185396 0.6711576 0.6711576 0.8004004 0.8004004 0.8778750 0.8778750 0.9186048 0.9186048 1.0988538 1.0988538 1.1492351 1.1492351 1.1971555 1.1971555 1.2520726 1.2520726 1.5863708 1.5863708 1.5898315 1.5898315 1.6860097 1.6860097 1.8332119 1.8332119 1.9966378 1.9966378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42905 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847903 -1.9847903 -1.9825186 -1.9825186 -1.9798252 -1.9798252 -1.9790768 -1.9790768 -1.9786780 -1.9786780 -1.9769641 -1.9769641 -1.9754558 -1.9754558 -1.9744744 -1.9744744 -1.9730134 -1.9730134 -0.1542207 -0.1542207 -0.0117124 -0.0117124 0.1936722 0.1936722 0.2300299 0.2300299 0.4253623 0.4253623 0.4508811 0.4508811 0.5254272 0.5254272 0.5660982 0.5660982 0.6184919 0.6184919 0.6712115 0.6712115 0.8002392 0.8002392 0.8779355 0.8779355 0.9188043 0.9188043 1.0989266 1.0989266 1.1493229 1.1493229 1.1968985 1.1968985 1.2525635 1.2525635 1.5858359 1.5858359 1.5892973 1.5892973 1.6867903 1.6867903 1.8336504 1.8336504 1.9956002 1.9956002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42793 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847905 -1.9847905 -1.9825187 -1.9825187 -1.9798252 -1.9798252 -1.9790770 -1.9790770 -1.9786780 -1.9786780 -1.9769640 -1.9769640 -1.9754561 -1.9754561 -1.9744745 -1.9744745 -1.9730134 -1.9730134 -0.1542404 -0.1542404 -0.0116999 -0.0116999 0.1937217 0.1937217 0.2300889 0.2300889 0.4253157 0.4253157 0.4509182 0.4509182 0.5251814 0.5251814 0.5661373 0.5661373 0.6184436 0.6184436 0.6712661 0.6712661 0.8000762 0.8000762 0.8779974 0.8779974 0.9190054 0.9190054 1.0990005 1.0990005 1.1494110 1.1494110 1.1966447 1.1966447 1.2530562 1.2530562 1.5852925 1.5852925 1.5887669 1.5887669 1.6875729 1.6875729 1.8340936 1.8340936 1.9945562 1.9945562 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42680 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392554 -3.2392554 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847908 -1.9847908 -1.9825187 -1.9825187 -1.9798252 -1.9798252 -1.9790772 -1.9790772 -1.9786779 -1.9786779 -1.9769640 -1.9769640 -1.9754563 -1.9754563 -1.9744747 -1.9744747 -1.9730133 -1.9730133 -0.1542604 -0.1542604 -0.0116872 -0.0116872 0.1937721 0.1937721 0.2301488 0.2301488 0.4252687 0.4252687 0.4509555 0.4509555 0.5249329 0.5249329 0.5661763 0.5661763 0.6183946 0.6183946 0.6713212 0.6713212 0.7999113 0.7999113 0.8780609 0.8780609 0.9192083 0.9192083 1.0990756 1.0990756 1.1494993 1.1494993 1.1963940 1.1963940 1.2535506 1.2535506 1.5847410 1.5847410 1.5882399 1.5882399 1.6883574 1.6883574 1.8345415 1.8345415 1.9935058 1.9935058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42568 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847910 -1.9847910 -1.9825187 -1.9825187 -1.9798251 -1.9798251 -1.9790774 -1.9790774 -1.9786779 -1.9786779 -1.9769639 -1.9769639 -1.9754565 -1.9754565 -1.9744748 -1.9744748 -1.9730133 -1.9730133 -0.1542806 -0.1542806 -0.0116743 -0.0116743 0.1938232 0.1938232 0.2302096 0.2302096 0.4252211 0.4252211 0.4509931 0.4509931 0.5246817 0.5246817 0.5662151 0.5662151 0.6183449 0.6183449 0.6713769 0.6713769 0.7997446 0.7997446 0.8781258 0.8781258 0.9194128 0.9194128 1.0991518 1.0991518 1.1495878 1.1495878 1.1961466 1.1961466 1.2540467 1.2540467 1.5841821 1.5841821 1.5877157 1.5877157 1.6891436 1.6891436 1.8349940 1.8349940 1.9924494 1.9924494 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42455 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847912 -1.9847912 -1.9825188 -1.9825188 -1.9798251 -1.9798251 -1.9790777 -1.9790777 -1.9786778 -1.9786778 -1.9769639 -1.9769639 -1.9754567 -1.9754567 -1.9744750 -1.9744750 -1.9730133 -1.9730133 -0.1543011 -0.1543011 -0.0116613 -0.0116613 0.1938752 0.1938752 0.2302712 0.2302712 0.4251730 0.4251730 0.4510311 0.4510311 0.5244279 0.5244279 0.5662537 0.5662537 0.6182946 0.6182946 0.6714332 0.6714332 0.7995762 0.7995762 0.8781922 0.8781922 0.9196189 0.9196189 1.0992291 1.0992291 1.1496764 1.1496764 1.1959027 1.1959027 1.2545445 1.2545445 1.5836164 1.5836164 1.5871939 1.5871939 1.6899316 1.6899316 1.8354510 1.8354510 1.9913871 1.9913871 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42342 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847914 -1.9847914 -1.9825188 -1.9825188 -1.9798250 -1.9798250 -1.9790779 -1.9790779 -1.9786778 -1.9786778 -1.9769638 -1.9769638 -1.9754570 -1.9754570 -1.9744752 -1.9744752 -1.9730132 -1.9730132 -0.1543219 -0.1543219 -0.0116481 -0.0116481 0.1939280 0.1939280 0.2303336 0.2303336 0.4251244 0.4251244 0.4510693 0.4510693 0.5241716 0.5241716 0.5662920 0.5662920 0.6182436 0.6182436 0.6714900 0.6714900 0.7994061 0.7994061 0.8782602 0.8782602 0.9198265 0.9198265 1.0993075 1.0993075 1.1497651 1.1497651 1.1956623 1.1956623 1.2550440 1.2550440 1.5830444 1.5830444 1.5866739 1.5866739 1.6907213 1.6907213 1.8359124 1.8359124 1.9903190 1.9903190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42230 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847916 -1.9847916 -1.9825188 -1.9825188 -1.9798250 -1.9798250 -1.9790781 -1.9790781 -1.9786777 -1.9786777 -1.9769638 -1.9769638 -1.9754572 -1.9754572 -1.9744753 -1.9744753 -1.9730132 -1.9730132 -0.1543430 -0.1543430 -0.0116347 -0.0116347 0.1939816 0.1939816 0.2303969 0.2303969 0.4250754 0.4250754 0.4511078 0.4511078 0.5239127 0.5239127 0.5663301 0.5663301 0.6181920 0.6181920 0.6715473 0.6715473 0.7992343 0.7992343 0.8783296 0.8783296 0.9200356 0.9200356 1.0993871 1.0993871 1.1498537 1.1498537 1.1954255 1.1954255 1.2555452 1.2555452 1.5824669 1.5824669 1.5861553 1.5861553 1.6915126 1.6915126 1.8363781 1.8363781 1.9892454 1.9892454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42117 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847919 -1.9847919 -1.9825189 -1.9825189 -1.9798249 -1.9798249 -1.9790783 -1.9790783 -1.9786777 -1.9786777 -1.9769637 -1.9769637 -1.9754574 -1.9754574 -1.9744755 -1.9744755 -1.9730131 -1.9730131 -0.1543644 -0.1543644 -0.0116212 -0.0116212 0.1940360 0.1940360 0.2304611 0.2304611 0.4250258 0.4250258 0.4511465 0.4511465 0.5236513 0.5236513 0.5663680 0.5663680 0.6181397 0.6181397 0.6716051 0.6716051 0.7990608 0.7990608 0.8784006 0.8784006 0.9202462 0.9202462 1.0994677 1.0994677 1.1499422 1.1499422 1.1951924 1.1951924 1.2560479 1.2560479 1.5818843 1.5818843 1.5856376 1.5856376 1.6923056 1.6923056 1.8368479 1.8368479 1.9881665 1.9881665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42005 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847921 -1.9847921 -1.9825189 -1.9825189 -1.9798249 -1.9798249 -1.9790786 -1.9790786 -1.9786776 -1.9786776 -1.9769637 -1.9769637 -1.9754577 -1.9754577 -1.9744757 -1.9744757 -1.9730131 -1.9730131 -0.1543860 -0.1543860 -0.0116075 -0.0116075 0.1940912 0.1940912 0.2305260 0.2305260 0.4249758 0.4249758 0.4511855 0.4511855 0.5233875 0.5233875 0.5664056 0.5664056 0.6180868 0.6180868 0.6716635 0.6716635 0.7988857 0.7988857 0.8784731 0.8784731 0.9204582 0.9204582 1.0995495 1.0995495 1.1500305 1.1500305 1.1949631 1.1949631 1.2565523 1.2565523 1.5812972 1.5812972 1.5851203 1.5851203 1.6931001 1.6931001 1.8373219 1.8373219 1.9870823 1.9870823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41892 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847923 -1.9847923 -1.9825190 -1.9825190 -1.9798248 -1.9798248 -1.9790788 -1.9790788 -1.9786776 -1.9786776 -1.9769636 -1.9769636 -1.9754579 -1.9754579 -1.9744758 -1.9744758 -1.9730130 -1.9730130 -0.1544079 -0.1544079 -0.0115937 -0.0115937 0.1941472 0.1941472 0.2305918 0.2305918 0.4249254 0.4249254 0.4512248 0.4512248 0.5231212 0.5231212 0.5664429 0.5664429 0.6180332 0.6180332 0.6717223 0.6717223 0.7987090 0.7987090 0.8785471 0.8785471 0.9206715 0.9206715 1.0996324 1.0996324 1.1501186 1.1501186 1.1947377 1.1947377 1.2570582 1.2570582 1.5807061 1.5807061 1.5846032 1.5846032 1.6938962 1.6938962 1.8377999 1.8377999 1.9859932 1.9859932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41779 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847925 -1.9847925 -1.9825190 -1.9825190 -1.9798248 -1.9798248 -1.9790790 -1.9790790 -1.9786775 -1.9786775 -1.9769635 -1.9769635 -1.9754581 -1.9754581 -1.9744760 -1.9744760 -1.9730130 -1.9730130 -0.1544301 -0.1544301 -0.0115797 -0.0115797 0.1942041 0.1942041 0.2306585 0.2306585 0.4248744 0.4248744 0.4512643 0.4512643 0.5228526 0.5228526 0.5664799 0.5664799 0.6179790 0.6179790 0.6717817 0.6717817 0.7985307 0.7985307 0.8786226 0.8786226 0.9208861 0.9208861 1.0997164 1.0997164 1.1502063 1.1502063 1.1945164 1.1945164 1.2575656 1.2575656 1.5801114 1.5801114 1.5840857 1.5840857 1.6946938 1.6946938 1.8382818 1.8382818 1.9848993 1.9848993 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41667 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847928 -1.9847928 -1.9825190 -1.9825190 -1.9798247 -1.9798247 -1.9790792 -1.9790792 -1.9786774 -1.9786774 -1.9769635 -1.9769635 -1.9754584 -1.9754584 -1.9744762 -1.9744762 -1.9730129 -1.9730129 -0.1544525 -0.1544525 -0.0115655 -0.0115655 0.1942618 0.1942618 0.2307259 0.2307259 0.4248231 0.4248231 0.4513040 0.4513040 0.5225815 0.5225815 0.5665165 0.5665165 0.6179241 0.6179241 0.6718415 0.6718415 0.7983509 0.7983509 0.8786997 0.8786997 0.9211020 0.9211020 1.0998014 1.0998014 1.1502936 1.1502936 1.1942991 1.1942991 1.2580746 1.2580746 1.5795135 1.5795135 1.5835677 1.5835677 1.6954928 1.6954928 1.8387675 1.8387675 1.9838006 1.9838006 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41554 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847930 -1.9847930 -1.9825191 -1.9825191 -1.9798247 -1.9798247 -1.9790795 -1.9790795 -1.9786774 -1.9786774 -1.9769634 -1.9769634 -1.9754586 -1.9754586 -1.9744764 -1.9744764 -1.9730128 -1.9730128 -0.1544752 -0.1544752 -0.0115512 -0.0115512 0.1943202 0.1943202 0.2307942 0.2307942 0.4247712 0.4247712 0.4513439 0.4513439 0.5223082 0.5223082 0.5665529 0.5665529 0.6178687 0.6178687 0.6719018 0.6719018 0.7981696 0.7981696 0.8787783 0.8787783 0.9213191 0.9213191 1.0998876 1.0998876 1.1503805 1.1503805 1.1940861 1.1940861 1.2585850 1.2585850 1.5789129 1.5789129 1.5830487 1.5830487 1.6962933 1.6962933 1.8392569 1.8392569 1.9826974 1.9826974 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41441 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851717 -1.9851717 -1.9847933 -1.9847933 -1.9825191 -1.9825191 -1.9798246 -1.9798246 -1.9790797 -1.9790797 -1.9786773 -1.9786773 -1.9769634 -1.9769634 -1.9754589 -1.9754589 -1.9744765 -1.9744765 -1.9730128 -1.9730128 -0.1544982 -0.1544982 -0.0115367 -0.0115367 0.1943795 0.1943795 0.2308633 0.2308633 0.4247190 0.4247190 0.4513840 0.4513840 0.5220325 0.5220325 0.5665889 0.5665889 0.6178125 0.6178125 0.6719625 0.6719625 0.7979867 0.7979867 0.8788585 0.8788585 0.9215374 0.9215374 1.0999749 1.0999749 1.1504667 1.1504667 1.1938774 1.1938774 1.2590970 1.2590970 1.5783098 1.5783098 1.5825287 1.5825287 1.6970952 1.6970952 1.8397499 1.8397499 1.9815898 1.9815898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41329 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847935 -1.9847935 -1.9825191 -1.9825191 -1.9798245 -1.9798245 -1.9790799 -1.9790799 -1.9786773 -1.9786773 -1.9769633 -1.9769633 -1.9754591 -1.9754591 -1.9744767 -1.9744767 -1.9730127 -1.9730127 -0.1545214 -0.1545214 -0.0115221 -0.0115221 0.1944396 0.1944396 0.2309332 0.2309332 0.4246663 0.4246663 0.4514242 0.4514242 0.5217545 0.5217545 0.5666245 0.5666245 0.6177558 0.6177558 0.6720237 0.6720237 0.7978025 0.7978025 0.8789401 0.8789401 0.9217569 0.9217569 1.1000633 1.1000633 1.1505523 1.1505523 1.1936731 1.1936731 1.2596104 1.2596104 1.5777045 1.5777045 1.5820073 1.5820073 1.6978984 1.6978984 1.8402465 1.8402465 1.9804781 1.9804781 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41216 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847937 -1.9847937 -1.9825192 -1.9825192 -1.9798244 -1.9798244 -1.9790802 -1.9790802 -1.9786772 -1.9786772 -1.9769632 -1.9769632 -1.9754594 -1.9754594 -1.9744769 -1.9744769 -1.9730126 -1.9730126 -0.1545449 -0.1545449 -0.0115073 -0.0115073 0.1945006 0.1945006 0.2310039 0.2310039 0.4246132 0.4246132 0.4514647 0.4514647 0.5214744 0.5214744 0.5666598 0.5666598 0.6176985 0.6176985 0.6720853 0.6720853 0.7976168 0.7976168 0.8790234 0.8790234 0.9219774 0.9219774 1.1001528 1.1001528 1.1506372 1.1506372 1.1934734 1.1934734 1.2601253 1.2601253 1.5770974 1.5770974 1.5814843 1.5814843 1.6987029 1.6987029 1.8407463 1.8407463 1.9793622 1.9793622 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 72 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= 0.50000 0.41104 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847940 -1.9847940 -1.9825192 -1.9825192 -1.9798244 -1.9798244 -1.9790804 -1.9790804 -1.9786771 -1.9786771 -1.9769631 -1.9769631 -1.9754596 -1.9754596 -1.9744771 -1.9744771 -1.9730125 -1.9730125 -0.1545687 -0.1545687 -0.0114923 -0.0114923 0.1945623 0.1945623 0.2310754 0.2310754 0.4245597 0.4245597 0.4515053 0.4515053 0.5211920 0.5211920 0.5666947 0.5666947 0.6176405 0.6176405 0.6721473 0.6721473 0.7974298 0.7974298 0.8791081 0.8791081 0.9221990 0.9221990 1.1002433 1.1002433 1.1507212 1.1507212 1.1932782 1.1932782 1.2606416 1.2606416 1.5764886 1.5764886 1.5809597 1.5809597 1.6995088 1.6995088 1.8412495 1.8412495 1.9782424 1.9782424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40991 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851716 -1.9851716 -1.9847942 -1.9847942 -1.9825192 -1.9825192 -1.9798243 -1.9798243 -1.9790806 -1.9790806 -1.9786771 -1.9786771 -1.9769631 -1.9769631 -1.9754599 -1.9754599 -1.9744773 -1.9744773 -1.9730124 -1.9730124 -0.1545927 -0.1545927 -0.0114773 -0.0114773 0.1946249 0.1946249 0.2311477 0.2311477 0.4245058 0.4245058 0.4515461 0.4515461 0.5209074 0.5209074 0.5667292 0.5667292 0.6175819 0.6175819 0.6722098 0.6722098 0.7972414 0.7972414 0.8791944 0.8791944 0.9224216 0.9224216 1.1003350 1.1003350 1.1508043 1.1508043 1.1930879 1.1930879 1.2611593 1.2611593 1.5758784 1.5758784 1.5804333 1.5804333 1.7003159 1.7003159 1.8417559 1.8417559 1.9771187 1.9771187 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40878 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847945 -1.9847945 -1.9825193 -1.9825193 -1.9798242 -1.9798242 -1.9790809 -1.9790809 -1.9786770 -1.9786770 -1.9769630 -1.9769630 -1.9754601 -1.9754601 -1.9744775 -1.9744775 -1.9730124 -1.9730124 -0.1546170 -0.1546170 -0.0114620 -0.0114620 0.1946883 0.1946883 0.2312208 0.2312208 0.4244515 0.4244515 0.4515871 0.4515871 0.5206208 0.5206208 0.5667633 0.5667633 0.6175227 0.6175227 0.6722726 0.6722726 0.7970517 0.7970517 0.8792822 0.8792822 0.9226451 0.9226451 1.1004277 1.1004277 1.1508864 1.1508864 1.1929024 1.1929024 1.2616784 1.2616784 1.5752669 1.5752669 1.5799050 1.5799050 1.7011242 1.7011242 1.8422653 1.8422653 1.9759914 1.9759914 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40766 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847947 -1.9847947 -1.9825193 -1.9825193 -1.9798241 -1.9798241 -1.9790811 -1.9790811 -1.9786769 -1.9786769 -1.9769629 -1.9769629 -1.9754604 -1.9754604 -1.9744776 -1.9744776 -1.9730123 -1.9730123 -0.1546415 -0.1546415 -0.0114467 -0.0114467 0.1947525 0.1947525 0.2312947 0.2312947 0.4243968 0.4243968 0.4516281 0.4516281 0.5203320 0.5203320 0.5667970 0.5667970 0.6174629 0.6174629 0.6723358 0.6723358 0.7968606 0.7968606 0.8793716 0.8793716 0.9228696 0.9228696 1.1005215 1.1005215 1.1509674 1.1509674 1.1927218 1.1927218 1.2621989 1.2621989 1.5746544 1.5746544 1.5793747 1.5793747 1.7019338 1.7019338 1.8427777 1.8427777 1.9748605 1.9748605 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40653 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851715 -1.9851715 -1.9847950 -1.9847950 -1.9825193 -1.9825193 -1.9798240 -1.9798240 -1.9790814 -1.9790814 -1.9786769 -1.9786769 -1.9769629 -1.9769629 -1.9754607 -1.9754607 -1.9744778 -1.9744778 -1.9730122 -1.9730122 -0.1546663 -0.1546663 -0.0114311 -0.0114311 0.1948176 0.1948176 0.2313694 0.2313694 0.4243418 0.4243418 0.4516693 0.4516693 0.5200411 0.5200411 0.5668303 0.5668303 0.6174025 0.6174025 0.6723994 0.6723994 0.7966684 0.7966684 0.8794625 0.8794625 0.9230950 0.9230950 1.1006164 1.1006164 1.1510472 1.1510472 1.1925463 1.1925463 1.2627208 1.2627208 1.5740410 1.5740410 1.5788423 1.5788423 1.7027445 1.7027445 1.8432929 1.8432929 1.9737263 1.9737263 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40541 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847952 -1.9847952 -1.9825193 -1.9825193 -1.9798239 -1.9798239 -1.9790816 -1.9790816 -1.9786768 -1.9786768 -1.9769628 -1.9769628 -1.9754609 -1.9754609 -1.9744780 -1.9744780 -1.9730121 -1.9730121 -0.1546913 -0.1546913 -0.0114155 -0.0114155 0.1948834 0.1948834 0.2314449 0.2314449 0.4242863 0.4242863 0.4517106 0.4517106 0.5197482 0.5197482 0.5668631 0.5668631 0.6173414 0.6173414 0.6724634 0.6724634 0.7964749 0.7964749 0.8795549 0.8795549 0.9233212 0.9233212 1.1007124 1.1007124 1.1511257 1.1511257 1.1923760 1.1923760 1.2632440 1.2632440 1.5734268 1.5734268 1.5783077 1.5783077 1.7035564 1.7035564 1.8438108 1.8438108 1.9725887 1.9725887 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40428 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138495 -3.2138495 -1.9851714 -1.9851714 -1.9847955 -1.9847955 -1.9825194 -1.9825194 -1.9798239 -1.9798239 -1.9790818 -1.9790818 -1.9786767 -1.9786767 -1.9769627 -1.9769627 -1.9754612 -1.9754612 -1.9744782 -1.9744782 -1.9730120 -1.9730120 -0.1547166 -0.1547166 -0.0113997 -0.0113997 0.1949501 0.1949501 0.2315212 0.2315212 0.4242305 0.4242305 0.4517519 0.4517519 0.5194532 0.5194532 0.5668955 0.5668955 0.6172798 0.6172798 0.6725278 0.6725278 0.7962802 0.7962802 0.8796488 0.8796488 0.9235482 0.9235482 1.1008095 1.1008095 1.1512028 1.1512028 1.1922110 1.1922110 1.2637685 1.2637685 1.5728119 1.5728119 1.5777710 1.5777710 1.7043693 1.7043693 1.8443314 1.8443314 1.9714479 1.9714479 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40315 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392556 -3.2392556 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847958 -1.9847958 -1.9825194 -1.9825194 -1.9798238 -1.9798238 -1.9790821 -1.9790821 -1.9786766 -1.9786766 -1.9769626 -1.9769626 -1.9754614 -1.9754614 -1.9744784 -1.9744784 -1.9730119 -1.9730119 -0.1547422 -0.1547422 -0.0113837 -0.0113837 0.1950177 0.1950177 0.2315982 0.2315982 0.4241743 0.4241743 0.4517934 0.4517934 0.5191563 0.5191563 0.5669275 0.5669275 0.6172176 0.6172176 0.6725925 0.6725925 0.7960843 0.7960843 0.8797443 0.8797443 0.9237760 0.9237760 1.1009076 1.1009076 1.1512785 1.1512785 1.1920513 1.1920513 1.2642944 1.2642944 1.5721965 1.5721965 1.5772321 1.5772321 1.7051834 1.7051834 1.8448544 1.8448544 1.9703041 1.9703041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4491.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2994.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40203 0.50000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392556 -3.2392556 -3.2138495 -3.2138495 -1.9851713 -1.9851713 -1.9847960 -1.9847960 -1.9825194 -1.9825194 -1.9798237 -1.9798237 -1.9790823 -1.9790823 -1.9786766 -1.9786766 -1.9769625 -1.9769625 -1.9754617 -1.9754617 -1.9744786 -1.9744786 -1.9730118 -1.9730118 -0.1547679 -0.1547679 -0.0113676 -0.0113676 0.1950860 0.1950860 0.2316760 0.2316760 0.4241178 0.4241178 0.4518350 0.4518350 0.5188574 0.5188574 0.5669589 0.5669589 0.6171548 0.6171548 0.6726575 0.6726575 0.7958873 0.7958873 0.8798413 0.8798413 0.9240045 0.9240045 1.1010068 1.1010068 1.1513526 1.1513526 1.1918972 1.1918972 1.2648216 1.2648216 1.5715807 1.5715807 1.5766910 1.5766910 1.7059986 1.7059986 1.8453798 1.8453798 1.9691573 1.9691573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4413.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2745.918 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40090 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851696 -1.9851696 -1.9847907 -1.9847907 -1.9825183 -1.9825183 -1.9798144 -1.9798144 -1.9790797 -1.9790797 -1.9786755 -1.9786755 -1.9769269 -1.9769269 -1.9754590 -1.9754590 -1.9744590 -1.9744590 -1.9730087 -1.9730087 -0.1547939 -0.1547939 -0.0113513 -0.0113513 0.1951552 0.1951552 0.2317551 0.2317551 0.4240629 0.4240629 0.4518794 0.4518794 0.5185576 0.5185576 0.5669934 0.5669934 0.6170940 0.6170940 0.6727268 0.6727268 0.7956900 0.7956900 0.8799401 0.8799401 0.9242364 0.9242364 1.1011071 1.1011071 1.1514253 1.1514253 1.1917490 1.1917490 1.2653510 1.2653510 1.5709686 1.5709686 1.5761479 1.5761479 1.7068151 1.7068151 1.8459080 1.8459080 1.9680186 1.9680186 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 72 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)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39977 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851695 -1.9851695 -1.9847910 -1.9847910 -1.9825184 -1.9825184 -1.9798143 -1.9798143 -1.9790799 -1.9790799 -1.9786755 -1.9786755 -1.9769268 -1.9769268 -1.9754593 -1.9754593 -1.9744593 -1.9744593 -1.9730086 -1.9730086 -0.1548202 -0.1548202 -0.0113350 -0.0113350 0.1952252 0.1952252 0.2318344 0.2318344 0.4240056 0.4240056 0.4519210 0.4519210 0.5182549 0.5182549 0.5670239 0.5670239 0.6170301 0.6170301 0.6727924 0.6727924 0.7954908 0.7954908 0.8800401 0.8800401 0.9244663 0.9244663 1.1012084 1.1012084 1.1514960 1.1514960 1.1916062 1.1916062 1.2658808 1.2658808 1.5703521 1.5703521 1.5756022 1.5756022 1.7076323 1.7076323 1.8464377 1.8464377 1.9668662 1.9668662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 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= 0.50000 0.39865 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851695 -1.9851695 -1.9847913 -1.9847913 -1.9825184 -1.9825184 -1.9798142 -1.9798142 -1.9790802 -1.9790802 -1.9786754 -1.9786754 -1.9769268 -1.9769268 -1.9754595 -1.9754595 -1.9744596 -1.9744596 -1.9730085 -1.9730085 -0.1548467 -0.1548467 -0.0113185 -0.0113185 0.1952961 0.1952961 0.2319145 0.2319145 0.4239481 0.4239481 0.4519627 0.4519627 0.5179503 0.5179503 0.5670540 0.5670540 0.6169655 0.6169655 0.6728583 0.6728583 0.7952906 0.7952906 0.8801416 0.8801416 0.9246968 0.9246968 1.1013108 1.1013108 1.1515649 1.1515649 1.1914692 1.1914692 1.2664118 1.2664118 1.5697353 1.5697353 1.5750544 1.5750544 1.7084504 1.7084504 1.8469695 1.8469695 1.9657112 1.9657112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 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= 0.50000 0.39752 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392551 -3.2392551 -3.2138482 -3.2138482 -1.9851694 -1.9851694 -1.9847916 -1.9847916 -1.9825184 -1.9825184 -1.9798141 -1.9798141 -1.9790804 -1.9790804 -1.9786753 -1.9786753 -1.9769267 -1.9769267 -1.9754598 -1.9754598 -1.9744599 -1.9744599 -1.9730084 -1.9730084 -0.1548735 -0.1548735 -0.0113019 -0.0113019 0.1953678 0.1953678 0.2319954 0.2319954 0.4238902 0.4238902 0.4520044 0.4520044 0.5176439 0.5176439 0.5670836 0.5670836 0.6169004 0.6169004 0.6729246 0.6729246 0.7950893 0.7950893 0.8802446 0.8802446 0.9249278 0.9249278 1.1014143 1.1014143 1.1516318 1.1516318 1.1913381 1.1913381 1.2669442 1.2669442 1.5691184 1.5691184 1.5745044 1.5745044 1.7092696 1.7092696 1.8475032 1.8475032 1.9645537 1.9645537 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) : 0.1 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39640 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851694 -1.9851694 -1.9847919 -1.9847919 -1.9825185 -1.9825185 -1.9798140 -1.9798140 -1.9790807 -1.9790807 -1.9786752 -1.9786752 -1.9769267 -1.9769267 -1.9754601 -1.9754601 -1.9744602 -1.9744602 -1.9730083 -1.9730083 -0.1549005 -0.1549005 -0.0112851 -0.0112851 0.1954403 0.1954403 0.2320770 0.2320770 0.4238320 0.4238320 0.4520461 0.4520461 0.5173357 0.5173357 0.5671126 0.5671126 0.6168347 0.6168347 0.6729911 0.6729911 0.7948871 0.7948871 0.8803492 0.8803492 0.9251594 0.9251594 1.1015188 1.1015188 1.1516967 1.1516967 1.1912131 1.1912131 1.2674777 1.2674777 1.5685013 1.5685013 1.5739521 1.5739521 1.7100896 1.7100896 1.8480386 1.8480386 1.9633938 1.9633938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39527 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851693 -1.9851693 -1.9847921 -1.9847921 -1.9825185 -1.9825185 -1.9798139 -1.9798139 -1.9790810 -1.9790810 -1.9786751 -1.9786751 -1.9769266 -1.9769266 -1.9754604 -1.9754604 -1.9744605 -1.9744605 -1.9730081 -1.9730081 -0.1549277 -0.1549277 -0.0112682 -0.0112682 0.1955136 0.1955136 0.2321594 0.2321594 0.4237735 0.4237735 0.4520878 0.4520878 0.5170257 0.5170257 0.5671412 0.5671412 0.6167684 0.6167684 0.6730579 0.6730579 0.7946839 0.7946839 0.8804551 0.8804551 0.9253914 0.9253914 1.1016243 1.1016243 1.1517595 1.1517595 1.1910942 1.1910942 1.2680126 1.2680126 1.5678842 1.5678842 1.5733977 1.5733977 1.7109106 1.7109106 1.8485755 1.8485755 1.9622316 1.9622316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4118.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39414 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851693 -1.9851693 -1.9847924 -1.9847924 -1.9825185 -1.9825185 -1.9798138 -1.9798138 -1.9790812 -1.9790812 -1.9786751 -1.9786751 -1.9769266 -1.9769266 -1.9754607 -1.9754607 -1.9744608 -1.9744608 -1.9730080 -1.9730080 -0.1549552 -0.1549552 -0.0112512 -0.0112512 0.1955878 0.1955878 0.2322425 0.2322425 0.4237146 0.4237146 0.4521295 0.4521295 0.5167140 0.5167140 0.5671693 0.5671693 0.6167016 0.6167016 0.6731250 0.6731250 0.7944798 0.7944798 0.8805626 0.8805626 0.9256240 0.9256240 1.1017309 1.1017309 1.1518201 1.1518201 1.1909816 1.1909816 1.2685486 1.2685486 1.5672670 1.5672670 1.5728412 1.5728412 1.7117325 1.7117325 1.8491140 1.8491140 1.9610672 1.9610672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39302 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851692 -1.9851692 -1.9847928 -1.9847928 -1.9825185 -1.9825185 -1.9798137 -1.9798137 -1.9790815 -1.9790815 -1.9786750 -1.9786750 -1.9769265 -1.9769265 -1.9754610 -1.9754610 -1.9744611 -1.9744611 -1.9730079 -1.9730079 -0.1549829 -0.1549829 -0.0112341 -0.0112341 0.1956628 0.1956628 0.2323263 0.2323263 0.4236555 0.4236555 0.4521712 0.4521712 0.5164005 0.5164005 0.5671968 0.5671968 0.6166342 0.6166342 0.6731923 0.6731923 0.7942748 0.7942748 0.8806716 0.8806716 0.9258570 0.9258570 1.1018386 1.1018386 1.1518784 1.1518784 1.1908753 1.1908753 1.2690859 1.2690859 1.5666498 1.5666498 1.5722825 1.5722825 1.7125552 1.7125552 1.8496537 1.8496537 1.9599006 1.9599006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39189 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851691 -1.9851691 -1.9847931 -1.9847931 -1.9825186 -1.9825186 -1.9798136 -1.9798136 -1.9790817 -1.9790817 -1.9786749 -1.9786749 -1.9769264 -1.9769264 -1.9754613 -1.9754613 -1.9744614 -1.9744614 -1.9730078 -1.9730078 -0.1550109 -0.1550109 -0.0112168 -0.0112168 0.1957387 0.1957387 0.2324109 0.2324109 0.4235961 0.4235961 0.4522129 0.4522129 0.5160853 0.5160853 0.5672238 0.5672238 0.6165662 0.6165662 0.6732598 0.6732598 0.7940689 0.7940689 0.8807820 0.8807820 0.9260903 0.9260903 1.1019472 1.1019472 1.1519343 1.1519343 1.1907754 1.1907754 1.2696244 1.2696244 1.5660327 1.5660327 1.5717218 1.5717218 1.7133787 1.7133787 1.8501947 1.8501947 1.9587321 1.9587321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 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= 0.50000 0.39077 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851691 -1.9851691 -1.9847934 -1.9847934 -1.9825186 -1.9825186 -1.9798135 -1.9798135 -1.9790820 -1.9790820 -1.9786748 -1.9786748 -1.9769264 -1.9769264 -1.9754616 -1.9754616 -1.9744617 -1.9744617 -1.9730076 -1.9730076 -0.1550390 -0.1550390 -0.0111994 -0.0111994 0.1958153 0.1958153 0.2324962 0.2324962 0.4235364 0.4235364 0.4522545 0.4522545 0.5157685 0.5157685 0.5672503 0.5672503 0.6164976 0.6164976 0.6733276 0.6733276 0.7938622 0.7938622 0.8808938 0.8808938 0.9263241 0.9263241 1.1020569 1.1020569 1.1519877 1.1519877 1.1906821 1.1906821 1.2701640 1.2701640 1.5654155 1.5654155 1.5711591 1.5711591 1.7142031 1.7142031 1.8507367 1.8507367 1.9575616 1.9575616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 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= 0.50000 0.38964 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851690 -1.9851690 -1.9847937 -1.9847937 -1.9825186 -1.9825186 -1.9798133 -1.9798133 -1.9790823 -1.9790823 -1.9786747 -1.9786747 -1.9769263 -1.9769263 -1.9754619 -1.9754619 -1.9744620 -1.9744620 -1.9730075 -1.9730075 -0.1550675 -0.1550675 -0.0111819 -0.0111819 0.1958929 0.1958929 0.2325822 0.2325822 0.4234764 0.4234764 0.4522960 0.4522960 0.5154501 0.5154501 0.5672763 0.5672763 0.6164285 0.6164285 0.6733957 0.6733957 0.7936546 0.7936546 0.8810072 0.8810072 0.9265582 0.9265582 1.1021677 1.1021677 1.1520385 1.1520385 1.1905954 1.1905954 1.2707049 1.2707049 1.5647985 1.5647985 1.5705944 1.5705944 1.7150282 1.7150282 1.8512795 1.8512795 1.9563894 1.9563894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38851 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851689 -1.9851689 -1.9847940 -1.9847940 -1.9825186 -1.9825186 -1.9798132 -1.9798132 -1.9790825 -1.9790825 -1.9786746 -1.9786746 -1.9769263 -1.9769263 -1.9754622 -1.9754622 -1.9744623 -1.9744623 -1.9730073 -1.9730073 -0.1550961 -0.1550961 -0.0111643 -0.0111643 0.1959712 0.1959712 0.2326689 0.2326689 0.4234161 0.4234161 0.4523375 0.4523375 0.5151300 0.5151300 0.5673018 0.5673018 0.6163589 0.6163589 0.6734639 0.6734639 0.7934463 0.7934463 0.8811219 0.8811219 0.9267925 0.9267925 1.1022794 1.1022794 1.1520867 1.1520867 1.1905155 1.1905155 1.2712470 1.2712470 1.5641815 1.5641815 1.5700277 1.5700277 1.7158541 1.7158541 1.8518231 1.8518231 1.9552153 1.9552153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38739 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851689 -1.9851689 -1.9847943 -1.9847943 -1.9825187 -1.9825187 -1.9798131 -1.9798131 -1.9790828 -1.9790828 -1.9786745 -1.9786745 -1.9769262 -1.9769262 -1.9754625 -1.9754625 -1.9744626 -1.9744626 -1.9730072 -1.9730072 -0.1551250 -0.1551250 -0.0111466 -0.0111466 0.1960504 0.1960504 0.2327564 0.2327564 0.4233556 0.4233556 0.4523789 0.4523789 0.5148084 0.5148084 0.5673267 0.5673267 0.6162887 0.6162887 0.6735323 0.6735323 0.7932373 0.7932373 0.8812381 0.8812381 0.9270272 0.9270272 1.1023922 1.1023922 1.1521322 1.1521322 1.1904424 1.1904424 1.2717902 1.2717902 1.5635646 1.5635646 1.5694593 1.5694593 1.7166807 1.7166807 1.8523673 1.8523673 1.9540397 1.9540397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38626 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851688 -1.9851688 -1.9847946 -1.9847946 -1.9825187 -1.9825187 -1.9798130 -1.9798130 -1.9790831 -1.9790831 -1.9786745 -1.9786745 -1.9769261 -1.9769261 -1.9754628 -1.9754628 -1.9744629 -1.9744629 -1.9730070 -1.9730070 -0.1551540 -0.1551540 -0.0111287 -0.0111287 0.1961305 0.1961305 0.2328446 0.2328446 0.4232948 0.4232948 0.4524202 0.4524202 0.5144853 0.5144853 0.5673510 0.5673510 0.6162179 0.6162179 0.6736010 0.6736010 0.7930275 0.7930275 0.8813558 0.8813558 0.9272620 0.9272620 1.1025060 1.1025060 1.1521749 1.1521749 1.1903762 1.1903762 1.2723346 1.2723346 1.5629478 1.5629478 1.5688889 1.5688889 1.7175080 1.7175080 1.8529118 1.8529118 1.9528624 1.9528624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 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= 0.50000 0.38514 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851687 -1.9851687 -1.9847949 -1.9847949 -1.9825187 -1.9825187 -1.9798128 -1.9798128 -1.9790833 -1.9790833 -1.9786744 -1.9786744 -1.9769261 -1.9769261 -1.9754631 -1.9754631 -1.9744632 -1.9744632 -1.9730069 -1.9730069 -0.1551834 -0.1551834 -0.0111107 -0.0111107 0.1962114 0.1962114 0.2329334 0.2329334 0.4232337 0.4232337 0.4524614 0.4524614 0.5141606 0.5141606 0.5673749 0.5673749 0.6161466 0.6161466 0.6736698 0.6736698 0.7928171 0.7928171 0.8814748 0.8814748 0.9274971 0.9274971 1.1026208 1.1026208 1.1522147 1.1522147 1.1903170 1.1903170 1.2728802 1.2728802 1.5623311 1.5623311 1.5683169 1.5683169 1.7183360 1.7183360 1.8534566 1.8534566 1.9516837 1.9516837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38401 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851686 -1.9851686 -1.9847952 -1.9847952 -1.9825187 -1.9825187 -1.9798127 -1.9798127 -1.9790836 -1.9790836 -1.9786743 -1.9786743 -1.9769260 -1.9769260 -1.9754634 -1.9754634 -1.9744636 -1.9744636 -1.9730067 -1.9730067 -0.1552129 -0.1552129 -0.0110926 -0.0110926 0.1962931 0.1962931 0.2330230 0.2330230 0.4231724 0.4231724 0.4525025 0.4525025 0.5138344 0.5138344 0.5673981 0.5673981 0.6160748 0.6160748 0.6737388 0.6737388 0.7926059 0.7926059 0.8815953 0.8815953 0.9277323 0.9277323 1.1027367 1.1027367 1.1522516 1.1522516 1.1902649 1.1902649 1.2734269 1.2734269 1.5617144 1.5617144 1.5677431 1.5677431 1.7191646 1.7191646 1.8540014 1.8540014 1.9505037 1.9505037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38288 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851686 -1.9851686 -1.9847956 -1.9847956 -1.9825187 -1.9825187 -1.9798126 -1.9798126 -1.9790839 -1.9790839 -1.9786742 -1.9786742 -1.9769259 -1.9769259 -1.9754637 -1.9754637 -1.9744639 -1.9744639 -1.9730066 -1.9730066 -0.1552426 -0.1552426 -0.0110744 -0.0110744 0.1963757 0.1963757 0.2331133 0.2331133 0.4231108 0.4231108 0.4525435 0.4525435 0.5135068 0.5135068 0.5674208 0.5674208 0.6160024 0.6160024 0.6738080 0.6738080 0.7923942 0.7923942 0.8817171 0.8817171 0.9279677 0.9279677 1.1028535 1.1028535 1.1522855 1.1522855 1.1902199 1.1902199 1.2739747 1.2739747 1.5610979 1.5610979 1.5671677 1.5671677 1.7199939 1.7199939 1.8545462 1.8545462 1.9493223 1.9493223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38176 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851685 -1.9851685 -1.9847959 -1.9847959 -1.9825188 -1.9825188 -1.9798124 -1.9798124 -1.9790841 -1.9790841 -1.9786741 -1.9786741 -1.9769258 -1.9769258 -1.9754640 -1.9754640 -1.9744642 -1.9744642 -1.9730064 -1.9730064 -0.1552726 -0.1552726 -0.0110561 -0.0110561 0.1964591 0.1964591 0.2332043 0.2332043 0.4230490 0.4230490 0.4525843 0.4525843 0.5131777 0.5131777 0.5674430 0.5674430 0.6159294 0.6159294 0.6738773 0.6738773 0.7921818 0.7921818 0.8818403 0.8818403 0.9282031 0.9282031 1.1029713 1.1029713 1.1523163 1.1523163 1.1901821 1.1901821 1.2745237 1.2745237 1.5604815 1.5604815 1.5665908 1.5665908 1.7208237 1.7208237 1.8550906 1.8550906 1.9481397 1.9481397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38063 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851684 -1.9851684 -1.9847962 -1.9847962 -1.9825188 -1.9825188 -1.9798123 -1.9798123 -1.9790844 -1.9790844 -1.9786740 -1.9786740 -1.9769258 -1.9769258 -1.9754643 -1.9754643 -1.9744645 -1.9744645 -1.9730063 -1.9730063 -0.1553028 -0.1553028 -0.0110377 -0.0110377 0.1965433 0.1965433 0.2332959 0.2332959 0.4229869 0.4229869 0.4526249 0.4526249 0.5128472 0.5128472 0.5674646 0.5674646 0.6158560 0.6158560 0.6739468 0.6739468 0.7919688 0.7919688 0.8819649 0.8819649 0.9284387 0.9284387 1.1030901 1.1030901 1.1523440 1.1523440 1.1901516 1.1901516 1.2750738 1.2750738 1.5598651 1.5598651 1.5660123 1.5660123 1.7216542 1.7216542 1.8556345 1.8556345 1.9469560 1.9469560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37950 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851683 -1.9851683 -1.9847965 -1.9847965 -1.9825188 -1.9825188 -1.9798122 -1.9798122 -1.9790847 -1.9790847 -1.9786739 -1.9786739 -1.9769257 -1.9769257 -1.9754646 -1.9754646 -1.9744648 -1.9744648 -1.9730061 -1.9730061 -0.1553332 -0.1553332 -0.0110192 -0.0110192 0.1966284 0.1966284 0.2333882 0.2333882 0.4229247 0.4229247 0.4526654 0.4526654 0.5125154 0.5125154 0.5674856 0.5674856 0.6157820 0.6157820 0.6740164 0.6740164 0.7917553 0.7917553 0.8820909 0.8820909 0.9286743 0.9286743 1.1032099 1.1032099 1.1523686 1.1523686 1.1901285 1.1901285 1.2756250 1.2756250 1.5592488 1.5592488 1.5654324 1.5654324 1.7224851 1.7224851 1.8561778 1.8561778 1.9457713 1.9457713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 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)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37838 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851682 -1.9851682 -1.9847969 -1.9847969 -1.9825188 -1.9825188 -1.9798120 -1.9798120 -1.9790850 -1.9790850 -1.9786738 -1.9786738 -1.9769256 -1.9769256 -1.9754649 -1.9754649 -1.9744651 -1.9744651 -1.9730059 -1.9730059 -0.1553638 -0.1553638 -0.0110005 -0.0110005 0.1967144 0.1967144 0.2334813 0.2334813 0.4228622 0.4228622 0.4527056 0.4527056 0.5121822 0.5121822 0.5675061 0.5675061 0.6157074 0.6157074 0.6740862 0.6740862 0.7915413 0.7915413 0.8822182 0.8822182 0.9289099 0.9289099 1.1033306 1.1033306 1.1523898 1.1523898 1.1901128 1.1901128 1.2761773 1.2761773 1.5586326 1.5586326 1.5648511 1.5648511 1.7233166 1.7233166 1.8567201 1.8567201 1.9445856 1.9445856 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37725 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851681 -1.9851681 -1.9847972 -1.9847972 -1.9825188 -1.9825188 -1.9798119 -1.9798119 -1.9790852 -1.9790852 -1.9786737 -1.9786737 -1.9769255 -1.9769255 -1.9754653 -1.9754653 -1.9744655 -1.9744655 -1.9730057 -1.9730057 -0.1553946 -0.1553946 -0.0109818 -0.0109818 0.1968012 0.1968012 0.2335749 0.2335749 0.4227994 0.4227994 0.4527457 0.4527457 0.5118477 0.5118477 0.5675260 0.5675260 0.6156324 0.6156324 0.6741560 0.6741560 0.7913268 0.7913268 0.8823469 0.8823469 0.9291454 0.9291454 1.1034524 1.1034524 1.1524079 1.1524079 1.1901046 1.1901046 1.2767307 1.2767307 1.5580164 1.5580164 1.5642686 1.5642686 1.7241486 1.7241486 1.8572614 1.8572614 1.9433991 1.9433991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37613 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138482 -3.2138482 -1.9851680 -1.9851680 -1.9847975 -1.9847975 -1.9825188 -1.9825188 -1.9798117 -1.9798117 -1.9790855 -1.9790855 -1.9786736 -1.9786736 -1.9769254 -1.9769254 -1.9754656 -1.9754656 -1.9744658 -1.9744658 -1.9730056 -1.9730056 -0.1554256 -0.1554256 -0.0109629 -0.0109629 0.1968888 0.1968888 0.2336693 0.2336693 0.4227365 0.4227365 0.4527856 0.4527856 0.5115119 0.5115119 0.5675454 0.5675454 0.6155568 0.6155568 0.6742260 0.6742260 0.7911118 0.7911118 0.8824769 0.8824769 0.9293810 0.9293810 1.1035751 1.1035751 1.1524226 1.1524226 1.1901039 1.1901039 1.2772852 1.2772852 1.5574002 1.5574002 1.5636848 1.5636848 1.7249810 1.7249810 1.8578013 1.8578013 1.9422117 1.9422117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37500 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392552 -3.2392552 -3.2138483 -3.2138483 -1.9851679 -1.9851679 -1.9847979 -1.9847979 -1.9825189 -1.9825189 -1.9798116 -1.9798116 -1.9790858 -1.9790858 -1.9786735 -1.9786735 -1.9769254 -1.9769254 -1.9754659 -1.9754659 -1.9744661 -1.9744661 -1.9730054 -1.9730054 -0.1554568 -0.1554568 -0.0109440 -0.0109440 0.1969773 0.1969773 0.2337643 0.2337643 0.4226734 0.4226734 0.4528252 0.4528252 0.5111749 0.5111749 0.5675641 0.5675641 0.6154807 0.6154807 0.6742961 0.6742961 0.7908963 0.7908963 0.8826083 0.8826083 0.9296165 0.9296165 1.1036987 1.1036987 1.1524339 1.1524339 1.1901107 1.1901107 1.2778408 1.2778408 1.5567840 1.5567840 1.5630999 1.5630999 1.7258139 1.7258139 1.8583398 1.8583398 1.9410237 1.9410237 1.9988490 1.9988490 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)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37387 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851678 -1.9851678 -1.9847982 -1.9847982 -1.9825189 -1.9825189 -1.9798114 -1.9798114 -1.9790860 -1.9790860 -1.9786734 -1.9786734 -1.9769253 -1.9769253 -1.9754662 -1.9754662 -1.9744664 -1.9744664 -1.9730052 -1.9730052 -0.1554883 -0.1554883 -0.0109250 -0.0109250 0.1970666 0.1970666 0.2338600 0.2338600 0.4226100 0.4226100 0.4528646 0.4528646 0.5108366 0.5108366 0.5675823 0.5675823 0.6154041 0.6154041 0.6743663 0.6743663 0.7906805 0.7906805 0.8827409 0.8827409 0.9298518 0.9298518 1.1038233 1.1038233 1.1524419 1.1524419 1.1901252 1.1901252 1.2783975 1.2783975 1.5561678 1.5561678 1.5625139 1.5625139 1.7266471 1.7266471 1.8588764 1.8588764 1.9398350 1.9398350 1.9976971 1.9976971 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= 0.50000 0.37275 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851677 -1.9851677 -1.9847985 -1.9847985 -1.9825189 -1.9825189 -1.9798113 -1.9798113 -1.9790863 -1.9790863 -1.9786733 -1.9786733 -1.9769252 -1.9769252 -1.9754665 -1.9754665 -1.9744668 -1.9744668 -1.9730050 -1.9730050 -0.1555199 -0.1555199 -0.0109058 -0.0109058 0.1971568 0.1971568 0.2339563 0.2339563 0.4225465 0.4225465 0.4529038 0.4529038 0.5104971 0.5104971 0.5675999 0.5675999 0.6153270 0.6153270 0.6744366 0.6744366 0.7904642 0.7904642 0.8828748 0.8828748 0.9300871 0.9300871 1.1039489 1.1039489 1.1524466 1.1524466 1.1901472 1.1901472 1.2789553 1.2789553 1.5555515 1.5555515 1.5619270 1.5619270 1.7274807 1.7274807 1.8594111 1.8594111 1.9386458 1.9386458 1.9965510 1.9965510 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37162 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851676 -1.9851676 -1.9847989 -1.9847989 -1.9825189 -1.9825189 -1.9798111 -1.9798111 -1.9790866 -1.9790866 -1.9786732 -1.9786732 -1.9769251 -1.9769251 -1.9754669 -1.9754669 -1.9744671 -1.9744671 -1.9730048 -1.9730048 -0.1555517 -0.1555517 -0.0108866 -0.0108866 0.1972479 0.1972479 0.2340533 0.2340533 0.4224828 0.4224828 0.4529426 0.4529426 0.5101565 0.5101565 0.5676170 0.5676170 0.6152493 0.6152493 0.6745070 0.6745070 0.7902476 0.7902476 0.8830101 0.8830101 0.9303222 0.9303222 1.1040754 1.1040754 1.1524477 1.1524477 1.1901769 1.1901769 1.2795141 1.2795141 1.5549352 1.5549352 1.5613391 1.5613391 1.7283147 1.7283147 1.8599434 1.8599434 1.9374562 1.9374562 1.9954111 1.9954111 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37050 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851675 -1.9851675 -1.9847992 -1.9847992 -1.9825189 -1.9825189 -1.9798110 -1.9798110 -1.9790869 -1.9790869 -1.9786731 -1.9786731 -1.9769250 -1.9769250 -1.9754672 -1.9754672 -1.9744674 -1.9744674 -1.9730046 -1.9730046 -0.1555838 -0.1555838 -0.0108673 -0.0108673 0.1973397 0.1973397 0.2341509 0.2341509 0.4224189 0.4224189 0.4529812 0.4529812 0.5098147 0.5098147 0.5676334 0.5676334 0.6151712 0.6151712 0.6745774 0.6745774 0.7900306 0.7900306 0.8831466 0.8831466 0.9305571 0.9305571 1.1042028 1.1042028 1.1524455 1.1524455 1.1902144 1.1902144 1.2800740 1.2800740 1.5543188 1.5543188 1.5607504 1.5607504 1.7291489 1.7291489 1.8604733 1.8604733 1.9362662 1.9362662 1.9942775 1.9942775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36937 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851674 -1.9851674 -1.9847996 -1.9847996 -1.9825189 -1.9825189 -1.9798108 -1.9798108 -1.9790872 -1.9790872 -1.9786730 -1.9786730 -1.9769249 -1.9769249 -1.9754675 -1.9754675 -1.9744677 -1.9744677 -1.9730045 -1.9730045 -0.1556160 -0.1556160 -0.0108478 -0.0108478 0.1974325 0.1974325 0.2342492 0.2342492 0.4223548 0.4223548 0.4530195 0.4530195 0.5094718 0.5094718 0.5676493 0.5676493 0.6150925 0.6150925 0.6746479 0.6746479 0.7898133 0.7898133 0.8832843 0.8832843 0.9307918 0.9307918 1.1043311 1.1043311 1.1524399 1.1524399 1.1902595 1.1902595 1.2806349 1.2806349 1.5537022 1.5537022 1.5601610 1.5601610 1.7299835 1.7299835 1.8610004 1.8610004 1.9350759 1.9350759 1.9931504 1.9931504 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= 0.50000 0.36824 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851673 -1.9851673 -1.9847999 -1.9847999 -1.9825189 -1.9825189 -1.9798106 -1.9798106 -1.9790874 -1.9790874 -1.9786729 -1.9786729 -1.9769248 -1.9769248 -1.9754678 -1.9754678 -1.9744681 -1.9744681 -1.9730043 -1.9730043 -0.1556484 -0.1556484 -0.0108283 -0.0108283 0.1975261 0.1975261 0.2343481 0.2343481 0.4222905 0.4222905 0.4530575 0.4530575 0.5091278 0.5091278 0.5676646 0.5676646 0.6150134 0.6150134 0.6747185 0.6747185 0.7895957 0.7895957 0.8834233 0.8834233 0.9310262 0.9310262 1.1044604 1.1044604 1.1524308 1.1524308 1.1903123 1.1903123 1.2811969 1.2811969 1.5530854 1.5530854 1.5595709 1.5595709 1.7308182 1.7308182 1.8615245 1.8615245 1.9338855 1.9338855 1.9920301 1.9920301 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= 0.50000 0.36712 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851672 -1.9851672 -1.9848003 -1.9848003 -1.9825190 -1.9825190 -1.9798105 -1.9798105 -1.9790877 -1.9790877 -1.9786728 -1.9786728 -1.9769247 -1.9769247 -1.9754682 -1.9754682 -1.9744684 -1.9744684 -1.9730041 -1.9730041 -0.1556810 -0.1556810 -0.0108087 -0.0108087 0.1976205 0.1976205 0.2344476 0.2344476 0.4222260 0.4222260 0.4530951 0.4530951 0.5087828 0.5087828 0.5676793 0.5676793 0.6149337 0.6149337 0.6747891 0.6747891 0.7893779 0.7893779 0.8835636 0.8835636 0.9312604 0.9312604 1.1045905 1.1045905 1.1524183 1.1524183 1.1903728 1.1903728 1.2817599 1.2817599 1.5524685 1.5524685 1.5589802 1.5589802 1.7316532 1.7316532 1.8620451 1.8620451 1.9326950 1.9326950 1.9909168 1.9909168 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= 0.50000 0.36599 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851670 -1.9851670 -1.9848006 -1.9848006 -1.9825190 -1.9825190 -1.9798103 -1.9798103 -1.9790880 -1.9790880 -1.9786727 -1.9786727 -1.9769247 -1.9769247 -1.9754685 -1.9754685 -1.9744687 -1.9744687 -1.9730039 -1.9730039 -0.1557138 -0.1557138 -0.0107890 -0.0107890 0.1977158 0.1977158 0.2345477 0.2345477 0.4221614 0.4221614 0.4531324 0.4531324 0.5084367 0.5084367 0.5676934 0.5676934 0.6148536 0.6148536 0.6748598 0.6748598 0.7891598 0.7891598 0.8837050 0.8837050 0.9314943 0.9314943 1.1047216 1.1047216 1.1524024 1.1524024 1.1904410 1.1904410 1.2823239 1.2823239 1.5518513 1.5518513 1.5583891 1.5583891 1.7324884 1.7324884 1.8625622 1.8625622 1.9315045 1.9315045 1.9898108 1.9898108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36486 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851669 -1.9851669 -1.9848010 -1.9848010 -1.9825190 -1.9825190 -1.9798101 -1.9798101 -1.9790883 -1.9790883 -1.9786726 -1.9786726 -1.9769246 -1.9769246 -1.9754688 -1.9754688 -1.9744691 -1.9744691 -1.9730037 -1.9730037 -0.1557468 -0.1557468 -0.0107693 -0.0107693 0.1978119 0.1978119 0.2346485 0.2346485 0.4220966 0.4220966 0.4531693 0.4531693 0.5080897 0.5080897 0.5677070 0.5677070 0.6147730 0.6147730 0.6749305 0.6749305 0.7889415 0.7889415 0.8838477 0.8838477 0.9317279 0.9317279 1.1048535 1.1048535 1.1523831 1.1523831 1.1905169 1.1905169 1.2828890 1.2828890 1.5512338 1.5512338 1.5577975 1.5577975 1.7333236 1.7333236 1.8630752 1.8630752 1.9303140 1.9303140 1.9887123 1.9887123 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= 0.50000 0.36374 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851668 -1.9851668 -1.9848013 -1.9848013 -1.9825190 -1.9825190 -1.9798099 -1.9798099 -1.9790885 -1.9790885 -1.9786725 -1.9786725 -1.9769245 -1.9769245 -1.9754692 -1.9754692 -1.9744694 -1.9744694 -1.9730034 -1.9730034 -0.1557800 -0.1557800 -0.0107494 -0.0107494 0.1979089 0.1979089 0.2347498 0.2347498 0.4220317 0.4220317 0.4532058 0.4532058 0.5077416 0.5077416 0.5677199 0.5677199 0.6146918 0.6146918 0.6750012 0.6750012 0.7887230 0.7887230 0.8839916 0.8839916 0.9319612 0.9319612 1.1049863 1.1049863 1.1523604 1.1523604 1.1906006 1.1906006 1.2834550 1.2834550 1.5506160 1.5506160 1.5572056 1.5572056 1.7341590 1.7341590 1.8635840 1.8635840 1.9291238 1.9291238 1.9876216 1.9876216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36261 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851667 -1.9851667 -1.9848017 -1.9848017 -1.9825190 -1.9825190 -1.9798098 -1.9798098 -1.9790888 -1.9790888 -1.9786724 -1.9786724 -1.9769244 -1.9769244 -1.9754695 -1.9754695 -1.9744697 -1.9744697 -1.9730032 -1.9730032 -0.1558133 -0.1558133 -0.0107295 -0.0107295 0.1980067 0.1980067 0.2348518 0.2348518 0.4219666 0.4219666 0.4532420 0.4532420 0.5073927 0.5073927 0.5677323 0.5677323 0.6146102 0.6146102 0.6750719 0.6750719 0.7885043 0.7885043 0.8841367 0.8841367 0.9321941 0.9321941 1.1051200 1.1051200 1.1523344 1.1523344 1.1906918 1.1906918 1.2840221 1.2840221 1.5499979 1.5499979 1.5566135 1.5566135 1.7349944 1.7349944 1.8640881 1.8640881 1.9279339 1.9279339 1.9865390 1.9865390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36149 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851665 -1.9851665 -1.9848020 -1.9848020 -1.9825190 -1.9825190 -1.9798096 -1.9798096 -1.9790891 -1.9790891 -1.9786723 -1.9786723 -1.9769243 -1.9769243 -1.9754698 -1.9754698 -1.9744701 -1.9744701 -1.9730030 -1.9730030 -0.1558469 -0.1558469 -0.0107095 -0.0107095 0.1981054 0.1981054 0.2349544 0.2349544 0.4219014 0.4219014 0.4532777 0.4532777 0.5070428 0.5070428 0.5677441 0.5677441 0.6145281 0.6145281 0.6751426 0.6751426 0.7882855 0.7882855 0.8842829 0.8842829 0.9324266 0.9324266 1.1052545 1.1052545 1.1523050 1.1523050 1.1907908 1.1907908 1.2845902 1.2845902 1.5493794 1.5493794 1.5560213 1.5560213 1.7358299 1.7358299 1.8645872 1.8645872 1.9267444 1.9267444 1.9854648 1.9854648 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= 0.50000 0.36036 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851664 -1.9851664 -1.9848024 -1.9848024 -1.9825190 -1.9825190 -1.9798094 -1.9798094 -1.9790894 -1.9790894 -1.9786722 -1.9786722 -1.9769242 -1.9769242 -1.9754702 -1.9754702 -1.9744704 -1.9744704 -1.9730028 -1.9730028 -0.1558806 -0.1558806 -0.0106894 -0.0106894 0.1982050 0.1982050 0.2350576 0.2350576 0.4218360 0.4218360 0.4533130 0.4533130 0.5066921 0.5066921 0.5677553 0.5677553 0.6144455 0.6144455 0.6752134 0.6752134 0.7880666 0.7880666 0.8844303 0.8844303 0.9326588 0.9326588 1.1053899 1.1053899 1.1522724 1.1522724 1.1908973 1.1908973 1.2851593 1.2851593 1.5487604 1.5487604 1.5554290 1.5554290 1.7366653 1.7366653 1.8650810 1.8650810 1.9255554 1.9255554 1.9843993 1.9843993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35923 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488867 -3.2488867 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851663 -1.9851663 -1.9848028 -1.9848028 -1.9825190 -1.9825190 -1.9798092 -1.9798092 -1.9790897 -1.9790897 -1.9786721 -1.9786721 -1.9769240 -1.9769240 -1.9754705 -1.9754705 -1.9744707 -1.9744707 -1.9730026 -1.9730026 -0.1559145 -0.1559145 -0.0106692 -0.0106692 0.1983054 0.1983054 0.2351613 0.2351613 0.4217705 0.4217705 0.4533479 0.4533479 0.5063405 0.5063405 0.5677659 0.5677659 0.6143625 0.6143625 0.6752841 0.6752841 0.7878476 0.7878476 0.8845789 0.8845789 0.9328905 0.9328905 1.1055261 1.1055261 1.1522366 1.1522366 1.1910115 1.1910115 1.2857294 1.2857294 1.5481409 1.5481409 1.5548367 1.5548367 1.7375007 1.7375007 1.8655690 1.8655690 1.9243670 1.9243670 1.9833428 1.9833428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35811 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851661 -1.9851661 -1.9848031 -1.9848031 -1.9825190 -1.9825190 -1.9798090 -1.9798090 -1.9790899 -1.9790899 -1.9786719 -1.9786719 -1.9769239 -1.9769239 -1.9754709 -1.9754709 -1.9744711 -1.9744711 -1.9730024 -1.9730024 -0.1559486 -0.1559486 -0.0106489 -0.0106489 0.1984066 0.1984066 0.2352657 0.2352657 0.4217049 0.4217049 0.4533823 0.4533823 0.5059881 0.5059881 0.5677760 0.5677760 0.6142789 0.6142789 0.6753549 0.6753549 0.7876285 0.7876285 0.8847285 0.8847285 0.9331217 0.9331217 1.1056631 1.1056631 1.1521976 1.1521976 1.1911332 1.1911332 1.2863005 1.2863005 1.5475209 1.5475209 1.5542446 1.5542446 1.7383360 1.7383360 1.8660509 1.8660509 1.9231793 1.9231793 1.9822957 1.9822957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35698 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851660 -1.9851660 -1.9848035 -1.9848035 -1.9825190 -1.9825190 -1.9798089 -1.9798089 -1.9790902 -1.9790902 -1.9786718 -1.9786718 -1.9769238 -1.9769238 -1.9754712 -1.9754712 -1.9744714 -1.9744714 -1.9730021 -1.9730021 -0.1559828 -0.1559828 -0.0106286 -0.0106286 0.1985087 0.1985087 0.2353706 0.2353706 0.4216391 0.4216391 0.4534162 0.4534162 0.5056350 0.5056350 0.5677854 0.5677854 0.6141949 0.6141949 0.6754256 0.6754256 0.7874093 0.7874093 0.8848793 0.8848793 0.9333525 0.9333525 1.1058009 1.1058009 1.1521555 1.1521555 1.1912624 1.1912624 1.2868726 1.2868726 1.5469004 1.5469004 1.5536527 1.5536527 1.7391711 1.7391711 1.8665261 1.8665261 1.9219925 1.9219925 1.9812583 1.9812583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35586 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851659 -1.9851659 -1.9848039 -1.9848039 -1.9825190 -1.9825190 -1.9798087 -1.9798087 -1.9790905 -1.9790905 -1.9786717 -1.9786717 -1.9769237 -1.9769237 -1.9754716 -1.9754716 -1.9744717 -1.9744717 -1.9730019 -1.9730019 -0.1560172 -0.1560172 -0.0106082 -0.0106082 0.1986117 0.1986117 0.2354761 0.2354761 0.4215732 0.4215732 0.4534496 0.4534496 0.5052811 0.5052811 0.5677943 0.5677943 0.6141105 0.6141105 0.6754963 0.6754963 0.7871901 0.7871901 0.8850312 0.8850312 0.9335827 0.9335827 1.1059395 1.1059395 1.1521103 1.1521103 1.1913991 1.1913991 1.2874457 1.2874457 1.5462792 1.5462792 1.5530611 1.5530611 1.7400060 1.7400060 1.8669943 1.8669943 1.9208067 1.9208067 1.9802309 1.9802309 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= 0.50000 0.35473 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851657 -1.9851657 -1.9848042 -1.9848042 -1.9825191 -1.9825191 -1.9798085 -1.9798085 -1.9790908 -1.9790908 -1.9786716 -1.9786716 -1.9769236 -1.9769236 -1.9754719 -1.9754719 -1.9744721 -1.9744721 -1.9730017 -1.9730017 -0.1560518 -0.1560518 -0.0105878 -0.0105878 0.1987155 0.1987155 0.2355822 0.2355822 0.4215072 0.4215072 0.4534825 0.4534825 0.5049264 0.5049264 0.5678026 0.5678026 0.6140255 0.6140255 0.6755669 0.6755669 0.7869709 0.7869709 0.8851842 0.8851842 0.9338125 0.9338125 1.1060789 1.1060789 1.1520621 1.1520621 1.1915431 1.1915431 1.2880197 1.2880197 1.5456573 1.5456573 1.5524699 1.5524699 1.7408406 1.7408406 1.8674551 1.8674551 1.9196220 1.9196220 1.9792140 1.9792140 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= 0.50000 0.35360 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851656 -1.9851656 -1.9848046 -1.9848046 -1.9825191 -1.9825191 -1.9798083 -1.9798083 -1.9790911 -1.9790911 -1.9786715 -1.9786715 -1.9769235 -1.9769235 -1.9754723 -1.9754723 -1.9744724 -1.9744724 -1.9730015 -1.9730015 -0.1560866 -0.1560866 -0.0105672 -0.0105672 0.1988201 0.1988201 0.2356888 0.2356888 0.4214410 0.4214410 0.4535148 0.4535148 0.5045711 0.5045711 0.5678103 0.5678103 0.6139401 0.6139401 0.6756375 0.6756375 0.7867517 0.7867517 0.8853383 0.8853383 0.9340417 0.9340417 1.1062191 1.1062191 1.1520110 1.1520110 1.1916946 1.1916946 1.2885947 1.2885947 1.5450347 1.5450347 1.5518793 1.5518793 1.7416750 1.7416750 1.8679078 1.8679078 1.9184386 1.9184386 1.9782080 1.9782080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35248 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851654 -1.9851654 -1.9848050 -1.9848050 -1.9825191 -1.9825191 -1.9798081 -1.9798081 -1.9790914 -1.9790914 -1.9786714 -1.9786714 -1.9769234 -1.9769234 -1.9754726 -1.9754726 -1.9744728 -1.9744728 -1.9730012 -1.9730012 -0.1561215 -0.1561215 -0.0105466 -0.0105466 0.1989256 0.1989256 0.2357960 0.2357960 0.4213748 0.4213748 0.4535466 0.4535466 0.5042151 0.5042151 0.5678174 0.5678174 0.6138543 0.6138543 0.6757081 0.6757081 0.7865325 0.7865325 0.8854934 0.8854934 0.9342703 0.9342703 1.1063600 1.1063600 1.1519570 1.1519570 1.1918533 1.1918533 1.2891706 1.2891706 1.5444114 1.5444114 1.5512892 1.5512892 1.7425090 1.7425090 1.8683521 1.8683521 1.9172566 1.9172566 1.9772132 1.9772132 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35135 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851653 -1.9851653 -1.9848053 -1.9848053 -1.9825191 -1.9825191 -1.9798079 -1.9798079 -1.9790916 -1.9790916 -1.9786713 -1.9786713 -1.9769233 -1.9769233 -1.9754730 -1.9754730 -1.9744731 -1.9744731 -1.9730010 -1.9730010 -0.1561566 -0.1561566 -0.0105260 -0.0105260 0.1990320 0.1990320 0.2359038 0.2359038 0.4213084 0.4213084 0.4535778 0.4535778 0.5038586 0.5038586 0.5678239 0.5678239 0.6137679 0.6137679 0.6757786 0.6757786 0.7863134 0.7863134 0.8856496 0.8856496 0.9344983 0.9344983 1.1065016 1.1065016 1.1519002 1.1519002 1.1920193 1.1920193 1.2897475 1.2897475 1.5437872 1.5437872 1.5506997 1.5506997 1.7433426 1.7433426 1.8687873 1.8687873 1.9160761 1.9160761 1.9762301 1.9762301 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= 0.50000 0.35023 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851651 -1.9851651 -1.9848057 -1.9848057 -1.9825191 -1.9825191 -1.9798077 -1.9798077 -1.9790919 -1.9790919 -1.9786711 -1.9786711 -1.9769232 -1.9769232 -1.9754733 -1.9754733 -1.9744735 -1.9744735 -1.9730007 -1.9730007 -0.1561918 -0.1561918 -0.0105052 -0.0105052 0.1991392 0.1991392 0.2360121 0.2360121 0.4212420 0.4212420 0.4536084 0.4536084 0.5035014 0.5035014 0.5678298 0.5678298 0.6136812 0.6136812 0.6758491 0.6758491 0.7860944 0.7860944 0.8858068 0.8858068 0.9347258 0.9347258 1.1066440 1.1066440 1.1518407 1.1518407 1.1921924 1.1921924 1.2903254 1.2903254 1.5431622 1.5431622 1.5501111 1.5501111 1.7441758 1.7441758 1.8692129 1.8692129 1.9148974 1.9148974 1.9752592 1.9752592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34910 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392553 -3.2392553 -3.2138483 -3.2138483 -1.9851649 -1.9851649 -1.9848061 -1.9848061 -1.9825191 -1.9825191 -1.9798075 -1.9798075 -1.9790922 -1.9790922 -1.9786710 -1.9786710 -1.9769230 -1.9769230 -1.9754737 -1.9754737 -1.9744738 -1.9744738 -1.9730005 -1.9730005 -0.1562272 -0.1562272 -0.0104844 -0.0104844 0.1992473 0.1992473 0.2361209 0.2361209 0.4211754 0.4211754 0.4536384 0.4536384 0.5031437 0.5031437 0.5678352 0.5678352 0.6135940 0.6135940 0.6759195 0.6759195 0.7858755 0.7858755 0.8859651 0.8859651 0.9349526 0.9349526 1.1067871 1.1067871 1.1517786 1.1517786 1.1923726 1.1923726 1.2909042 1.2909042 1.5425363 1.5425363 1.5495233 1.5495233 1.7450085 1.7450085 1.8696284 1.8696284 1.9137207 1.9137207 1.9743008 1.9743008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34797 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851648 -1.9851648 -1.9848065 -1.9848065 -1.9825191 -1.9825191 -1.9798073 -1.9798073 -1.9790925 -1.9790925 -1.9786709 -1.9786709 -1.9769229 -1.9769229 -1.9754740 -1.9754740 -1.9744741 -1.9744741 -1.9730003 -1.9730003 -0.1562628 -0.1562628 -0.0104636 -0.0104636 0.1993562 0.1993562 0.2362303 0.2362303 0.4211088 0.4211088 0.4536678 0.4536678 0.5027854 0.5027854 0.5678400 0.5678400 0.6135063 0.6135063 0.6759899 0.6759899 0.7856567 0.7856567 0.8861243 0.8861243 0.9351788 0.9351788 1.1069308 1.1069308 1.1517140 1.1517140 1.1925598 1.1925598 1.2914839 1.2914839 1.5419095 1.5419095 1.5489364 1.5489364 1.7458406 1.7458406 1.8700330 1.8700330 1.9125460 1.9125460 1.9733556 1.9733556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34685 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851646 -1.9851646 -1.9848069 -1.9848069 -1.9825191 -1.9825191 -1.9798071 -1.9798071 -1.9790928 -1.9790928 -1.9786708 -1.9786708 -1.9769228 -1.9769228 -1.9754744 -1.9754744 -1.9744745 -1.9744745 -1.9730000 -1.9730000 -0.1562985 -0.1562985 -0.0104427 -0.0104427 0.1994660 0.1994660 0.2363402 0.2363402 0.4210420 0.4210420 0.4536964 0.4536964 0.5024267 0.5024267 0.5678442 0.5678442 0.6134182 0.6134182 0.6760601 0.6760601 0.7854380 0.7854380 0.8862846 0.8862846 0.9354043 0.9354043 1.1070753 1.1070753 1.1516469 1.1516469 1.1927540 1.1927540 1.2920646 1.2920646 1.5412816 1.5412816 1.5483505 1.5483505 1.7466720 1.7466720 1.8704262 1.8704262 1.9113737 1.9113737 1.9724240 1.9724240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34572 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851645 -1.9851645 -1.9848072 -1.9848072 -1.9825191 -1.9825191 -1.9798068 -1.9798068 -1.9790931 -1.9790931 -1.9786707 -1.9786707 -1.9769227 -1.9769227 -1.9754747 -1.9754747 -1.9744748 -1.9744748 -1.9729998 -1.9729998 -0.1563344 -0.1563344 -0.0104217 -0.0104217 0.1995766 0.1995766 0.2364507 0.2364507 0.4209752 0.4209752 0.4537245 0.4537245 0.5020676 0.5020676 0.5678478 0.5678478 0.6133297 0.6133297 0.6761303 0.6761303 0.7852195 0.7852195 0.8864458 0.8864458 0.9356291 0.9356291 1.1072203 1.1072203 1.1515774 1.1515774 1.1929551 1.1929551 1.2926461 1.2926461 1.5406528 1.5406528 1.5477658 1.5477658 1.7475028 1.7475028 1.8708073 1.8708073 1.9102040 1.9102040 1.9715064 1.9715064 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= 0.50000 0.34459 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851643 -1.9851643 -1.9848076 -1.9848076 -1.9825191 -1.9825191 -1.9798066 -1.9798066 -1.9790934 -1.9790934 -1.9786705 -1.9786705 -1.9769226 -1.9769226 -1.9754751 -1.9754751 -1.9744752 -1.9744752 -1.9729995 -1.9729995 -0.1563704 -0.1563704 -0.0104007 -0.0104007 0.1996881 0.1996881 0.2365616 0.2365616 0.4209083 0.4209083 0.4537518 0.4537518 0.5017080 0.5017080 0.5678508 0.5678508 0.6132407 0.6132407 0.6762004 0.6762004 0.7850012 0.7850012 0.8866080 0.8866080 0.9358533 0.9358533 1.1073660 1.1073660 1.1515057 1.1515057 1.1931630 1.1931630 1.2932287 1.2932287 1.5400228 1.5400228 1.5471822 1.5471822 1.7483327 1.7483327 1.8711755 1.8711755 1.9090371 1.9090371 1.9706035 1.9706035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34347 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851641 -1.9851641 -1.9848080 -1.9848080 -1.9825191 -1.9825191 -1.9798064 -1.9798064 -1.9790936 -1.9790936 -1.9786704 -1.9786704 -1.9769224 -1.9769224 -1.9754755 -1.9754755 -1.9744755 -1.9744755 -1.9729992 -1.9729992 -0.1564065 -0.1564065 -0.0103796 -0.0103796 0.1998004 0.1998004 0.2366731 0.2366731 0.4208413 0.4208413 0.4537783 0.4537783 0.5013480 0.5013480 0.5678533 0.5678533 0.6131513 0.6131513 0.6762704 0.6762704 0.7847830 0.7847830 0.8867711 0.8867711 0.9360767 0.9360767 1.1075124 1.1075124 1.1514318 1.1514318 1.1933776 1.1933776 1.2938121 1.2938121 1.5393918 1.5393918 1.5465999 1.5465999 1.7491619 1.7491619 1.8715301 1.8715301 1.9078733 1.9078733 1.9697158 1.9697158 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) : 0.1 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34234 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851640 -1.9851640 -1.9848084 -1.9848084 -1.9825191 -1.9825191 -1.9798062 -1.9798062 -1.9790939 -1.9790939 -1.9786703 -1.9786703 -1.9769223 -1.9769223 -1.9754758 -1.9754758 -1.9744759 -1.9744759 -1.9729990 -1.9729990 -0.1564429 -0.1564429 -0.0103585 -0.0103585 0.1999136 0.1999136 0.2367851 0.2367851 0.4207742 0.4207742 0.4538042 0.4538042 0.5009877 0.5009877 0.5678552 0.5678552 0.6130615 0.6130615 0.6763403 0.6763403 0.7845651 0.7845651 0.8869352 0.8869352 0.9362994 0.9362994 1.1076593 1.1076593 1.1513559 1.1513559 1.1935988 1.1935988 1.2943964 1.2943964 1.5387596 1.5387596 1.5460189 1.5460189 1.7499901 1.7499901 1.8718703 1.8718703 1.9067129 1.9067129 1.9688438 1.9688438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34122 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851638 -1.9851638 -1.9848088 -1.9848088 -1.9825191 -1.9825191 -1.9798060 -1.9798060 -1.9790942 -1.9790942 -1.9786702 -1.9786702 -1.9769222 -1.9769222 -1.9754762 -1.9754762 -1.9744762 -1.9744762 -1.9729987 -1.9729987 -0.1564793 -0.1564793 -0.0103373 -0.0103373 0.2000276 0.2000276 0.2368976 0.2368976 0.4207070 0.4207070 0.4538292 0.4538292 0.5006271 0.5006271 0.5678565 0.5678565 0.6129712 0.6129712 0.6764101 0.6764101 0.7843474 0.7843474 0.8871002 0.8871002 0.9365213 0.9365213 1.1078068 1.1078068 1.1512779 1.1512779 1.1938265 1.1938265 1.2949817 1.2949817 1.5381262 1.5381262 1.5454394 1.5454394 1.7508174 1.7508174 1.8721952 1.8721952 1.9055563 1.9055563 1.9679882 1.9679882 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34009 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851636 -1.9851636 -1.9848092 -1.9848092 -1.9825191 -1.9825191 -1.9798058 -1.9798058 -1.9790945 -1.9790945 -1.9786701 -1.9786701 -1.9769221 -1.9769221 -1.9754765 -1.9754765 -1.9744766 -1.9744766 -1.9729985 -1.9729985 -0.1565159 -0.1565159 -0.0103161 -0.0103161 0.2001425 0.2001425 0.2370106 0.2370106 0.4206398 0.4206398 0.4538534 0.4538534 0.5002663 0.5002663 0.5678572 0.5678572 0.6128805 0.6128805 0.6764798 0.6764798 0.7841300 0.7841300 0.8872661 0.8872661 0.9367424 0.9367424 1.1079548 1.1079548 1.1511981 1.1511981 1.1940608 1.1940608 1.2955678 1.2955678 1.5374915 1.5374915 1.5448613 1.5448613 1.7516436 1.7516436 1.8725039 1.8725039 1.9044039 1.9044039 1.9671495 1.9671495 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= 0.50000 0.33896 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851634 -1.9851634 -1.9848096 -1.9848096 -1.9825191 -1.9825191 -1.9798055 -1.9798055 -1.9790948 -1.9790948 -1.9786699 -1.9786699 -1.9769219 -1.9769219 -1.9754769 -1.9754769 -1.9744769 -1.9744769 -1.9729982 -1.9729982 -0.1565527 -0.1565527 -0.0102948 -0.0102948 0.2002583 0.2002583 0.2371240 0.2371240 0.4205725 0.4205725 0.4538769 0.4538769 0.4999052 0.4999052 0.5678574 0.5678574 0.6127894 0.6127894 0.6765494 0.6765494 0.7839128 0.7839128 0.8874329 0.8874329 0.9369628 0.9369628 1.1081034 1.1081034 1.1511166 1.1511166 1.1943014 1.1943014 1.2961549 1.2961549 1.5368557 1.5368557 1.5442849 1.5442849 1.7524686 1.7524686 1.8727954 1.8727954 1.9032560 1.9032560 1.9663284 1.9663284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33784 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851632 -1.9851632 -1.9848100 -1.9848100 -1.9825191 -1.9825191 -1.9798053 -1.9798053 -1.9790951 -1.9790951 -1.9786698 -1.9786698 -1.9769218 -1.9769218 -1.9754773 -1.9754773 -1.9744773 -1.9744773 -1.9729979 -1.9729979 -0.1565895 -0.1565895 -0.0102735 -0.0102735 0.2003749 0.2003749 0.2372380 0.2372380 0.4205052 0.4205052 0.4538994 0.4538994 0.4995439 0.4995439 0.5678570 0.5678570 0.6126979 0.6126979 0.6766188 0.6766188 0.7836959 0.7836959 0.8876006 0.8876006 0.9371823 0.9371823 1.1082524 1.1082524 1.1510333 1.1510333 1.1945483 1.1945483 1.2967428 1.2967428 1.5362185 1.5362185 1.5437100 1.5437100 1.7532924 1.7532924 1.8730689 1.8730689 1.9021132 1.9021132 1.9655254 1.9655254 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)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33671 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851631 -1.9851631 -1.9848104 -1.9848104 -1.9825191 -1.9825191 -1.9798051 -1.9798051 -1.9790954 -1.9790954 -1.9786697 -1.9786697 -1.9769217 -1.9769217 -1.9754776 -1.9754776 -1.9744776 -1.9744776 -1.9729977 -1.9729977 -0.1566265 -0.1566265 -0.0102521 -0.0102521 0.2004923 0.2004923 0.2373525 0.2373525 0.4204378 0.4204378 0.4539211 0.4539211 0.4991825 0.4991825 0.5678560 0.5678560 0.6126060 0.6126060 0.6766882 0.6766882 0.7834794 0.7834794 0.8877691 0.8877691 0.9374010 0.9374010 1.1084020 1.1084020 1.1509486 1.1509486 1.1948014 1.1948014 1.2973316 1.2973316 1.5355800 1.5355800 1.5431368 1.5431368 1.7541148 1.7541148 1.8733230 1.8733230 1.9009760 1.9009760 1.9647412 1.9647412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33559 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851629 -1.9851629 -1.9848108 -1.9848108 -1.9825191 -1.9825191 -1.9798049 -1.9798049 -1.9790957 -1.9790957 -1.9786696 -1.9786696 -1.9769215 -1.9769215 -1.9754780 -1.9754780 -1.9744780 -1.9744780 -1.9729974 -1.9729974 -0.1566637 -0.1566637 -0.0102307 -0.0102307 0.2006106 0.2006106 0.2374674 0.2374674 0.4203703 0.4203703 0.4539419 0.4539419 0.4988209 0.4988209 0.5678545 0.5678545 0.6125137 0.6125137 0.6767574 0.6767574 0.7832631 0.7832631 0.8879385 0.8879385 0.9376189 0.9376189 1.1085520 1.1085520 1.1508623 1.1508623 1.1950606 1.1950606 1.2979213 1.2979213 1.5349402 1.5349402 1.5425654 1.5425654 1.7549358 1.7549358 1.8735568 1.8735568 1.8998450 1.8998450 1.9639766 1.9639766 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)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33446 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851627 -1.9851627 -1.9848112 -1.9848112 -1.9825191 -1.9825191 -1.9798046 -1.9798046 -1.9790960 -1.9790960 -1.9786694 -1.9786694 -1.9769214 -1.9769214 -1.9754784 -1.9754784 -1.9744783 -1.9744783 -1.9729971 -1.9729971 -0.1567010 -0.1567010 -0.0102093 -0.0102093 0.2007297 0.2007297 0.2375828 0.2375828 0.4203028 0.4203028 0.4539617 0.4539617 0.4984593 0.4984593 0.5678524 0.5678524 0.6124209 0.6124209 0.6768264 0.6768264 0.7830472 0.7830472 0.8881088 0.8881088 0.9378359 0.9378359 1.1087024 1.1087024 1.1507747 1.1507747 1.1953259 1.1953259 1.2985119 1.2985119 1.5342991 1.5342991 1.5419958 1.5419958 1.7557553 1.7557553 1.8737688 1.8737688 1.8987210 1.8987210 1.9632320 1.9632320 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= 0.50000 0.33333 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851625 -1.9851625 -1.9848116 -1.9848116 -1.9825191 -1.9825191 -1.9798044 -1.9798044 -1.9790962 -1.9790962 -1.9786693 -1.9786693 -1.9769212 -1.9769212 -1.9754788 -1.9754788 -1.9744787 -1.9744787 -1.9729968 -1.9729968 -0.1567384 -0.1567384 -0.0101878 -0.0101878 0.2008497 0.2008497 0.2376986 0.2376986 0.4202353 0.4202353 0.4539806 0.4539806 0.4980977 0.4980977 0.5678497 0.5678497 0.6123278 0.6123278 0.6768954 0.6768954 0.7828317 0.7828317 0.8882798 0.8882798 0.9380520 0.9380520 1.1088532 1.1088532 1.1506859 1.1506859 1.1955971 1.1955971 1.2991033 1.2991033 1.5336565 1.5336565 1.5414281 1.5414281 1.7565732 1.7565732 1.8739578 1.8739578 1.8976047 1.8976047 1.9625082 1.9625082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33221 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851623 -1.9851623 -1.9848120 -1.9848120 -1.9825191 -1.9825191 -1.9798042 -1.9798042 -1.9790965 -1.9790965 -1.9786692 -1.9786692 -1.9769211 -1.9769211 -1.9754791 -1.9754791 -1.9744791 -1.9744791 -1.9729966 -1.9729966 -0.1567759 -0.1567759 -0.0101663 -0.0101663 0.2009705 0.2009705 0.2378149 0.2378149 0.4201677 0.4201677 0.4539985 0.4539985 0.4977361 0.4977361 0.5678465 0.5678465 0.6122343 0.6122343 0.6769642 0.6769642 0.7826166 0.7826166 0.8884517 0.8884517 0.9382673 0.9382673 1.1090044 1.1090044 1.1505960 1.1505960 1.1958741 1.1958741 1.2996956 1.2996956 1.5330126 1.5330126 1.5408623 1.5408623 1.7573893 1.7573893 1.8741222 1.8741222 1.8964971 1.8964971 1.9618059 1.9618059 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= 0.50000 0.33108 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851621 -1.9851621 -1.9848124 -1.9848124 -1.9825191 -1.9825191 -1.9798039 -1.9798039 -1.9790968 -1.9790968 -1.9786691 -1.9786691 -1.9769210 -1.9769210 -1.9754795 -1.9754795 -1.9744794 -1.9744794 -1.9729963 -1.9729963 -0.1568136 -0.1568136 -0.0101447 -0.0101447 0.2010922 0.2010922 0.2379317 0.2379317 0.4201000 0.4201000 0.4540154 0.4540154 0.4973745 0.4973745 0.5678427 0.5678427 0.6121404 0.6121404 0.6770328 0.6770328 0.7824018 0.7824018 0.8886244 0.8886244 0.9384816 0.9384816 1.1091560 1.1091560 1.1505051 1.1505051 1.1961569 1.1961569 1.3002888 1.3002888 1.5323672 1.5323672 1.5402984 1.5402984 1.7582035 1.7582035 1.8742604 1.8742604 1.8953993 1.8953993 1.9611257 1.9611257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32995 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851619 -1.9851619 -1.9848128 -1.9848128 -1.9825190 -1.9825190 -1.9798037 -1.9798037 -1.9790971 -1.9790971 -1.9786689 -1.9786689 -1.9769208 -1.9769208 -1.9754799 -1.9754799 -1.9744798 -1.9744798 -1.9729960 -1.9729960 -0.1568514 -0.1568514 -0.0101231 -0.0101231 0.2012147 0.2012147 0.2380489 0.2380489 0.4200324 0.4200324 0.4540312 0.4540312 0.4970130 0.4970130 0.5678383 0.5678383 0.6120461 0.6120461 0.6771013 0.6771013 0.7821874 0.7821874 0.8887978 0.8887978 0.9386950 0.9386950 1.1093078 1.1093078 1.1504132 1.1504132 1.1964454 1.1964454 1.3008828 1.3008828 1.5317205 1.5317205 1.5397366 1.5397366 1.7590157 1.7590157 1.8743707 1.8743707 1.8943124 1.8943124 1.9604683 1.9604683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32883 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851617 -1.9851617 -1.9848132 -1.9848132 -1.9825190 -1.9825190 -1.9798034 -1.9798034 -1.9790974 -1.9790974 -1.9786688 -1.9786688 -1.9769207 -1.9769207 -1.9754803 -1.9754803 -1.9744801 -1.9744801 -1.9729957 -1.9729957 -0.1568893 -0.1568893 -0.0101015 -0.0101015 0.2013381 0.2013381 0.2381665 0.2381665 0.4199646 0.4199646 0.4540459 0.4540459 0.4966517 0.4966517 0.5678334 0.5678334 0.6119514 0.6119514 0.6771696 0.6771696 0.7819735 0.7819735 0.8889720 0.8889720 0.9389075 0.9389075 1.1094599 1.1094599 1.1503206 1.1503206 1.1967395 1.1967395 1.3014776 1.3014776 1.5310723 1.5310723 1.5391769 1.5391769 1.7598259 1.7598259 1.8744510 1.8744510 1.8932380 1.8932380 1.9598344 1.9598344 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= 0.50000 0.32770 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851615 -1.9851615 -1.9848136 -1.9848136 -1.9825190 -1.9825190 -1.9798032 -1.9798032 -1.9790977 -1.9790977 -1.9786687 -1.9786687 -1.9769205 -1.9769205 -1.9754806 -1.9754806 -1.9744805 -1.9744805 -1.9729954 -1.9729954 -0.1569273 -0.1569273 -0.0100798 -0.0100798 0.2014623 0.2014623 0.2382846 0.2382846 0.4198969 0.4198969 0.4540595 0.4540595 0.4962906 0.4962906 0.5678279 0.5678279 0.6118563 0.6118563 0.6772378 0.6772378 0.7817600 0.7817600 0.8891470 0.8891470 0.9391190 0.9391190 1.1096123 1.1096123 1.1502273 1.1502273 1.1970391 1.1970391 1.3020733 1.3020733 1.5304227 1.5304227 1.5386192 1.5386192 1.7606337 1.7606337 1.8744992 1.8744992 1.8921778 1.8921778 1.9592245 1.9592245 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= 0.50000 0.32658 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851613 -1.9851613 -1.9848141 -1.9848141 -1.9825190 -1.9825190 -1.9798029 -1.9798029 -1.9790980 -1.9790980 -1.9786685 -1.9786685 -1.9769204 -1.9769204 -1.9754810 -1.9754810 -1.9744808 -1.9744808 -1.9729951 -1.9729951 -0.1569654 -0.1569654 -0.0100581 -0.0100581 0.2015873 0.2015873 0.2384031 0.2384031 0.4198291 0.4198291 0.4540720 0.4540720 0.4959297 0.4959297 0.5678219 0.5678219 0.6117609 0.6117609 0.6773058 0.6773058 0.7815470 0.7815470 0.8893227 0.8893227 0.9393296 0.9393296 1.1097649 1.1097649 1.1501334 1.1501334 1.1973441 1.1973441 1.3026699 1.3026699 1.5297716 1.5297716 1.5380637 1.5380637 1.7614392 1.7614392 1.8745128 1.8745128 1.8911336 1.8911336 1.9586394 1.9586394 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= 0.50000 0.32545 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851611 -1.9851611 -1.9848145 -1.9848145 -1.9825190 -1.9825190 -1.9798027 -1.9798027 -1.9790983 -1.9790983 -1.9786684 -1.9786684 -1.9769202 -1.9769202 -1.9754814 -1.9754814 -1.9744812 -1.9744812 -1.9729948 -1.9729948 -0.1570037 -0.1570037 -0.0100364 -0.0100364 0.2017132 0.2017132 0.2385221 0.2385221 0.4197613 0.4197613 0.4540833 0.4540833 0.4955691 0.4955691 0.5678153 0.5678153 0.6116651 0.6116651 0.6773736 0.6773736 0.7813344 0.7813344 0.8894991 0.8894991 0.9395392 0.9395392 1.1099177 1.1099177 1.1500390 1.1500390 1.1976545 1.1976545 1.3032672 1.3032672 1.5291192 1.5291192 1.5375103 1.5375103 1.7622421 1.7622421 1.8744891 1.8744891 1.8901077 1.8901077 1.9580796 1.9580796 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= 0.50000 0.32432 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851609 -1.9851609 -1.9848149 -1.9848149 -1.9825190 -1.9825190 -1.9798024 -1.9798024 -1.9790986 -1.9790986 -1.9786683 -1.9786683 -1.9769201 -1.9769201 -1.9754818 -1.9754818 -1.9744816 -1.9744816 -1.9729946 -1.9729946 -0.1570421 -0.1570421 -0.0100147 -0.0100147 0.2018400 0.2018400 0.2386414 0.2386414 0.4196935 0.4196935 0.4540933 0.4540933 0.4952088 0.4952088 0.5678081 0.5678081 0.6115689 0.6115689 0.6774412 0.6774412 0.7811224 0.7811224 0.8896762 0.8896762 0.9397478 0.9397478 1.1100706 1.1100706 1.1499443 1.1499443 1.1979700 1.1979700 1.3038654 1.3038654 1.5284653 1.5284653 1.5369592 1.5369592 1.7630422 1.7630422 1.8744251 1.8744251 1.8891027 1.8891027 1.9575458 1.9575458 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= 0.50000 0.32320 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851607 -1.9851607 -1.9848153 -1.9848153 -1.9825190 -1.9825190 -1.9798022 -1.9798022 -1.9790989 -1.9790989 -1.9786681 -1.9786681 -1.9769199 -1.9769199 -1.9754822 -1.9754822 -1.9744819 -1.9744819 -1.9729943 -1.9729943 -0.1570805 -0.1570805 -0.0099929 -0.0099929 0.2019675 0.2019675 0.2387612 0.2387612 0.4196257 0.4196257 0.4541021 0.4541021 0.4948489 0.4948489 0.5678005 0.5678005 0.6114724 0.6114724 0.6775087 0.6775087 0.7809108 0.7809108 0.8898541 0.8898541 0.9399553 0.9399553 1.1102236 1.1102236 1.1498494 1.1498494 1.1982908 1.1982908 1.3044645 1.3044645 1.5278099 1.5278099 1.5364102 1.5364102 1.7638395 1.7638395 1.8743177 1.8743177 1.8881213 1.8881213 1.9570385 1.9570385 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= 0.50000 0.32207 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851604 -1.9851604 -1.9848157 -1.9848157 -1.9825190 -1.9825190 -1.9798019 -1.9798019 -1.9790991 -1.9790991 -1.9786680 -1.9786680 -1.9769198 -1.9769198 -1.9754825 -1.9754825 -1.9744823 -1.9744823 -1.9729940 -1.9729940 -0.1571191 -0.1571191 -0.0099711 -0.0099711 0.2020959 0.2020959 0.2388813 0.2388813 0.4195578 0.4195578 0.4541097 0.4541097 0.4944894 0.4944894 0.5677922 0.5677922 0.6113755 0.6113755 0.6775760 0.6775760 0.7806998 0.7806998 0.8900326 0.8900326 0.9401619 0.9401619 1.1103767 1.1103767 1.1497544 1.1497544 1.1986166 1.1986166 1.3050643 1.3050643 1.5271532 1.5271532 1.5358636 1.5358636 1.7646337 1.7646337 1.8741632 1.8741632 1.8871668 1.8871668 1.9565582 1.9565582 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32095 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851602 -1.9851602 -1.9848162 -1.9848162 -1.9825190 -1.9825190 -1.9798017 -1.9798017 -1.9790994 -1.9790994 -1.9786679 -1.9786679 -1.9769196 -1.9769196 -1.9754829 -1.9754829 -1.9744826 -1.9744826 -1.9729937 -1.9729937 -0.1571578 -0.1571578 -0.0099493 -0.0099493 0.2022252 0.2022252 0.2390019 0.2390019 0.4194899 0.4194899 0.4541158 0.4541158 0.4941304 0.4941304 0.5677834 0.5677834 0.6112782 0.6112782 0.6776431 0.6776431 0.7804893 0.7804893 0.8902117 0.8902117 0.9403674 0.9403674 1.1105298 1.1105298 1.1496594 1.1496594 1.1989474 1.1989474 1.3056649 1.3056649 1.5264951 1.5264951 1.5353192 1.5353192 1.7654246 1.7654246 1.8739581 1.8739581 1.8862425 1.8862425 1.9561055 1.9561055 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= 0.50000 0.31982 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851600 -1.9851600 -1.9848166 -1.9848166 -1.9825190 -1.9825190 -1.9798014 -1.9798014 -1.9790997 -1.9790997 -1.9786677 -1.9786677 -1.9769195 -1.9769195 -1.9754833 -1.9754833 -1.9744830 -1.9744830 -1.9729934 -1.9729934 -0.1571966 -0.1571966 -0.0099275 -0.0099275 0.2023553 0.2023553 0.2391228 0.2391228 0.4194220 0.4194220 0.4541206 0.4541206 0.4937719 0.4937719 0.5677741 0.5677741 0.6111806 0.6111806 0.6777100 0.6777100 0.7802793 0.7802793 0.8903916 0.8903916 0.9405719 0.9405719 1.1106829 1.1106829 1.1495644 1.1495644 1.1992832 1.1992832 1.3062664 1.3062664 1.5258356 1.5258356 1.5347771 1.5347771 1.7662121 1.7662121 1.8736985 1.8736985 1.8853518 1.8853518 1.9556809 1.9556809 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= 0.50000 0.31869 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851598 -1.9851598 -1.9848170 -1.9848170 -1.9825190 -1.9825190 -1.9798012 -1.9798012 -1.9791000 -1.9791000 -1.9786676 -1.9786676 -1.9769193 -1.9769193 -1.9754837 -1.9754837 -1.9744833 -1.9744833 -1.9729930 -1.9729930 -0.1572355 -0.1572355 -0.0099057 -0.0099057 0.2024862 0.2024862 0.2392442 0.2392442 0.4193541 0.4193541 0.4541240 0.4541240 0.4934140 0.4934140 0.5677643 0.5677643 0.6110827 0.6110827 0.6777767 0.6777767 0.7800699 0.7800699 0.8905720 0.8905720 0.9407754 0.9407754 1.1108359 1.1108359 1.1494697 1.1494697 1.1996237 1.1996237 1.3068686 1.3068686 1.5251747 1.5251747 1.5342373 1.5342373 1.7669959 1.7669959 1.8733813 1.8733813 1.8844979 1.8844979 1.9552846 1.9552846 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= 0.50000 0.31757 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851596 -1.9851596 -1.9848174 -1.9848174 -1.9825190 -1.9825190 -1.9798009 -1.9798009 -1.9791003 -1.9791003 -1.9786675 -1.9786675 -1.9769192 -1.9769192 -1.9754841 -1.9754841 -1.9744837 -1.9744837 -1.9729927 -1.9729927 -0.1572745 -0.1572745 -0.0098838 -0.0098838 0.2026180 0.2026180 0.2393659 0.2393659 0.4192862 0.4192862 0.4541260 0.4541260 0.4930568 0.4930568 0.5677539 0.5677539 0.6109844 0.6109844 0.6778432 0.6778432 0.7798610 0.7798610 0.8907531 0.8907531 0.9409777 0.9409777 1.1109888 1.1109888 1.1493753 1.1493753 1.1999690 1.1999690 1.3074717 1.3074717 1.5245124 1.5245124 1.5336998 1.5336998 1.7677758 1.7677758 1.8730034 1.8730034 1.8836835 1.8836835 1.9549172 1.9549172 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= 0.50000 0.31644 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851593 -1.9851593 -1.9848179 -1.9848179 -1.9825189 -1.9825189 -1.9798007 -1.9798007 -1.9791006 -1.9791006 -1.9786673 -1.9786673 -1.9769190 -1.9769190 -1.9754845 -1.9754845 -1.9744841 -1.9744841 -1.9729924 -1.9729924 -0.1573136 -0.1573136 -0.0098619 -0.0098619 0.2027506 0.2027506 0.2394880 0.2394880 0.4192183 0.4192183 0.4541264 0.4541264 0.4927002 0.4927002 0.5677429 0.5677429 0.6108858 0.6108858 0.6779096 0.6779096 0.7796528 0.7796528 0.8909348 0.8909348 0.9411790 0.9411790 1.1111416 1.1111416 1.1492814 1.1492814 1.2003190 1.2003190 1.3080755 1.3080755 1.5238488 1.5238488 1.5331647 1.5331647 1.7685515 1.7685515 1.8725630 1.8725630 1.8829104 1.8829104 1.9545789 1.9545789 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= 0.50000 0.31532 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851591 -1.9851591 -1.9848183 -1.9848183 -1.9825189 -1.9825189 -1.9798004 -1.9798004 -1.9791009 -1.9791009 -1.9786672 -1.9786672 -1.9769188 -1.9769188 -1.9754849 -1.9754849 -1.9744844 -1.9744844 -1.9729921 -1.9729921 -0.1573528 -0.1573528 -0.0098400 -0.0098400 0.2028840 0.2028840 0.2396104 0.2396104 0.4191504 0.4191504 0.4541254 0.4541254 0.4923444 0.4923444 0.5677315 0.5677315 0.6107868 0.6107868 0.6779757 0.6779757 0.7794451 0.7794451 0.8911171 0.8911171 0.9413792 0.9413792 1.1112942 1.1112942 1.1491880 1.1491880 1.2006736 1.2006736 1.3086801 1.3086801 1.5231840 1.5231840 1.5326319 1.5326319 1.7693228 1.7693228 1.8720596 1.8720596 1.8821792 1.8821792 1.9542700 1.9542700 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= 0.50000 0.31419 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851589 -1.9851589 -1.9848187 -1.9848187 -1.9825189 -1.9825189 -1.9798001 -1.9798001 -1.9791012 -1.9791012 -1.9786671 -1.9786671 -1.9769187 -1.9769187 -1.9754852 -1.9754852 -1.9744848 -1.9744848 -1.9729918 -1.9729918 -0.1573921 -0.1573921 -0.0098181 -0.0098181 0.2030182 0.2030182 0.2397333 0.2397333 0.4190825 0.4190825 0.4541227 0.4541227 0.4919893 0.4919893 0.5677194 0.5677194 0.6106876 0.6106876 0.6780416 0.6780416 0.7792381 0.7792381 0.8913000 0.8913000 0.9415783 0.9415783 1.1114466 1.1114466 1.1490953 1.1490953 1.2010327 1.2010327 1.3092855 1.3092855 1.5225178 1.5225178 1.5321015 1.5321015 1.7700895 1.7700895 1.8714943 1.8714943 1.8814887 1.8814887 1.9539907 1.9539907 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= 0.50000 0.31306 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392554 -3.2392554 -3.2138483 -3.2138483 -1.9851586 -1.9851586 -1.9848192 -1.9848192 -1.9825189 -1.9825189 -1.9797999 -1.9797999 -1.9791015 -1.9791015 -1.9786669 -1.9786669 -1.9769185 -1.9769185 -1.9754856 -1.9754856 -1.9744851 -1.9744851 -1.9729915 -1.9729915 -0.1574314 -0.1574314 -0.0097962 -0.0097962 0.2031533 0.2031533 0.2398564 0.2398564 0.4190146 0.4190146 0.4541184 0.4541184 0.4916352 0.4916352 0.5677069 0.5677069 0.6105879 0.6105879 0.6781073 0.6781073 0.7790317 0.7790317 0.8914835 0.8914835 0.9417762 0.9417762 1.1115986 1.1115986 1.1490034 1.1490034 1.2013962 1.2013962 1.3098917 1.3098917 1.5218503 1.5218503 1.5315734 1.5315734 1.7708511 1.7708511 1.8708697 1.8708697 1.8808366 1.8808366 1.9537411 1.9537411 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)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31194 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851584 -1.9851584 -1.9848196 -1.9848196 -1.9825189 -1.9825189 -1.9797996 -1.9797996 -1.9791018 -1.9791018 -1.9786668 -1.9786668 -1.9769183 -1.9769183 -1.9754860 -1.9754860 -1.9744855 -1.9744855 -1.9729912 -1.9729912 -0.1574709 -0.1574709 -0.0097743 -0.0097743 0.2032892 0.2032892 0.2399800 0.2399800 0.4189467 0.4189467 0.4541124 0.4541124 0.4912819 0.4912819 0.5676938 0.5676938 0.6104880 0.6104880 0.6781728 0.6781728 0.7788259 0.7788259 0.8916675 0.8916675 0.9419731 0.9419731 1.1117504 1.1117504 1.1489124 1.1489124 1.2017641 1.2017641 1.3104986 1.3104986 1.5211817 1.5211817 1.5310477 1.5310477 1.7716075 1.7716075 1.8701900 1.8701900 1.8802188 1.8802188 1.9535213 1.9535213 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= 0.50000 0.31081 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851582 -1.9851582 -1.9848200 -1.9848200 -1.9825189 -1.9825189 -1.9797993 -1.9797993 -1.9791021 -1.9791021 -1.9786667 -1.9786667 -1.9769182 -1.9769182 -1.9754864 -1.9754864 -1.9744859 -1.9744859 -1.9729909 -1.9729909 -0.1575104 -0.1575104 -0.0097524 -0.0097524 0.2034260 0.2034260 0.2401038 0.2401038 0.4188788 0.4188788 0.4541048 0.4541048 0.4909297 0.4909297 0.5676802 0.5676802 0.6103878 0.6103878 0.6782380 0.6782380 0.7786208 0.7786208 0.8918520 0.8918520 0.9421688 0.9421688 1.1119017 1.1119017 1.1488224 1.1488224 1.2021363 1.2021363 1.3111063 1.3111063 1.5205118 1.5205118 1.5305244 1.5305244 1.7723583 1.7723583 1.8694605 1.8694605 1.8796304 1.8796304 1.9533314 1.9533314 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)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30968 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851579 -1.9851579 -1.9848205 -1.9848205 -1.9825189 -1.9825189 -1.9797990 -1.9797990 -1.9791023 -1.9791023 -1.9786665 -1.9786665 -1.9769180 -1.9769180 -1.9754868 -1.9754868 -1.9744862 -1.9744862 -1.9729905 -1.9729905 -0.1575501 -0.1575501 -0.0097304 -0.0097304 0.2035635 0.2035635 0.2402280 0.2402280 0.4188110 0.4188110 0.4540953 0.4540953 0.4905784 0.4905784 0.5676661 0.5676661 0.6102873 0.6102873 0.6783031 0.6783031 0.7784163 0.7784163 0.8920371 0.8920371 0.9423633 0.9423633 1.1120526 1.1120526 1.1487335 1.1487335 1.2025128 1.2025128 1.3117148 1.3117148 1.5198407 1.5198407 1.5300035 1.5300035 1.7731032 1.7731032 1.8686870 1.8686870 1.8790658 1.8790658 1.9531712 1.9531712 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= 0.50000 0.30856 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851577 -1.9851577 -1.9848209 -1.9848209 -1.9825189 -1.9825189 -1.9797988 -1.9797988 -1.9791026 -1.9791026 -1.9786664 -1.9786664 -1.9769178 -1.9769178 -1.9754872 -1.9754872 -1.9744866 -1.9744866 -1.9729902 -1.9729902 -0.1575898 -0.1575898 -0.0097085 -0.0097085 0.2037019 0.2037019 0.2403526 0.2403526 0.4187431 0.4187431 0.4540840 0.4540840 0.4902283 0.4902283 0.5676515 0.5676515 0.6101864 0.6101864 0.6783679 0.6783679 0.7782125 0.7782125 0.8922227 0.8922227 0.9425567 0.9425567 1.1122030 1.1122030 1.1486459 1.1486459 1.2028933 1.2028933 1.3123240 1.3123240 1.5191685 1.5191685 1.5294849 1.5294849 1.7738417 1.7738417 1.8678757 1.8678757 1.8785195 1.8785195 1.9530407 1.9530407 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= 0.50000 0.30743 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851574 -1.9851574 -1.9848214 -1.9848214 -1.9825188 -1.9825188 -1.9797985 -1.9797985 -1.9791029 -1.9791029 -1.9786662 -1.9786662 -1.9769177 -1.9769177 -1.9754876 -1.9754876 -1.9744870 -1.9744870 -1.9729899 -1.9729899 -0.1576296 -0.1576296 -0.0096865 -0.0096865 0.2038411 0.2038411 0.2404774 0.2404774 0.4186753 0.4186753 0.4540708 0.4540708 0.4898794 0.4898794 0.5676363 0.5676363 0.6100853 0.6100853 0.6784325 0.6784325 0.7780094 0.7780094 0.8924088 0.8924088 0.9427489 0.9427489 1.1123528 1.1123528 1.1485596 1.1485596 1.2032780 1.2032780 1.3129339 1.3129339 1.5184952 1.5184952 1.5289688 1.5289688 1.7745735 1.7745735 1.8670326 1.8670326 1.8779860 1.8779860 1.9529397 1.9529397 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30631 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851572 -1.9851572 -1.9848218 -1.9848218 -1.9825188 -1.9825188 -1.9797982 -1.9797982 -1.9791032 -1.9791032 -1.9786661 -1.9786661 -1.9769175 -1.9769175 -1.9754880 -1.9754880 -1.9744873 -1.9744873 -1.9729896 -1.9729896 -0.1576694 -0.1576694 -0.0096646 -0.0096646 0.2039812 0.2039812 0.2406026 0.2406026 0.4186074 0.4186074 0.4540558 0.4540558 0.4895317 0.4895317 0.5676206 0.5676206 0.6099838 0.6099838 0.6784969 0.6784969 0.7778070 0.7778070 0.8925954 0.8925954 0.9429400 0.9429400 1.1125020 1.1125020 1.1484748 1.1484748 1.2036666 1.2036666 1.3135446 1.3135446 1.5178208 1.5178208 1.5284549 1.5284549 1.7752982 1.7752982 1.8661633 1.8661633 1.8774604 1.8774604 1.9528680 1.9528680 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= 0.50000 0.30518 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851569 -1.9851569 -1.9848223 -1.9848223 -1.9825188 -1.9825188 -1.9797979 -1.9797979 -1.9791035 -1.9791035 -1.9786660 -1.9786660 -1.9769173 -1.9769173 -1.9754884 -1.9754884 -1.9744877 -1.9744877 -1.9729892 -1.9729892 -0.1577094 -0.1577094 -0.0096426 -0.0096426 0.2041220 0.2041220 0.2407281 0.2407281 0.4185396 0.4185396 0.4540387 0.4540387 0.4891853 0.4891853 0.5676044 0.5676044 0.6098821 0.6098821 0.6785610 0.6785610 0.7776053 0.7776053 0.8927825 0.8927825 0.9431298 0.9431298 1.1126505 1.1126505 1.1483915 1.1483915 1.2040592 1.2040592 1.3141560 1.3141560 1.5171454 1.5171454 1.5279435 1.5279435 1.7760153 1.7760153 1.8652727 1.8652727 1.8769384 1.8769384 1.9528253 1.9528253 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= 0.50000 0.30405 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851567 -1.9851567 -1.9848227 -1.9848227 -1.9825188 -1.9825188 -1.9797976 -1.9797976 -1.9791038 -1.9791038 -1.9786658 -1.9786658 -1.9769172 -1.9769172 -1.9754888 -1.9754888 -1.9744880 -1.9744880 -1.9729889 -1.9729889 -0.1577494 -0.1577494 -0.0096207 -0.0096207 0.2042637 0.2042637 0.2408539 0.2408539 0.4184718 0.4184718 0.4540196 0.4540196 0.4888402 0.4888402 0.5675877 0.5675877 0.6097801 0.6097801 0.6786249 0.6786249 0.7774043 0.7774043 0.8929701 0.8929701 0.9433185 0.9433185 1.1127983 1.1127983 1.1483100 1.1483100 1.2044557 1.2044557 1.3147682 1.3147682 1.5164689 1.5164689 1.5274344 1.5274344 1.7767243 1.7767243 1.8643654 1.8643654 1.8764163 1.8764163 1.9528111 1.9528111 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)) : 0.100 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= 0.50000 0.30293 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851564 -1.9851564 -1.9848232 -1.9848232 -1.9825188 -1.9825188 -1.9797974 -1.9797974 -1.9791041 -1.9791041 -1.9786657 -1.9786657 -1.9769170 -1.9769170 -1.9754892 -1.9754892 -1.9744884 -1.9744884 -1.9729886 -1.9729886 -0.1577895 -0.1577895 -0.0095987 -0.0095987 0.2044061 0.2044061 0.2409800 0.2409800 0.4184041 0.4184041 0.4539984 0.4539984 0.4884966 0.4884966 0.5675705 0.5675705 0.6096778 0.6096778 0.6786886 0.6786886 0.7772040 0.7772040 0.8931580 0.8931580 0.9435060 0.9435060 1.1129453 1.1129453 1.1482302 1.1482302 1.2048559 1.2048559 1.3153811 1.3153811 1.5157915 1.5157915 1.5269277 1.5269277 1.7774248 1.7774248 1.8634452 1.8634452 1.8758911 1.8758911 1.9528253 1.9528253 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= 0.50000 0.30180 0.50000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488868 -3.2488868 -3.2392555 -3.2392555 -3.2138483 -3.2138483 -1.9851562 -1.9851562 -1.9848236 -1.9848236 -1.9825188 -1.9825188 -1.9797971 -1.9797971 -1.9791044 -1.9791044 -1.9786655 -1.9786655 -1.9769168 -1.9769168 -1.9754896 -1.9754896 -1.9744888 -1.9744888 -1.9729883 -1.9729883 -0.1578296 -0.1578296 -0.0095768 -0.0095768 0.2045494 0.2045494 0.2411064 0.2411064 0.4183364 0.4183364 0.4539750 0.4539750 0.4881545 0.4881545 0.5675528 0.5675528 0.6095752 0.6095752 0.6787520 0.6787520 0.7770045 0.7770045 0.8933465 0.8933465 0.9436922 0.9436922 1.1130914 1.1130914 1.1481524 1.1481524 1.2052599 1.2052599 1.3159947 1.3159947 1.5151131 1.5151131 1.5264234 1.5264234 1.7781161 1.7781161 1.8625156 1.8625156 1.8753604 1.8753604 1.9528672 1.9528672 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: 112.775063991547 Maximum CPU time: 105.590000000000